smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@H]3CC[C@@]21C 40492387 XBUYXFCVYBEJCF-FLVLYDBPSA-N 366.501 4.414 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@H]1CNC[C@H]21 102016789 IVAYIQFBTMAVPQ-WZAOKPAGSA-N 367.533 4.063 30 1 FIEF C=CCc1cccc2nc([C@@H](N)Cc3cccc(Br)c3)[nH]c12 586983825 JMAUNICKRQSCEE-HNNXBMFYSA-N 356.267 4.296 30 1 FIEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC 587444131 YKBTXZGUWACTBN-VGOFRKELSA-N 350.414 4.311 30 1 FIEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)C=CC(C)(C)O2 2356396187 CVMUWVCGBFJJFI-UHFFFAOYSA-N 352.386 4.187 30 1 FIEF O/N=C(\NCc1ccccc1)c1cccnc1Oc1c(F)cccc1F 72102073 KTBIVUWNJDMWLC-UHFFFAOYSA-N 355.344 4.078 30 1 FIEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2cnc(C3CC3)o2)cc1 103251561 VFVVXZLMBWETAN-VAMGGRTRSA-N 360.413 4.222 30 1 FIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1F 169721868 HHAJJGVMNIFIKF-AKCHCHLHSA-N 360.388 4.457 30 1 FIEF N#Cc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)cc1 205727620 KJFKKEXPIRFERJ-UHFFFAOYSA-N 350.324 4.461 30 1 FIEF C#CCC1(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CCCCC1 586877808 QLOAINJHTNOLTJ-UHFFFAOYSA-N 370.396 4.082 30 1 FIEF N#Cc1cc2[nH]c(-c3cccc(OCC(F)F)n3)nc2cc1C(F)(F)F 587126778 YOGTZIABDHOOAZ-UHFFFAOYSA-N 368.265 4.159 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cc(C#N)ccn3)cc1)O2 587394007 PJHCKASJIXFAHL-NRFANRHFSA-N 355.397 4.217 30 1 FIEF C/C(=N\NC(=S)NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1 1857582853 MJOKTMFDUXTEEZ-YDZHTSKRSA-N 370.909 4.252 30 1 FIEF C=C[C@H](CC)c1c(OC)cc2oc3ccc(OC)c(OC)c3c(=O)c2c1O 2356620513 VQWYVGSKNQTPAC-LLVKDONJSA-N 370.401 4.357 30 1 FIEF O/C(=N\CCC(F)(F)F)[C@H]1Cc2c(-c3cccc(F)c3)ccnc2O1 61897082 RZYXQAPRQHCEQZ-CQSZACIVSA-N 354.303 4.100 30 3 FIEF O=C(c1cccc(F)c1)N1[C@@H]2C=C[C@@H](C2)C1(C(F)(F)F)C(F)(F)F 3672019 AAUCBLGUBWYLGP-GXSJLCMTSA-N 353.237 4.090 30 1 FIEF CNc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1 28872561 HDESUHCGHCYLHU-NYYWCZLTSA-N 363.198 4.229 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 103084571 ZWXWLIRGVCGFJK-LHBYOMRUSA-N 364.441 4.050 30 1 FIEF N#CC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332786 DNZYOTDEHZUVML-CTNGQTDRSA-N 363.344 4.292 30 1 FIEF C=CCc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1O 587481758 SBKYICMDHDNTJE-LJQANCHMSA-N 368.429 4.494 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc2[nH]ccnc1-2 963185329 FCRLNPVTMCGSQY-IRLDBZIGSA-N 365.440 4.122 30 1 FIEF C=C1CCN(C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 3795709 YHUUDEBWXZFPLZ-MRXNPFEDSA-N 367.320 4.179 30 1 FIEF COc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1 14557882 QPRYWSHCBHNFJL-JXMROGBWSA-N 366.413 4.490 30 1 FIEF Fc1ccc([C@H](Cn2ccnc2)O/N=C/c2c(F)cccc2F)c(F)c1 27550796 KOHFTLNBIXPNIK-GWANWOLASA-N 363.314 4.232 30 1 FIEF Clc1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)cc1 35001185 BXXORGFNDKNXKB-XENKUQMPSA-N 353.809 4.091 30 1 FIEF CC(C)COc1cccc2occ(/C=C/C(=O)c3ccc(O)cc3)c(=O)c12 95598276 VDGNRKOBPNXCBN-DHZHZOJOSA-N 364.397 4.430 30 1 FIEF COc1ccc(/C=C2\CSC/C(=C\c3cccc(F)c3)C2=O)cc1O 299832399 FUSXPLRCRRHJCZ-BGPOSVGRSA-N 356.418 4.323 30 1 FIEF CCCCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O 473110480 WDUQFPXYBMNXMV-UHFFFAOYSA-N 372.550 4.312 30 1 FIEF O=CCCC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351980 HZUJNGWPNGWXKE-UNMCSNQZSA-N 368.404 4.408 30 1 FIEF N#Cc1c(-c2ccc(N3CCOCC3)cc2)[nH]c2ccc(F)c(Cl)c12 587632386 WBQQAAWJHHMVRD-UHFFFAOYSA-N 355.800 4.336 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cccnc12 587888727 MVRLCCUTDLOMKV-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc2nc(O)[nH]c12 587913883 MJWORIJMOGGIMN-UHFFFAOYSA-N 366.726 4.349 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CN)Cc1ccccc1 963192349 JCTCAQNXLBZDCV-JWQCQUIFSA-N 367.496 4.206 30 1 FIEF C=CCc1cc(/C=C/C(=O)c2ccc(-n3cccn3)cc2)c(OC)cc1O 1857578224 UTNKQGZWGRVZBE-DHZHZOJOSA-N 360.413 4.211 30 1 FIEF CC(=O)O[C@H]1CC(C)=CCCC(C)=CC(=O)CC2=C[C@@H](OC2=O)[C@H]1C(C)C 2356560183 UBTXWAMYUZTPAF-HBMCJLEFSA-N 374.477 4.078 30 1 FIEF COc1cc(C)ccc1OC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21 103918123 WNMWGLGLCLNMCV-LTGZKZEYSA-N 358.397 4.161 30 3 FIEF O=c1oc2ccc(/N=C/c3ccc[nH]3)cc2cc1-c1ccc2c(c1)OCO2 26279659 NCCOANBNHTWVLH-FOKLQQMPSA-N 358.353 4.267 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1C(F)F 587892588 UQSHSBSBIVVZAY-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF N#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587557901 PTPPRYMQQHRVIB-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C)cc(C(=O)O)c2c1 587909347 TTYSNUBBWSJTHE-UHFFFAOYSA-N 351.789 4.303 30 1 FIEF CC(C)(C)c1cc2c(N/N=C/c3ccc4c(c3)CNCC4)ncnc2s1 45347785 NOAKFFWQQDDEKU-YSURURNPSA-N 365.506 4.081 30 1 FIEF CC(=O)O[C@H]1/C=C(C(C)C)\C=C\[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O[C@@]12C 101136617 HVKLCFQGBOCFBB-NMBOOFCZSA-N 362.510 4.486 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)N=C(SC)[C@@H](C#N)[C@@H]1c1ccco1 169691134 HKDVDXVINDUFIG-GOEBONIOSA-N 366.442 4.252 30 1 FIEF N#Cc1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586909527 GOWJDDHPTBFSOI-HXUWFJFHSA-N 351.450 4.084 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccc(C#N)c4)o1)[C@@H](C2)C3=O 587430490 ULBGTGSRFGSYTP-AOMKIAJQSA-N 357.365 4.316 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(C#N)c2)N1 587716146 JBQLWTMLEWHOFM-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CC(F)(F)C2)N1 587722913 UKFNDXALOHHXJL-FVMDXXJSSA-N 373.216 4.277 30 1 FIEF COc1ccc2c(c1C#N)CCCC=C2c1cc(OC)c(OC)c(OC)c1 1857612907 GQDBWCSAZQSGCR-UHFFFAOYSA-N 365.429 4.361 30 1 FIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1[C@@H](C)C=C[C@@H]1C 72101585 XDYKFQFHMDJNDE-ZQDRVHJVSA-N 367.449 4.284 30 1 FIEF COc1cccc(Oc2ccc(/C(=N/O)NCC3CCCCC3)cn2)c1 72186040 YUSGRJJEHDZGGD-UHFFFAOYSA-N 355.438 4.188 30 1 FIEF C=C(CNC(=O)C(=O)CCCCCCCCCCCCC)C(=O)OC 85893985 VZEBYCQEJLVDDN-UHFFFAOYSA-N 353.503 4.102 30 1 FIEF biogenic COc1ccc(OC)c(NC(C)=C2C(=O)CC(c3ccccc3)CC2=O)c1 169344571 LVQUQOPINHYDHT-UHFFFAOYSA-N 365.429 4.106 30 1 FIEF CC(=O)O[C@H]1/C=C(C(C)C)\C=C/[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O[C@@]12C 169364032 HVKLCFQGBOCFBB-MATFJLROSA-N 362.510 4.486 30 1 FIEF Cc1cc(C#N)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731062 HHPJUDWJMDPENF-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2cccc(C=O)c2)nc1 587908154 MRXFHYSQJQRMSG-UHFFFAOYSA-N 364.788 4.143 30 1 FIEF COC(=O)c1cc(F)c(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587915552 UCQBEGLWKCBMQE-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF C#CCCCCCCCCCCC[C@H](C[C@@H](CO)OC(C)=O)OC(C)=O 2356404279 IZZMHMQKCUHJNR-RTWAWAEBSA-N 368.514 4.157 30 1 FIEF COc1c(O)c(OCC=C(C)C)cc(O)c1C(=O)C=Cc1ccccc1 2356613716 VXDMVJVNEWWRAI-UHFFFAOYSA-N 354.402 4.348 30 1 FIEF N#Cc1ccc(Cn2ccc(OCc3ccccc3)cc2=O)c(Cl)c1 29047778 QFGISWQPKALNCO-UHFFFAOYSA-N 350.805 4.001 30 1 FIEF COc1cc(OC)c(/C=C/C(=O)c2ccccc2O)cc1Br 96923902 KEKDEKFDMKYXED-BQYQJAHWSA-N 363.207 4.068 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@](C)(O)C[C@]12C 2356359576 NVFLFMSIUUPFBG-VBLJBPERSA-N 358.522 4.330 30 1 FIEF CC1=C(CC2=C(O)c3c(cc(O)c(C)c3O)C(=O)C2=O)CCC(C)(C)C1 2356342820 HFNSTSXXMAHKEJ-UHFFFAOYSA-N 356.418 4.357 30 1 FIEF Cc1cccc(S[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 473089750 LSADVGQPIFHTLZ-FQEVSTJZSA-N 350.439 4.441 30 1 FIEF Cc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567562 DRKLIWNJLDSKBV-NZQKXSOJSA-N 371.392 4.471 30 1 FIEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(C)O 12480556 UQVKMBXGBQPSIA-CARAORCDSA-N 374.521 4.201 30 1 FIEF CCc1cc2c(C(=O)Nc3c(C)cc(C#N)cc3Cl)cnc(OC)c2o1 13437957 MOAIZPXPGWDXLJ-UHFFFAOYSA-N 369.808 4.485 30 1 FIEF O=C1CCN(Cc2ccccc2)C/C1=C\c1ccn(C(=O)c2ccccc2)c1 13470160 IDQYBUNFPWIBCD-PXLXIMEGSA-N 370.452 4.035 30 1 FIEF C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1 2356305667 VHAGTEAFULKJNP-LLQANNADSA-N 358.522 4.325 30 1 FIEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21CCC(=O)O1 118932904 RRHHMFQGHCFGMH-NFKILBFDSA-N 354.490 4.450 30 1 FIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)C)[C@H](OC)O[C@H](OC)[C@H]12 2356433500 LKDFPVGNFJBDEC-LTLOCAGFSA-N 362.510 4.380 30 1 FIEF C[C@H](C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C 26003529 CFRSFBTWNMSMFQ-HNNXBMFYSA-N 352.430 4.247 30 1 FIEF C=C(C)CN(CC)c1nc(N[C@H](C)CC)nc(Oc2ccc(OC)cc2)n1 82066554 JFLHEPDQAXACIW-OAHLLOKOSA-N 371.485 4.285 30 1 FIEF CCCCCCCC[C@@H](O)[C@H](CO)NC(=O)c1ccc2ccccc2c1 44086503 ICFLFCDLBLNWFR-LEWJYISDSA-N 357.494 4.042 30 1 FIEF CC(=O)O[C@H]1/C=C/C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2 96928263 PIXKZMCQNFTURC-ASUOFVTGSA-N 356.462 4.429 30 1 FIEF C=C[C@@]1(C)CC[C@H](/C(=C/C[C@H](O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 238743395 MGQIOAOGJKBJTP-IWWJFQAYSA-N 364.526 4.183 30 1 FIEF C[C@@]1(C#Cc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602085 ISERSRMMJXZWAN-REWPJTCUSA-N 356.377 4.164 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccccc2F)N1 587726523 JQOBZIQHMWTQPW-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1ccccc1Cl)[C@@H](C2)C3=O 587419809 LZVXEUBYIFILKX-MDOVXXIYSA-N 353.805 4.162 30 1 FIEF CCN(CC)c1ccc(/C=C2/Cc3cc(OC)c(OC)cc3C2=O)cc1 1772639814 GMAOBYCREGTVDX-BOPFTXTBSA-N 351.446 4.372 30 1 FIEF COC(=O)C1=C(C(F)(F)F)N=C(C)[C@@H](C#N)[C@H]1c1ccc(F)cc1Cl 169724063 QCOBTAGFAUBYAO-ZYHUDNBSSA-N 374.721 4.166 30 1 FIEF CC[C@H](C)CC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45288077 OZJGNSOEIWAMTM-ZDUSSCGKSA-N 358.434 4.273 30 1 FIEF Cc1nc(-c2cccc(N3CCC(N4CCC[C@H](C#N)C4)CC3)c2)cs1 63855753 KHQKMZNFVULBCE-QGZVFWFLSA-N 366.534 4.323 30 1 FIEF N#Cc1cccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586959727 LUAGNGZTSTZCCM-HHHXNRCGSA-N 371.465 4.473 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(C2CC2)N1 587815780 QDLKXGVCCQMJET-DIFFPNOSSA-N 354.263 4.097 30 1 FIEF C=CCCC=CC#CC#CCCCCCC[C@@H]1C(=O)O[C@@H](C)[C@H]1OC(C)=O 2356650688 NTDKTYDCLGNEKX-ILWGZMRPSA-N 370.489 4.349 30 1 FIEF Cc1cc(C)c(COc2ccc(/C=N\n3c(C)nnc3S)cc2)c(C)c1 2810291 MVBLHQXKSMEMKG-NHDPSOOVSA-N 366.490 4.262 30 1 FIEF CCC[C@@H](C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821783 BEVVICWLDPSERC-GFCCVEGCSA-N 369.446 4.184 30 1 FIEF Cc1cccc(Oc2ncccc2/C(=N/O)N(C)Cc2cccnc2)c1C 72183412 ITDSJXFDNADTDV-GFMRDNFCSA-N 362.433 4.154 30 1 FIEF COc1cc(NC(=O)c2ccccn2)ccc1C#Cc1ccccc1Cl 473247225 BUSQIFHZIPWBGS-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF C=C1[C@H](C(=O)C=C(C)CC)[C@H](O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@@H]12 2356588488 WSZNWBCTICAVGH-NAUXNKAYSA-N 362.510 4.081 30 1 FIEF CN1C(=O)/C(=C/c2ccccc2Cl)S/C1=N\c1cccc(C(=O)O)c1 16934266 OVSLVHRRQXWDDP-IRPUWQMBSA-N 372.833 4.272 30 1 FIEF CCCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O 58591926 ZMUILUHWHPKVJT-HAHDFKILSA-N 372.444 4.427 30 1 FIEF CN1CCC/C1=N\C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 139148171 FDUMRNOHSIGDHN-SSDVNMTOSA-N 353.266 4.380 30 1 FIEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nc3ncnn23)c(C)c1 207627945 IJGAGZBIIBGMHM-UHFFFAOYSA-N 370.416 4.457 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253638227 NZUIUYWHFPQZBH-OABJLKCESA-N 364.485 4.082 30 1 FIEF N#Cc1ccc2ncc([C@H]3NCCc4cc(-c5ccccc5)ccc43)n2c1 962663026 DKFCAXIHKWQJBN-QHCPKHFHSA-N 350.425 4.108 30 1 FIEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@H]3CC[C@@]12C)C(=O)O 2356339727 VPELENZNBAVUTK-UVLLPENVSA-N 356.462 4.265 30 1 FIEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356595843 VMORCWYWLVLMDG-MISYRCLQSA-N 372.461 4.059 30 1 FIEF C=C(C)[C@H](CC[C@]1(C)CC[C@]2(C)O[C@@H]2CC[C@](C)(O)[C@H]2C[C@H]21)OC(C)=O 2356760615 ZCTJZPAETZSAKN-ZIBLJMHNSA-N 364.526 4.399 30 1 FIEF C[C@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1(C#N)c1ccccc12 40913379 GURXHUFOBMEVOR-VUQFPLBCSA-N 371.465 4.447 30 1 FIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O 58580933 UVJZOHBJPTWOLN-HMAPJEAMSA-N 358.417 4.037 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccc(SC)cc1)CC2=O 587491591 MAFILBCFCJZFKF-HXUWFJFHSA-N 356.443 4.126 30 1 FIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCNCC5)CCC[C@@]4(C)C2=CC[C@H]1C3 1772599012 CXMSQBZNECIVID-LDIXRSFVSA-N 368.565 4.307 30 1 FIEF CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(Br)cc1 1772629798 NGOIPODKBUBEQY-DXFYSBJQSA-N 374.263 4.078 30 1 FIEF CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1C1CCCCC1 1857577925 CBIIFLNUGQBIPM-INIZCTEOSA-N 367.367 4.402 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)c2coc(c21)C3=O 2356415016 XHTMEDJDQDFMJW-QIRKCPFJSA-N 354.446 4.273 30 1 FIEF O=C(C=C[C@H]1CCC=C[C@@H]1CO)CCc1ccc(O)c(OC2CCCC2)c1 2356681897 KCKUEEAWIALEGN-RTBURBONSA-N 370.489 4.346 30 1 FIEF N#CCCCCn1c(CN2C(=O)CCc3ccccc32)nc2ccccc21 28824456 WWLOSPLMWRDREG-UHFFFAOYSA-N 358.445 4.210 30 1 FIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 59588284 IGYOPBCMSRWTMF-WSWXALMKSA-N 370.445 4.012 30 1 FIEF biogenic,in-vitro O=S(=O)(O)c1cc(O)c(/N=C/C=C/c2ccccc2)c2ccccc12 98082542 LQDMBLDFPJKSTI-XCHVBMRISA-N 353.399 4.208 30 1 FIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@@]4(C)c4oncc4C[C@]5(C)[C@H]3CC[C@@]21C 169342361 TULCTYRIZUZHIP-LWMFJWECSA-N 357.494 4.209 30 1 FIEF N#CC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332797 DNZYOTDEHZUVML-PZJWPPBQSA-N 363.344 4.292 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4cc(C)ccc14)[C@@H](C2)C3=O 587438168 MWKOTBMLDFXKNN-KSFYIVLOSA-N 358.397 4.042 30 1 FIEF C=C(C)COc1c(OC)cccc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439487 KLPZGCJGYWRYNB-IIBYNOLFSA-N 366.413 4.147 30 1 FIEF C#CCOc1c(OC)cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520858 GHWICJBOCFXSAZ-NRFANRHFSA-N 362.425 4.293 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(C#N)cccc32)N1 587744445 ZYCUAEHFZYKDBV-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1OCCC(=O)O 587901822 VHMURWPLIQLSAK-UHFFFAOYSA-N 365.212 4.255 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cnc1N1CCCCC1 587903199 MOZSWZQLFVOLSL-UHFFFAOYSA-N 371.824 4.042 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C2O[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@@H]3C=C21 2356460704 GLYABINVFYVNCX-MJCUUPPCSA-N 358.478 4.343 30 1 FIEF CCCCCCCCCCCCCCN1CC[C@](O)(P(=O)(O)O)C1 36178365 VYEUIGPXJOJLRN-SFHVURJKSA-N 363.479 4.260 30 1 FIEF CNCc1ccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)cc1 45351235 LGSWGINEVFFLGK-FOKLQQMPSA-N 353.495 4.154 30 1 FIEF Cc1cc(C)nc(OCCCn2c3c(c4cc(C#N)ccc42)CCCC3)n1 95579781 PZJPSSQXPMWTRD-UHFFFAOYSA-N 360.461 4.268 30 1 FIEF CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)n1 95897725 OJTGKSLRGSSVTQ-HSALFYBXSA-N 365.502 4.130 30 1 FIEF Cc1cnc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879082 IIKGCGFXDMLVID-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1C=O 587880442 LVGKULIHLQMJBA-UHFFFAOYSA-N 374.267 4.133 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3c(F)cnc(Br)c3[nH]2)cc1 587966929 ZGQOVXHIRZEUTB-SREVYHEPSA-N 360.186 4.064 30 1 FIEF COc1cc2nc(O)c(CNc3ccc(C#N)c(OC)c3)cc2cc1Cl 1857561645 LTDKQKQDKAKNGO-UHFFFAOYSA-N 369.808 4.095 30 1 FIEF COC(=O)c1cccc(/C=C/C(=O)c2ccc(O)c(C(F)(F)F)c2)c1 1857580897 IRTWUJOEIWQCHP-FNORWQNLSA-N 350.292 4.094 30 1 FIEF COCCC(=O)C1=CSC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 5705824 FWBMIUPKEUUVII-SFHVURJKSA-N 357.475 4.045 30 1 FIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O 13558054 BRQHOFBHPKKIHA-OAQYLSRUSA-N 374.396 4.045 30 1 FIEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(F)c(C#N)c2)s1 38147472 PHKGRXNPDGQPRZ-UHFFFAOYSA-N 367.405 4.209 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)[C@@H]2OC(C)=O 253761641 YMKLZOPPOGQOLH-HVAMYJMISA-N 374.477 4.030 30 1 FIEF N#Cc1cc2nc(/C=C\C(=O)Nc3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587167810 XCTWPDJNCJWENK-WAYWQWQTSA-N 374.297 4.244 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819074 GLBAYVZDVXMNDD-ZMZPIMSZSA-N 366.274 4.263 30 1 FIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(Cl)c1F 587915165 LJISATAQNICPQC-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF COc1ccc([C@@H](c2ccccc2)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587936935 NDHBQAISOBPCOE-JOCHJYFZSA-N 364.408 4.495 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@@]2(c1cccc(C#N)c1)C(F)(F)F 963271879 WKFKYJFCFLSMGJ-QGZVFWFLSA-N 366.770 4.172 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@H]1C(=O)O[C@@H]2O[C@H]21 2356418423 IZGQKEXZEINMCN-KQGMHSTHSA-N 362.466 4.004 30 1 FIEF N#Cc1cnc(=S)n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1N 5580317 IMIVKYUXJROPOH-UHFFFAOYSA-N 364.274 4.093 30 3 FIEF CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)NCCO 27646044 TYRRSRADDAROSO-ZWKWGYOGSA-N 363.542 4.452 30 1 FIEF endogenous,in-man CC1=C2CCc3cc(C(=O)Oc4cccc(F)c4)ccc3N2CCC1=O 28347946 OONMPAQRNDORMS-UHFFFAOYSA-N 351.377 4.044 30 1 FIEF Cc1nc2c(C#N)c(C)c(-c3ccccc3)c(N3CC[C@H](N(C)C)C3)c2o1 64513378 RRBWECFUUVXSMX-KRWDZBQOSA-N 360.461 4.124 30 1 FIEF COc1cc(/C(=N\O)c2csc(-c3ccccc3)n2)cc(OC)c1OC 72114610 SZRQTLVXRKLXJZ-HEHNFIMWSA-N 370.430 4.063 30 1 FIEF O=S(=O)(/N=C(\O)CCCCCCc1ccccc1)Oc1ccccc1 84690322 YZNHUSSRLDBCLY-UHFFFAOYSA-N 361.463 4.460 30 1 FIEF C=C1[C@H]2CC[C@](C(=O)CCc3cccc(CCCO)c3)([C@H]2OC)C1(C)C 85546480 KNBSGIOBWWLFPS-NWSQWKLXSA-N 356.506 4.121 30 1 FIEF biogenic,in-vitro Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S 587896970 SCLQNMDWGIWRSV-UHFFFAOYSA-N 364.297 4.301 30 1 FIEF COc1cc(/C=C\c2ccc3c(c2)c(/C=N/O)cn3C)cc(OC)c1OC 1857770479 PGJQOQHORNTPNJ-LYJBLMPWSA-N 366.417 4.183 30 1 FIEF C=CCC[C@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 6487323 XJXNQSXNZHNNMH-HNNXBMFYSA-N 353.484 4.276 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 38987054 XFKPSXUCNGWGQH-HTKIXZOZSA-N 359.466 4.034 30 1 FIEF O=C(O)COc1ccc(C(F)(F)F)cc1C#Cc1ccccc1Cl 73165530 HBPXNLJJXXAIFM-UHFFFAOYSA-N 354.711 4.222 30 1 FIEF COC(=O)[C@@H]1[C@@H](c2ccc(C#CCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921438 UQXSYPCRCBWDAJ-MOUTVQLLSA-N 373.496 4.020 30 1 FIEF CO/N=C(\c1ccccc1COc1ccc(Cl)cc1C)c1nccn1C 103192821 NECNLQYUBKYFLV-FCDQGJHFSA-N 369.852 4.360 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccc(F)c1 103202880 GGGYXGSLFROMHH-XXLSZOLASA-N 372.436 4.295 30 1 FIEF O=CN1[C@H](c2ccco2)C/C(=N/O)[C@H](Cc2ccccc2)[C@H]1c1ccco1 103272978 ICKLMIUCXOAFLM-SQHUUCSLSA-N 364.401 4.206 30 1 FIEF Cc1ccc2c3c(c4c(nc13)/C(=C\N(C)C)C(=O)CC4)-c1ccccc1C2=O 586996734 PGBKWNPSIGVYKR-PDGQHHTCSA-N 368.436 4.172 30 1 FIEF Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587567583 DZOKSBNRISTIAW-RXVVDRJESA-N 361.353 4.064 30 1 FIEF C[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571455 LAEUVVQXILWIPO-DENIHFKCSA-N 357.365 4.141 30 1 FIEF C=C(C)Cn1nc(-c2ccc(OCC)c(OCC)c2)c2ccccc2c1=O 587668384 BCEQPVFTGNBHDA-UHFFFAOYSA-N 364.445 4.437 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C#N)c2ccccc2)N1 587729221 BWYYBPHAKTVPQE-YRILPIOLSA-N 359.242 4.471 30 1 FIEF C=Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894274 XBAYEKVYBOSIMM-UHFFFAOYSA-N 362.231 4.486 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)C4=CCCCC4)C(=C)[C@@H]3C[C@H]12 1857771393 CRZTUJRATUMGPN-ZPXGPAEQSA-N 356.462 4.263 30 1 FIEF O=C1/C(=C/c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1CCCO 28871116 UKKOGYPUAPOXEM-MIZVFFBBSA-N 372.877 4.326 30 1 FIEF CCOc1ccc(-n2c(SCC#N)nc3sc(C)c(C)c3c2=O)cc1 28949296 VCBKWWMUIHSUAT-UHFFFAOYSA-N 371.487 4.078 30 1 FIEF CCN(CC)c1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1 45347443 ZMUWFFKYPCGKGN-FMIVXFBMSA-N 355.434 4.152 30 1 FIEF Cc1ccc(/C(=N/O)NC(C)C)c(Oc2cccc3ccc(C)nc23)n1 72184335 YUOPDUQSZFHNEK-UHFFFAOYSA-N 350.422 4.173 30 1 FIEF CC(C)N1CC[C@H](O/N=C/c2ccccc2OCc2cccc(F)c2)C1 95591499 CPROFAFYZVEDRX-IYHCKTHZSA-N 356.441 4.238 30 1 FIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C(=O)OC)[C@H]1CCc1ccoc1 238743428 VBECWEPKNVSRNI-GPHNJDIKSA-N 374.477 4.317 30 1 FIEF COc1cc(/C=C/c2nc3ccc(C#N)cc3[nH]2)ccc1Br 586975482 CVPVFDGYWSPHMO-QPJJXVBHSA-N 354.207 4.376 30 1 FIEF N#Cc1ccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2c1 587018044 RNJHEIIKRQULOZ-UHFFFAOYSA-N 368.425 4.272 30 1 FIEF C=CCn1c(Cn2c(-c3cnccn3)nc3ccccc32)nc2ccccc21 95599157 NFMWKHNWIYKQRD-UHFFFAOYSA-N 366.428 4.077 30 3 FIEF CC(C)(C)c1cc(/C=N/N=C(\N)c2cccnc2)c(O)c(C(C)(C)C)c1 28569845 HNUORIOUKALOGZ-ZMOGYAJESA-N 352.482 4.122 30 1 FIEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1cccc([N+](=O)[O-])c1 473248543 ONNKIDLZVAUSAN-SFHVURJKSA-N 365.414 4.481 30 1 FIEF N#C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587334921 IQKDESRQJJXDJI-WHIIXXIBSA-N 351.377 4.343 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)cc2F)N1 587724039 DLGBLRFWMAPHOZ-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)c3ccccc32)N1 587832684 ZXFHPYWQELJKLA-NSPYISDASA-N 372.237 4.119 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)s2)N1 587846908 JIYGUKTYHVEIPX-AYVTZFPOSA-N 351.244 4.145 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc2nc(C)cc(C(=O)O)c12 587911513 UWMMOVXHDOZTOS-UHFFFAOYSA-N 351.789 4.303 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3ccc(Br)c(O)c3[nH]2)cc1 587967434 NKTCCIWZYNULQE-CMDGGOBGSA-N 357.207 4.236 30 1 FIEF C=C(C)Cn1c(SCC(=O)c2cccs2)nc2ccccc2c1=O 653740638 ITFKMMIYNRCNKH-UHFFFAOYSA-N 356.472 4.009 30 1 FIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@]1(OC(C)=O)C3 2356492955 GNNCGPRWVGXRHH-FYLZUWAUSA-N 358.478 4.019 30 1 FIEF CC(=O)O[C@@H](C)CC1=C(O)C(=O)c2c(ccc3c(C)c(C)cc(C)c23)C1=O 14659940 YUDHACFHDXCAPH-LBPRGKRZSA-N 366.413 4.298 30 1 FIEF biogenic O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1cccs1 26296068 CPMYCSGJHYEDKR-UHFFFAOYSA-N 353.487 4.156 30 1 FIEF CN(C)CCCNc1c(-c2ccccc2)c(C#N)c2cccc(Cl)n12 40822323 RTKBSSYOMLQJDZ-UHFFFAOYSA-N 352.869 4.495 30 1 FIEF CCCC/N=C(\c1ccc(=O)n(CCCC)c1)c1ccc(OC)cc1O 45301149 JSSFZMLFRSVKTN-QURGRASLSA-N 356.466 4.000 30 1 FIEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1N 66112536 GTRTVNQZJWUBTR-XUEUYAKLSA-N 361.441 4.320 30 1 FIEF CN(Cc1ccco1)/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1 72186400 JKONYANRGGTRIR-UZYVYHOESA-N 357.797 4.388 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)OC3=C(C[C@]21C)C(=O)C(OC)=CC3=O 85932778 ONFNUJPYNGMFOX-BRKWEVRTSA-N 356.462 4.264 30 1 FIEF biogenic COc1cc([C@@H]2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)ccc1O 473247719 GJKGFROXICAQSH-LJQANCHMSA-N 366.442 4.287 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C(N)=O)s1 963199690 CRZVSHWPYVURKW-RXVVDRJESA-N 373.481 4.059 30 1 FIEF O/N=C(\NCC1CCCCC1)c1cccnc1Oc1c(F)cccc1F 72183816 HKZOOVLQGMLHKO-UHFFFAOYSA-N 361.392 4.458 30 1 FIEF CCc1[nH]nc2c1[C@H](c1ccccc1OC)C1=C(CC(C)(C)CC1=O)N2 95873097 ZZNMVCURBNSLRA-QGZVFWFLSA-N 351.450 4.181 30 1 FIEF CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2C#N)s1 95896113 BKTUBIUALDLQBV-ZCNNSNEGSA-N 365.502 4.130 30 1 FIEF CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccc(-c2ccccc2)cc1 100756621 LJAFWTZFMRSBLH-LZKYXZFFSA-N 359.425 4.166 30 1 FIEF CC(C)[C@H](C)c1cc2c(N/N=C/c3nc([C@@H](C)N)cs3)ncnc2s1 474608469 MDKJRBHORJLFLZ-RNTKUWQCSA-N 374.539 4.373 30 1 FIEF Cc1cc(C#Cc2nc3ccc(Br)c(F)c3[nH]2)ccc1[N+](=O)[O-] 587262443 TUFOSSACMMHUNZ-UHFFFAOYSA-N 374.169 4.081 30 1 FIEF CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1857642678 RCJOWBKCYWMYLQ-BUVRLJJBSA-N 367.522 4.257 30 1 FIEF CCCCCC[C@@H](C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2[C@@]1(C)O 2356582888 AZRKTTNHSKOLMR-PEBXRYMYSA-N 374.477 4.141 30 1 FIEF FC(F)(F)c1ccc(N=c2nc(N/N=C/c3ccccc3)[nH]s2)cc1 2382259655 OXXGTAMOOPBIHQ-KEBDBYFISA-N 363.368 4.168 30 1 FIEF Cc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccc(Cl)cc2)n1 5930768 JCDHCSBVZXUHNA-UHFFFAOYSA-N 361.879 4.031 30 1 FIEF C=CCc1cc(OC)c(O)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 17211286 ULTGOGCFAAQLHT-VQHVLOKHSA-N 354.402 4.043 30 1 FIEF CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@H]1CCC(=O)O1 102185819 HSBZTFDKHKMFDC-UQRHTPOFSA-N 372.461 4.142 30 1 FIEF CCCCN(CCCC)CC1=C[C@H](OC)O[C@H](C2CCCCC2)C1=O 103191431 AZXUSQTVENPVLL-TZIWHRDSSA-N 351.531 4.336 30 1 FIEF CCC/N=c1\c(N/C(O)=N/Cc2ccc(F)cc2)c(O)oc2ccccc12 103655233 RAVAFLNXJYDMLA-XLNRJJMWSA-N 369.396 4.114 30 1 FIEF COc1ccc(C2CC(=O)C(=C(C)Nc3ccccc3OC)C(=O)C2)cc1 169347537 NFTWNPATTNJTHN-UHFFFAOYSA-N 365.429 4.106 30 1 FIEF N#Cc1cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2cc1C#N 587017084 GMEQVQVOIUXFOD-UHFFFAOYSA-N 369.409 4.032 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccnc4C#N)cc1)[C@@H](C2)C3=O 587436060 MVZBKZJCBGIXIS-MBSDFSHPSA-N 368.392 4.118 30 1 FIEF C#CCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598798 YMIAPKNKUCEHBL-OFNKIYASSA-N 372.376 4.107 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)cs2)N1 587849126 QSCMVTMBQTZLNC-ANRSDYALSA-N 351.244 4.145 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)CC(C)C)cc1 587917135 BZWFLZKXPHLUDO-UHFFFAOYSA-N 362.878 4.178 30 1 FIEF COc1ccc(C(O)=CC(=O)c2ccc3ccccc3c2O)cc1OC 2356852021 QMHFKADNYDNMLV-UHFFFAOYSA-N 350.370 4.344 30 1 FIEF CNc1ncnc(C#Cc2ccc(N(C)C)cc2)c1-c1ccc(Cl)cc1 28646475 UAQOCHTWLVMMRR-UHFFFAOYSA-N 362.864 4.305 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)C(=O)C(C(C)C)=C(O)C3=O 2356488818 ARWBDZSFVQLSJE-KIMHZCHSSA-N 374.477 4.071 30 1 FIEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]2CC[C@H](C(C)=O)[C@@]12C 2356680552 LRZCSJKAWUOULE-LQWMXYHQSA-N 372.505 4.265 30 1 FIEF C/C(=N\O[C@@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccccc1F 27552064 FZDRNOXQMCTDAO-BBMHEYIBSA-N 359.351 4.483 30 1 FIEF O=C(CSC1=CC(=O)c2ccccc2C1=O)Nc1cccc2ccccc12 28469733 DFMRVQSRDUAHJW-UHFFFAOYSA-N 373.433 4.475 30 1 FIEF CCN1C[C@@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)CC1=O 42988594 RZQFZIJFOYBYRS-IBGZPJMESA-N 367.880 4.148 30 1 FIEF Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@H]2O1 73199218 GPJHIRXZCYTFLJ-BRIGIEOBSA-N 356.805 4.351 30 1 FIEF N#Cc1ccc(-c2ccc(-c3cc(=O)cc(N4CCOCC4)s3)cc2)cc1 101075787 ANLCVQLXDPDBJI-UHFFFAOYSA-N 374.465 4.151 30 1 FIEF CO/N=C(\c1ccccc1COc1cccc(Cl)c1)c1nccn1C 103177954 SPQGRKMFMFAKHK-RELWKKBWSA-N 355.825 4.051 30 1 FIEF C=C1[C@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H](C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 169373448 KTASKRCJBXZGMH-NEPLSKGCSA-N 371.565 4.103 30 1 FIEF N#Cc1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2cc1C(F)(F)F 587055448 CKOZYUPWRXOGLB-CYBMUJFWSA-N 364.758 4.349 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2ccccc12 587888806 AXPKLRUMXHSATF-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF N#Cc1c(C(F)(F)F)cc(NCc2ccncc2)n2c1nc1ccccc12 1857606833 PAHQMAUSKKSYRL-UHFFFAOYSA-N 367.334 4.385 30 1 FIEF COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@@H]3C[C@@]2(C)O4)C1=O 2356783505 LOKXHUZRSBFWGD-CUJSYCCXSA-N 358.478 4.139 30 1 FIEF C[C@@H]1CCCN1CCc1cc2cc(CNc3ccc(C#N)cn3)ccc2o1 13674364 VHWGUEHVTQVOCK-MRXNPFEDSA-N 360.461 4.338 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 29400998 IIBBPMXKNCZEIK-LAPLKBAYSA-N 350.458 4.002 30 1 FIEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c(OCC=C)c1 40430525 LLTCKWTZVWYLGV-DHZHZOJOSA-N 366.413 4.427 30 1 FIEF COc1ccc(/C=C/C(C)=N/OCC(=O)Nc2ccc(Cl)cc2)cc1 49073212 WXWCKDUJKIDQBP-DQGRHAAVSA-N 358.825 4.393 30 1 FIEF Cc1ccc(/C(=N/O)N2CCC=N2)c(Oc2cc(Cl)ccc2Cl)n1 72184102 XGLBZHVFKQKMIK-QNGOZBTKSA-N 365.220 4.316 30 1 FIEF CCC1=C(O)c2c(oc(-c3ccc(O)c(O)c3)cc2=O)C(CC)(CC)C1=O 102227696 ZNQWPZZCYNLKFU-UHFFFAOYSA-N 370.401 4.038 30 1 FIEF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587573869 UVNAFRKPROMNLA-KNQAVFIVSA-N 357.365 4.275 30 1 FIEF CC(=O)[C@@H]1[C@H](N2CC2)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 254042040 AJTIMAJVSIBUNA-LMRPSFLQSA-N 355.522 4.018 30 3 FIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5)C[C@@H]3N4)cc2)c1 100108103 PFLFSFGZCCVWHJ-LNWKWYTESA-N 365.480 4.165 30 1 FIEF N#Cc1cc(NC(O)=C2N=NN=N2)c(Cl)c(NC(O)=C2N=NN=N2)c1 140909378 QGWFEXWNDXJDKE-UHFFFAOYSA-N 359.697 4.071 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc12 587244531 OQJIHLJRPAGSHJ-UHFFFAOYSA-N 373.803 4.402 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Br)c(C#N)c1)O2 587375061 BPTBMBXVKUBUQD-SFHVURJKSA-N 371.234 4.092 30 1 FIEF COc1cc2c3c(c1)O[C@H]([C@H](C#N)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587424252 YMXBLQKEDGOMRQ-QUJCMNEKSA-N 374.223 4.425 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)nc1 587907496 AHUSVSKVGGVWRN-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF CC(C)=CCCC(C)=CC[C@@]12O[C@]1(C)C(=O)c1c(O)cc(O)cc1C2=O 2356468803 QTORDDSSLVGNHO-RTWAWAEBSA-N 356.418 4.087 30 1 FIEF CCC1=C/C(=C2/NNC(C)=C2Oc2ccc(C(C)C)cc2)C(=O)C=C1O 100537149 RSCQTOCLOBEALD-JZJYNLBNSA-N 352.434 4.143 30 3 FIEF CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1[C@@H]2O 100788034 UIWJTSRUBBDRKJ-BCJYLAGMSA-N 364.526 4.257 30 1 FIEF CO/N=C(\c1ccccc1COc1cc(C)ccc1C)[C@@H]1CC(C)=NO1 103184604 VHKKPSMMOZMFQI-SSRRSSPNSA-N 352.434 4.398 30 1 FIEF NC(=S)N/N=C(\CCc1ccccc1)c1cc(Cl)cc(Cl)c1 29049038 SCXZQHUVAMQHQY-HMMYKYKNSA-N 352.290 4.164 30 1 FIEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1O[C@]12C 2356671845 OCJOLSOZGQTKDJ-WTKPPCAISA-N 364.526 4.257 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C\CC[C@]2(C)O[C@H]2CC/C(COC(C)=O)=C\[C@@H]1O 195502456 XHPIEOZMYVAMEY-XBJXDDPUSA-N 362.510 4.487 30 1 FIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)[C@H](CC)CCCC)OC1=O 42834144 OPTBYOCIOURYNC-OPWVODLQSA-N 368.514 4.321 30 1 FIEF c1cc2c(cc1OC[C@H]1CO1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 49785804 PMNBTFVHLLDMLE-NEUULRRLSA-N 367.533 4.323 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@H]2NCCS2)ccc1OC 587921079 RFFJJIAAXNYNIH-IBGZPJMESA-N 359.878 4.092 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C(=O)O)c1 587901228 WKDAYDQGXMZKSY-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF N#CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572573 WAQOHINVJRSHHY-SIKLNZKXSA-N 357.365 4.163 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(F)c3)[C@H](C)[C@H]21 1772616861 NLOOEIVSCRHOSS-ZJGOIUOUSA-N 372.436 4.295 30 1 FIEF C[C@@](O)(c1cccc(Cl)c1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310973 XHLPWVLFGZYZQB-LJQANCHMSA-N 350.809 4.001 30 1 FIEF C/C(=C\COC(=O)Nc1ccc(C(F)(F)F)cc1)C1=CC(=O)C(C)(C)O1 26493682 OQNFWYWOGATDGD-DHZHZOJOSA-N 369.339 4.462 30 1 FIEF C#CC[S@](=O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 28018491 WBFVEAIDIZELDZ-ARTZUXCXSA-N 358.547 4.269 30 1 FIEF CNCc1cc(C#CCCNC2CC2)ccc1Oc1ccc(SC)cc1 28825160 HAZUWABOLNYYCL-UHFFFAOYSA-N 366.530 4.414 30 1 FIEF in-vitro Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccc3)[nH]n2)n1 95563576 RTOKYRCTQLCKFZ-UHFFFAOYSA-N 366.428 4.326 30 1 FIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(C)o2)/C1=C(\O)OCCOC(C)C 104082314 OSOPFWKXUYKHLX-ASBZNUFUSA-N 373.449 4.364 30 1 FIEF COc1cc2c3c(c1)O[C@@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587424110 XICPGPXDAAMMIJ-YZVOILCLSA-N 373.330 4.137 30 1 FIEF CC(=O)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CCC(=O)C=C1C[C@H]3N1CC1 1857622102 FNKWWXZAIWNFFS-NQNIXMJNSA-N 355.522 4.018 30 1 FIEF CCCCCCCO[C@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1 2382230073 UJNQRTNJSSOWCV-RJGXRXQPSA-N 359.554 4.488 30 1 FIEF N#C[C@@]1(Cc2ccc(N)cc2)c2ccccc2C=CN1C(=O)c1ccccc1 1619888 OIHVFKGPPYQCFR-DEOSSOPVSA-N 365.436 4.357 30 1 FIEF CCCCCCCCCCCCCC(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C 43706335 CZOPUYAZYWUXGH-IBGZPJMESA-O 371.586 4.353 30 1 FIEF Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)c(F)c1 96928422 JAXSFVHEUPGKCY-UHFFFAOYSA-N 372.396 4.006 30 1 FIEF Cc1cccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)c1 139361978 VSDBVGRBBPWZED-FQEVSTJZSA-N 372.428 4.256 30 1 FIEF O=C(O)/C(Cc1ccccc1)=N/c1c(Cl)c(O)c2ccccc2c1O 169722272 YEBHURKXJVOJFM-KGENOOAVSA-N 355.777 4.304 30 1 FIEF N#Cc1c(N)sc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587533494 WAKKNVYWNIFRPE-CQSZACIVSA-N 358.850 4.441 30 1 FIEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC(=O)[C@@H]1O[C@@]12C 2356700655 DJHQRAWQOJCNAZ-CKDLIWAHSA-N 350.499 4.155 30 1 FIEF CC=CC1=C(OC(C)=O)C(=O)C2=C(C=CC3=C(C)C(C)=CC[C@@]32C)C1=O 2356858445 TTXFWZYIBNYDOI-QFIPXVFZSA-N 350.414 4.071 30 1 FIEF 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 49803160 FKLNDOLSYZIBLR-LPHACNBESA-N 372.553 4.342 30 1 FIEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(Cl)c21 473109203 QWISCINNGCBDFY-DTQAZKPQSA-N 360.885 4.476 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc([N+](=O)[O-])cc1)CC2=O 587472916 OIQHMQZODVSHPD-HXUWFJFHSA-N 366.373 4.027 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2F)N1 587720536 SHPYBYHOILKQAC-HUTHGQBESA-N 363.205 4.223 30 1 FIEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1c(F)cc(C#N)cc1[N+](=O)[O-] 963228139 KTBVNBTUZSCEBA-ZUOKHONESA-N 353.397 4.352 30 1 FIEF O=C1/C(=C\c2ccccn2)S/C(=N/c2ccccc2)N1Cc1ccncc1 1857629417 HORIQBSEBYIUJB-UNKKAUCCSA-N 372.453 4.281 30 1 FIEF C=CCN1CCc2cc(Br)c(O)cc2[C@H](c2ccccc2)C1 13447441 YNIPMKHCYSYRFP-KRWDZBQOSA-N 358.279 4.331 30 1 FIEF CC(C)[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40861674 PIWONMOUARYCEN-HXUWFJFHSA-N 358.459 4.042 30 1 FIEF CCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1 43409526 HXBSWULSVKISFC-UHFFFAOYSA-N 359.518 4.002 30 1 FIEF CCCOC(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1 45338225 RDAYPRFVKDPPAB-YRNVUSSQSA-N 354.402 4.167 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)N(C)c2ccccc2)cc1 72186257 QYFAUYPSGIUWTA-ATJXCDBQSA-N 363.417 4.463 30 1 FIEF CCN(CC)C(=O)O/N=C/C12c3ccccc3C(C[C@@H]1C#N)c1ccccc12 103228164 RDJIXDDNVBTFMW-WPHPXZIOSA-N 373.456 4.426 30 1 FIEF N#Cc1cc(Br)c2nc(-c3ccc(Br)o3)[nH]c2c1 587007402 KIJIYTFKWAYTGE-UHFFFAOYSA-N 367.000 4.220 30 1 FIEF COc1c(F)ccc(F)c1-c1nc2cc(C#N)cc(Br)c2[nH]1 587132386 DPOMURJPZBBNBV-UHFFFAOYSA-N 364.149 4.151 30 1 FIEF Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587892894 ZZZIZSYWJABFSQ-UHFFFAOYSA-N 364.247 4.460 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(CCO)cc1 963187506 IGSHWVDPFGSELG-RPBOFIJWSA-N 368.480 4.434 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@@H]2[C@@H](C=O)c1nc2ccccc2s1 963271225 SVKULEDDNYZYRP-KZULUSFZSA-N 372.877 4.128 30 1 FIEF C=CCn1nc(C)c([C@H]2c3cccc(Br)c3CCN2C)c1C 963289264 LFZVGUGDBCEYBY-GOSISDBHSA-N 360.299 4.026 30 1 FIEF CCCCCCCCC/C=C1/C[C@@](CO)(COC(=O)CC(C)C)OC1=O 34800435 KFPRCNRSRSFVQT-SARUNTBLSA-N 368.514 4.321 30 1 FIEF 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]1C=O 36440967 WKQRHRZRGKPYRA-KRUKFZIYSA-N 358.478 4.063 30 1 FIEF C=C(C)[C@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@H](C)CC)=C3O 38930935 TZUMPSGMPXZTHQ-KMWDAKQKSA-N 358.478 4.200 30 1 FIEF Fc1ccc([C@@H]2CCNC/C2=N\OCc2ccc(C(F)(F)F)cc2)cc1 66111927 MVGGBVWDHAAHRT-YUWQHYHXSA-N 366.358 4.494 30 1 FIEF CN(C)CCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n12 72108616 AFJHKIIBTSRTTA-UHFFFAOYSA-N 373.435 4.139 30 1 FIEF COc1ccc([C@H]2Cc3ccccc3[C@H](C3=C(O)OCCC3=O)C2)cc1 102238599 CHWGIHPOTZCPCS-QFBILLFUSA-N 350.414 4.268 30 1 FIEF CO/N=C(/c1ccccc1COc1ccc(Cl)cc1C)c1nccn1C 103183969 NECNLQYUBKYFLV-NMWGTECJSA-N 369.852 4.360 30 1 FIEF Cc1ccc(/C(CS(=O)(=O)c2ccccc2)=N\Nc2ccccc2)cc1 169343568 YUBACKPNNQKHMP-LNVKXUELSA-N 364.470 4.285 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587192224 WZQVDLSGTXFVGA-JTQLQIEISA-N 356.307 4.465 30 1 FIEF COc1cc(Br)c(N)c(C#Cc2cc(Cl)ccc2OC)c1 587900460 PJLVTFZCDYVMHD-UHFFFAOYSA-N 366.642 4.102 30 1 FIEF CCNc1cc(OCC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587901233 WMZXXZQJTZKIDB-UHFFFAOYSA-N 374.824 4.487 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)sc1Br 587918777 IQAWKYHRARORHE-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF CC1=CC(=O)C=C(C)C12c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962633125 HBTFDLWLEGUQKU-JOCHJYFZSA-N 370.496 4.104 30 1 FIEF C[C@@]1(c2ccncc2N)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963198864 WWTHIYBYUSMKCR-GOTSBHOMSA-N 354.457 4.050 30 1 FIEF COc1ccc(OC)c2c(O)c(C(=O)/C=C/c3ccccc3)cc(OC)c12 1857554738 PLXQKSWQNHYCNZ-MDZDMXLPSA-N 364.397 4.467 30 1 FIEF C=C[C@@H]1C=CCC(=O)OC[C@@H](CC(=O)OC)C=CC[C@H]1c1ccccc1 2356799133 UAURKIFFFLJSKA-QWFCFKBJSA-N 354.446 4.201 30 1 FIEF Cc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1 169311987 LBDWFWWPEIBPIB-UFFVCSGVSA-N 360.446 4.145 30 1 FIEF COc1ccccc1NC(C)=C1C(=O)CC(c2ccc(F)cc2)CC1=O 169347541 ZTLZQOJNXVTQSL-UHFFFAOYSA-N 353.393 4.236 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3ccco3)cc2)cc1 169706302 GQUOJXDUZSSMCT-GOSISDBHSA-N 373.452 4.326 30 1 FIEF C=CCc1cc(OC)c(O[C@@H](C)Cc2ccc(OC)c(OC)c2)c(OC)c1 230613742 RZMDLBAIWHLFEF-HNNXBMFYSA-N 372.461 4.460 30 1 FIEF Cc1ccoc1[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587735264 VIHJGKRAWUXMGY-APPDUMDISA-N 363.230 4.181 30 1 FIEF C[C@@H]1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884847 SOUSOEDSOUNWHN-CYBMUJFWSA-N 374.267 4.027 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)c1 587896690 WNIDOTWHLPLKRX-UHFFFAOYSA-N 350.220 4.037 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(=O)C=CC[C@@H]2c1ccc(C)cc1 653747454 YDAUZNZIPOMVOJ-OFNKIYASSA-N 358.441 4.325 30 1 FIEF COC1=CC(=O)C2=C(C[C@@H]3[C@@](C)(CC[C@@H]4C(C)(C)CCC[C@@]34C)O2)C1=O 1911578742 HFBFVIXWFQKASY-WOSNLTMFSA-N 358.478 4.344 30 1 FIEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C(=O)[C@@H]1OC(C)=O 2356693452 IWHOZSDGDLHCCV-MWOAHSQXSA-N 362.510 4.057 30 1 FIEF O=C1C(Cl)=C(NCc2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 2382221427 YZFKNABNVSIOJC-UHFFFAOYSA-N 365.738 4.325 30 1 FIEF C=CCOc1ccc([C@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1OC 2694702 RAMFBZULTRKHGX-SFHVURJKSA-N 370.474 4.054 30 1 FIEF O=c1c2ccccc2nc(N/N=C\c2ccccc2Cl)n1-c1ccccc1 28642156 TYLVXFUOKIKLLY-UCQKPKSFSA-N 374.831 4.485 30 1 FIEF COc1cc(/C=C2\Cc3ccccc3C2=O)ccc1OCCCn1ccnc1 34950061 DXTAJSPPLDLLFY-CPNJWEJPSA-N 374.440 4.183 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cn2)cc1 142336085 OFEBJAKZOVOMHH-QGZVFWFLSA-N 372.443 4.355 30 1 FIEF CCCCCCCCN(CCCCCCCC)[C@@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 169349898 LGJBILPHJBHTRS-GXRSIYKFSA-N 369.590 4.031 30 1 FIEF Cc1cc(Br)c2[nH]c(C#Cc3ccc([N+](=O)[O-])c(C)c3)nc2c1 587262733 WVZQYOPMFLCSSA-UHFFFAOYSA-N 370.206 4.250 30 1 FIEF C#C[C@]1(Cc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809330 AAYIHCUBTHJUBN-ORAYPTAESA-N 358.254 4.194 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1C(=O)O 587913806 ITPRUJLLODBQOR-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C(=O)O)s1 587919232 VSYSJUVXOPHQMA-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1O 2356802732 WJNBKTDLDXXDPQ-HKHBUPFLSA-N 362.510 4.031 30 1 FIEF O/C(=N\CCc1ccccc1)c1csc([C@H](O)Cc2ccc(F)cc2)n1 82079738 GGHQUVNGYRTIPY-GOSISDBHSA-N 370.449 4.106 30 3 FIEF CCOc1ccc2nc(C)cc(N/N=C/c3cccc([N+](=O)[O-])c3)c2c1 45323891 ADDHDABIWVHORB-UDWIEESQSA-N 350.378 4.296 30 1 FIEF O=C(Nc1ccc(F)cc1)C(Br)(C(F)(F)F)C(F)(F)F 68574722 ZAHOSZNBDLUZQW-UHFFFAOYSA-N 368.046 4.023 30 1 FIEF biogenic C[C@@H]1CCC[C@H](C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1 96273025 GCWNPFXYRDYOET-AEFFLSMTSA-N 364.514 4.254 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 113188121 ZWXWLIRGVCGFJK-WHIJVDBASA-N 364.441 4.050 30 1 FIEF CCc1ccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1Br 586978025 XGRADYCDSJDVAI-UHFFFAOYSA-N 351.207 4.298 30 1 FIEF C=CCc1cccc2nc(C[C@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c12 587094220 NGYTTXMFLMTQDY-INIZCTEOSA-N 367.396 4.049 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)nc1 587892639 WVZHMLXKXWWBJF-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF COC(=O)c1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)on1 587906546 KFEHQZLGVADMOA-UHFFFAOYSA-N 367.788 4.190 30 1 FIEF CCCCCC=CC[C@H]1O[C@@H]1CC=CCC=CCCCC(=O)NCCO 2356710202 TYRRSRADDAROSO-NHCUHLMSSA-N 363.542 4.452 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@]2(C)O[C@H]2CC/C(COC(C)=O)=C/[C@@H]1O 31872067 XHPIEOZMYVAMEY-KSEZYGGASA-N 362.510 4.487 30 1 FIEF O=C(/C=C/c1ccc(OCCCCN2CCOCC2)cc1)c1ccccc1 40918750 WJBOUQHBBFDWHT-JLHYYAGUSA-N 365.473 4.074 30 1 FIEF COc1cc(O)c(C(=O)/C=C/c2ccc(F)cc2)cc1C1CCN(C)CC1 45497014 LWAVXWKQQKZEEP-VMPITWQZSA-N 369.436 4.245 30 1 FIEF CCCOC[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 101495873 VCWLZTPQSJYZJH-LLUVTLSNSA-N 374.521 4.338 30 1 FIEF C/C=C/C=C/C=C\C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 208354824 ALVYBTWHEPTWPX-XUQSNBSTSA-N 372.505 4.309 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CC(F)(F)C2)N1 587714556 AXEILGWDKMHDER-ABKXIKBNSA-N 373.216 4.277 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587730608 GKLLBMGDWDVJPF-FOCYAKJXSA-N 351.263 4.133 30 1 FIEF C=C[C@@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962618948 CQAKZINZLNUUDJ-IVZQSRNASA-N 353.462 4.018 30 1 FIEF c1ccc(C/N=C2/NCc3ccccc3N2Cc2ccc3c(c2)OCO3)cc1 1772611539 CWDWGKJQNBEROO-UHFFFAOYSA-N 371.440 4.081 30 1 FIEF CCCCCCCC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O 1911576015 BIEUIQJXUQQCKE-VKAVYKQESA-N 355.434 4.158 30 1 FIEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1ncccc1F)N2 45349067 GSYAOZUIRKGEJE-QGZVFWFLSA-N 373.790 4.111 30 1 FIEF CC1=CC[C@H]2[C@]3(C)CCC[C@@](C)(C(=O)OCCO)[C@H]3CC[C@]2(CC#N)C1 72108788 IYYLGQKNLYVERW-HJWIKWMHSA-N 359.510 4.385 30 1 FIEF C[C@@H]1Oc2cc(Cl)ccc2/C(=N\OCc2ccccc2)[C@H]1n1ccnc1 210051046 RLCNNGQPPXIUAX-MAROEOQCSA-N 367.836 4.480 30 1 FIEF C=CCc1cccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12 587132283 PAFLOGDHNFMVEU-ZDUSSCGKSA-N 363.408 4.261 30 1 FIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccc(C#N)cn1 587866124 UAURXDANGOUQKV-UHFFFAOYSA-N 358.323 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(OCc2ccccc2)nc1 587908075 KWRWOVIZAMXVJZ-UHFFFAOYSA-N 350.805 4.117 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc(O)c2oc(C(C)(C)C)nc12 587913354 QOGKPBSXCPOTHT-UHFFFAOYSA-N 356.809 4.288 30 1 FIEF O=C1/C(=C/c2ccccn2)S/C(=N\c2ccccc2)N1Cc1ccco1 1772646797 LTMJYKWEUPXRRS-GTFONSFASA-N 361.426 4.479 30 1 FIEF CC1=C(C(=O)Nc2ccc(C)cc2)[C@@H](c2ccco2)C2=C(CCCC2=O)N1 1857596501 QKYAQYDPAPUYOC-OAQYLSRUSA-N 362.429 4.195 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1ccc(C)cc1 1857612155 PIWZJPAYTAXLJT-QHCPKHFHSA-N 356.425 4.235 30 1 FIEF CCCCCCCCCCOc1cc(C(=O)NC[C@H](C)O)ccc1OC 1857644216 WJULAKFSOLODDM-KRWDZBQOSA-N 365.514 4.325 30 1 FIEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3CC[C@]12C)C(=O)O 2356339725 VPELENZNBAVUTK-BREDGVMVSA-N 356.462 4.265 30 1 FIEF N#Cc1ccc(NC(=S)NC(=N)Cc2ccc(Cl)cc2Cl)cc1 26293323 BGUQTTNCBWZLQK-UHFFFAOYSA-N 363.273 4.371 30 1 FIEF C[n+]1cccc2cc(/C=C/C(=O)c3ccc(Br)cc3)ccc21 72105037 MULBZXLSKPVWFS-VZUCSPMQSA-N 353.239 4.323 30 1 FIEF Cc1ccc(/C=N\Nc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 100141448 NDOYCTXUOVOYPK-HAHDFKILSA-N 354.413 4.140 30 1 FIEF N#Cc1ccc2c(c1)CC[C@H]1[C@@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2 100620869 KZRPMOYODFQLPC-IRLDBZIGSA-N 355.441 4.151 30 1 FIEF C=CC[C@]1(C)C(=O)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586989533 ASWMIIUAEQIVRX-HSZRJFAPSA-N 355.393 4.111 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3c(C)c(Br)cnc3[nH]2)cc1 587967251 NCJIHJIUIQEVCW-BQYQJAHWSA-N 356.223 4.233 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@]45C[C@@]4(C)CCC[C@@]53O2)C1=O 2356527658 FXQUTAHTMURVON-XPIWYDLKSA-N 356.462 4.098 30 1 FIEF Fc1ccc([C@@H](Cn2ccnc2)O/N=C/c2c(F)cccc2F)c(F)c1 27550792 KOHFTLNBIXPNIK-KXDWNBDISA-N 363.314 4.232 30 1 FIEF C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@H]1n1ccnc1 34435562 RLCNNGQPPXIUAX-PCNADQRCSA-N 367.836 4.480 30 1 FIEF CCCCC(=O)C1=CC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]3C1 40511729 QJFONOJGWJDDEN-XPNTWCBSSA-N 353.506 4.289 30 1 FIEF CCC(CC)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45284271 IDOOHQMCKCFPKO-UHFFFAOYSA-N 358.434 4.273 30 1 FIEF CCN(CC)C(=O)c1ccc(/C=C/C(=O)c2cc(OC)ccc2OC)cc1 45339358 BDWTYJDKXWFNAC-UKTHLTGXSA-N 367.445 4.082 30 1 FIEF C=CCOC[C@H]1Cc2c(n(CC=C)c3ccccc23)[C@@H]2CCCC(=O)N21 73274110 JQMKPZGPNGDHES-UZLBHIALSA-N 350.462 4.008 30 1 FIEF Cc1cc2c(cc1C#N)[C@@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@@H]1C2 100621345 RNPLDULBGDDYIX-SIKLNZKXSA-N 355.441 4.070 30 1 FIEF C[C@]12CCC(=O)C=C1[C@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933980 USBAFPHMCLKQER-ZDXPPTKHSA-N 352.474 4.226 30 1 FIEF COc1ccc2c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1 148806303 RFMQPBKSDJNGHI-VMPITWQZSA-N 367.401 4.098 30 1 FIEF N#Cc1cc(F)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587568921 GEYSTNMACCWYBZ-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572196 UFIDOKNYAQRPGX-UWJYYQICSA-N 361.353 4.064 30 1 FIEF COC(=O)N1CCCc2cc(C#Cc3cc(Cl)ccc3OC)ccc21 587908559 AWWVAQFRUTUQEE-UHFFFAOYSA-N 355.821 4.267 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@@H]4[C@H]3[C@H](CCC4(C)C)O2)C1=O 2356662397 OQAZSLTZYLHADY-JWHSNMQHSA-N 358.478 4.200 30 1 FIEF CCCCCCCCCC[C@@](C)(O)c1cc(OC)c(C(=O)O)c(=O)o1 2356328298 RPECGQUUQOMBBL-LJQANCHMSA-N 354.443 4.085 30 1 FIEF CC/N=c1\c(/N=C(\O)Nc2ccc(CC)cc2)c(O)oc2ccccc12 103668144 VEGWVQQVFRGKOD-FXBPSFAMSA-N 351.406 4.279 30 1 FIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)[C@@H](COC)C3=O 473130583 KXLYYNQSIKOOJB-FDGLEDOZSA-N 362.510 4.180 30 1 FIEF N#Cc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586911066 VDTYXUMXMXEVIN-NRFANRHFSA-N 351.450 4.084 30 1 FIEF Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587889760 AUIJIAHWRORCIZ-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF CN(CC#Cc1ccc(C(F)(F)F)cc1F)Cc1ccc2c(c1)OCO2 1857537267 YWXHRCJCKIKCNN-UHFFFAOYSA-N 365.326 4.057 30 1 FIEF C=C1C(C)(C)[C@@]23CC[C@]1(C)C(=O)c1cccc(OCOC)c1[C@@H]2OC(=O)O3 28477142 FUZGTFBJOUAHQI-DZFGPLHGSA-N 372.417 4.195 30 1 FIEF C=C(C)CNc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12 71295077 AFKSTFXIAKZKBK-UHFFFAOYSA-N 362.458 4.292 30 1 FIEF CC(=O)O[C@@H]1C/C(C)=C/CC/C(C)=C/C(=O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C 238776921 UBTXWAMYUZTPAF-WJZCHCNLSA-N 374.477 4.078 30 1 FIEF Cc1cn2cc(C#N)cc2cc1Nc1ccnc(Nc2ccc(C#N)cc2)n1 473117389 ZEYNTVZUEMQTFR-UHFFFAOYSA-N 365.400 4.268 30 1 FIEF C#Cc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602060 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362.392 4.381 30 1 FIEF C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl 40420818 WOXKYLUKPGPICT-QZTJIDSGSA-N 361.228 4.164 30 1 FIEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(F)c3)c2)C1 72102498 HPXFAGBFHVSSSN-ZEJIGAFSSA-N 361.392 4.266 30 1 FIEF C=CCN1C(=O)CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C 95554585 UYTIFSAFHGJXHP-LEYYSGQMSA-N 369.505 4.337 30 1 FIEF CCC/N=c1\c(N/C(O)=N/c2ccccc2C)c(O)oc2ccccc12 103655280 JYFSDEANZXKPKK-FXBPSFAMSA-N 351.406 4.415 30 1 FIEF CC(=O)[C@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@@]21C 118917785 DUSHUSLJJMDGTE-LWWLWODDSA-N 374.908 4.037 30 1 FIEF C=CCC1=C[C@](OC)(/C(C)=C\c2ccc(OC)c(OC)c2)C(OC)=CC1=O 195770550 VKYZYTYFGUQBLS-SISXUJTISA-N 370.445 4.108 30 1 FIEF CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21 299862717 NRMHBCGGABGTIL-FQEVSTJZSA-N 374.444 4.016 30 1 FIEF Clc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cn1 586909825 JEWAGHQYSPNMOS-IBGZPJMESA-N 361.873 4.261 30 1 FIEF 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C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@@H](CNC)C1)[C@@H](N)C=O 2356367627 GIYAHDCKVSHGMU-AXJPAMIJSA-N 372.597 4.173 30 1 FIEF CCC(=O)[C@H](C)[C@H](C[C@@H]1OC(CC)=C(C)C(=O)[C@@H]1C)OC(=O)[C@H](C)CC 2356803101 WSOPNRKJBQQGGJ-QYPSXNMPSA-N 366.498 4.238 30 1 FIEF CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@H]2c2ccccc2)cc1 49802700 MMFKGZDUQXTJEY-ZHNJOBQTSA-N 370.456 4.353 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N4CCNCC4)[C@@H]2CC[C@@H]1C3 103202176 ABOGEAWDEWEREZ-MYJAMYHXSA-N 370.581 4.387 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)s2)N1 587847140 JIYGUKTYHVEIPX-GLEZIHRCSA-N 351.244 4.145 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)c(C=O)c2C)cc1 587906758 RIVLUXPXTGHKOU-UHFFFAOYSA-N 364.832 4.363 30 1 FIEF COC(=O)c1nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2s1 587921465 ZNUHSZWEYKBPDO-UHFFFAOYSA-N 357.818 4.145 30 1 FIEF CC1=CC2=NC(N/N=C/c3ccnc4ccccc34)=C3CC=CN3[C@@H]2C=C1C 1772651182 WNQFKXSGJFWOTP-FDCKDHBTSA-N 367.456 4.276 30 1 FIEF CC(C)(C)N1C[C@@]2(CCC[C@H](Cn3cnc4ccc(C#N)cc43)C2)OC1=O 1857582544 SHVSDDWBBFHTGN-KKSFZXQISA-N 366.465 4.088 30 1 FIEF N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)nc(-c3ccco3)n2)cc1 1857766763 WTLHOSCYCOAVFL-UHFFFAOYSA-N 366.380 4.041 30 1 FIEF CC(=O)O[C@@H]1C[C@@]2(C)O[C@@H]2CC/C(C)=C\[C@H]2[C@@H]1[C@](C)(O)CC[C@@H]2C(C)C 34474297 BOPVCPDVAKZYBW-CKQVXWMGSA-N 364.526 4.255 30 1 FIEF O=C1N/C(=N\c2nccs2)S/C1=C\c1c(Cl)cccc1Cl 95595095 VYQUIOSPDRPTFU-POHAHGRESA-N 356.259 4.342 30 1 FIEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F 587559817 ZCHBOPZPESFPOF-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C(F)(F)F)o1 587650358 SUEFLCYAVUORAD-UHFFFAOYSA-N 368.336 4.030 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(F)cc2)N1 587731440 LWZAGGRSGPKISH-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@H](N)C(F)(F)F)ccc1OC 587912399 GUUHCIVLQQBHQB-KRWDZBQOSA-N 369.770 4.319 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857623470 HGPYPOGDCXQMFV-FMBDVJGNSA-N 364.913 4.405 30 1 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 263591125 DAJBMKKLLJTPAS-LZZNHIFKSA-N 360.498 4.217 30 3 FIEF CC(=O)O[C@H]1C(=O)C=C2O[C@@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C=C21 35244642 GLYABINVFYVNCX-YMYKFTITSA-N 358.478 4.343 30 1 FIEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C(O)=C1[C@@]3(C)C[C@H]3CC[C@@]12C 85931292 LZFNODUPBCDICZ-RHYPKCEPSA-N 358.434 4.316 30 1 FIEF biogenic CCOC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 299807945 FCMQKSBNKZGDCZ-YTKBBHSFSA-N 357.494 4.272 30 1 FIEF CC(=O)Nc1cccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587242051 GIVPPPNRGXHPGZ-UHFFFAOYSA-N 358.323 4.003 30 1 FIEF C[C@@H]1C[C@@H]1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334316 IAERFMGLIVESPB-IQXLRZELSA-N 351.377 4.199 30 1 FIEF CCCc1c(O)ccc2c1O[C@@]1(CCCc3c1sc(N)c3C#N)CC2=O 587496190 SHQZZTMQYBULJF-FQEVSTJZSA-N 368.458 4.057 30 1 FIEF CCOc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(C)cc1 1779593148 HLOIDUAILORSDO-UHFFFAOYSA-N 355.825 4.277 30 1 FIEF CC1=C[C@@H]2CCC3=C(O)[C@@H](C)[C@@H](OC3=O)C(C)=CCC=CC(=O)C2=C1O 2356527539 DYZFANQRHBSDBT-CKNLXJGOSA-N 356.418 4.004 30 1 FIEF CCC=CC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O 2356415328 HMYYVQFIFIZSLH-VAMGGRTRSA-N 374.477 4.403 30 1 FIEF CC1=CCC(C)(C)C=CC[C@]2(C)OC3=C(O)C(=O)[C@@H]4CO[C@H]([C@@H]34)[C@@H]2CC1 2356730630 WDFUVZRTUNQXHC-AVAICAHFSA-N 358.478 4.478 30 1 FIEF CCCCCC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45288079 JGDQKCFDDQUBDE-UHFFFAOYSA-N 358.434 4.418 30 1 FIEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2ccccc2Cl)o1 98085716 SSOMLQAXJZYDAY-KEBDBYFISA-N 351.749 4.247 30 1 FIEF CC(C)C[C@@H]1C2=C(Oc3cc(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 207021349 ICTMPJOEQXISBB-LBPRGKRZSA-N 358.434 4.078 30 1 FIEF C/C(=N\Nc1ncnc2sc3ccccc3c12)c1cc(O)ccc1O 1772585057 TXCXGZGWRHHVHQ-UFFVCSGVSA-N 350.403 4.092 30 1 FIEF N#CCOc1cccc(-c2cccc([C@@H](CC(=O)O)c3nccs3)c2)c1 1772628526 BBNVKAZXCJTTOG-GOSISDBHSA-N 364.426 4.319 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 14762502 JPYZGLQBWMWSOC-WEVVVXLNSA-N 354.402 4.217 30 1 FIEF CCCCCCCC/C=C/CCCCCCCCNC(=O)[C@@H](N)CO 43462882 HBCRQFIEMBOEFY-XTXLJPNXSA-N 354.579 4.460 30 1 FIEF Fc1ccc2nc(NCCc3ccc(/N=C4\NCCS4)cc3)sc2c1 49089141 OMGFHJFQESVHOZ-UHFFFAOYSA-N 372.494 4.414 30 1 FIEF CCCCCCCC/C=C/C(=O)CCCCCCC(=O)NCC(=O)O 66098408 BXDBMWZXNBZVTI-SDNWHVSQSA-N 353.503 4.404 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2ccco2)N1 587733599 OVAKFXXVQFYAHH-DIFFPNOSSA-N 363.230 4.263 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1S 587894008 OEKBIHQVIZDQEL-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF O=S(=O)(NN=C(c1ccccc1)c1ccccc1)c1ccccc1Cl 1857539621 TWCPGVJGUIDYKZ-UHFFFAOYSA-N 370.861 4.071 30 1 FIEF C[C@]12CC[C@@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 1857578715 METQSPRSQINEEU-UUYPEFNYSA-N 366.501 4.306 30 1 FIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O 257465459 KNEPVLLGXUSFJS-CDMIOBSGSA-N 358.478 4.058 30 3 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@]2(C)O[C@H]2CC/C(COC(C)=O)=C\[C@@H]1O 5836992 XHPIEOZMYVAMEY-IVQWWHATSA-N 362.510 4.487 30 1 FIEF CC[C@H]1CC[C@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64586053 IOFPKNOWAZVTNF-YEJXKQKISA-N 364.449 4.155 30 1 FIEF O=[N+]([O-])c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586910119 LVNNCHWBYSERLM-HXUWFJFHSA-N 371.437 4.121 30 1 FIEF C=CCc1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12 587160760 GFELOIYHUZEOQK-UHFFFAOYSA-N 367.815 4.391 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)F)ccn1 587891816 GKUKEQIIXVIYQT-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF CCOc1cc(C=O)cc(C#Cc2cc(Cl)ccc2OC)c1OCC 587901109 YEPKFOATFWZFRM-UHFFFAOYSA-N 358.821 4.358 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OCC(F)(F)F)c(N)cc1F 587912664 MRIUZBHMQVTABU-UHFFFAOYSA-N 373.733 4.411 30 1 FIEF CCCCCC[C@H](C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2[C@@]1(C)O 2356582886 AZRKTTNHSKOLMR-FPTDNZKUSA-N 374.477 4.141 30 1 FIEF CC(C)(C)c1cccc(C(=O)N(CC2CC2)c2ccc(C(=O)NO)cc2)c1 1911574593 HALZKCFDBAZJKF-UHFFFAOYSA-N 366.461 4.160 30 1 FIEF COc1cc(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC 29571294 MLSDGDIKJINPLL-SDNWHVSQSA-N 355.434 4.065 30 1 FIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=CC1=CC(=C(C)C)OC1=O 2356690137 NOBUCQWGEOIPGK-YCSIXTNKSA-N 372.505 4.062 30 1 FIEF CC(=O)O[C@@H]1/C=C(C(C)C)\C=C\[C@](C)(O)CC/C=C(\C)CC[C@H]2O[C@]12C 238737380 HVKLCFQGBOCFBB-NIBXLKFBSA-N 362.510 4.486 30 1 FIEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F 587559816 ZCHBOPZPESFPOF-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4cc(Cl)ccc34)c(C#N)c2c1 587649280 OXYQUUBHTZXNBG-UHFFFAOYSA-N 369.833 4.245 30 1 FIEF O=C1C=C[C@@]2(c3ccccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962709387 NVXSFCPNDWDDSV-QRQCRPRQSA-N 365.473 4.185 30 1 FIEF Cc1ccccc1[C@@H](Oc1cc(OCc2cccnc2)ccc1C#N)C(=O)O 13558059 UNPSSUUNLAENBV-OAQYLSRUSA-N 374.396 4.045 30 1 FIEF C=CC(C)(C)c1c(OC)cc2oc3ccc(OC)c(OC)c3c(=O)c2c1O 28763056 DFUBNFNREQJACC-UHFFFAOYSA-N 370.401 4.141 30 1 FIEF CCCCCCCOc1ccc(CC[C@](C)(N)CCP(=O)(O)O)cc1 49777429 CKQNWRXINGQZFU-IBGZPJMESA-N 371.458 4.254 30 1 FIEF O=C1C=CC2(C=C1)OC[C@H](c1cccc(-c3cnc4ccccc4c3)c1)O2 96916860 WPEXXKMGSJNSLR-JOCHJYFZSA-N 355.393 4.381 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OC 103541594 OHGOLAVHWRLRST-YMNYDYPGSA-N 361.397 4.277 30 1 FIEF C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@H]1[C@H]3[C@H](OC(C)=O)[C@@H](C)CN1C 238760655 OSICWVVWEXKSBD-AUXSQSTDSA-N 366.505 4.153 30 1 FIEF Cc1cc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c(C)n1 587231730 ZWFTYRUGRRXZAF-UHFFFAOYSA-N 354.417 4.121 30 1 FIEF C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574806 YXHVKUPHPNYIFA-KNQAVFIVSA-N 357.365 4.141 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(F)(F)C[C@H]2C#N)N1 587722099 QSKZKJSRVUMEIM-RBIVETJNSA-N 373.216 4.277 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1 587883680 SINWHZYHQDHLMQ-UHFFFAOYSA-N 352.648 4.357 30 1 FIEF COc1cccc(-c2n[nH]nc2C2=CC(=O)C[C@H](c3ccc(F)cc3)C2)c1 61921129 HUEZZIFSPTTZPW-OAHLLOKOSA-N 363.392 4.150 30 3 FIEF CC(C)=CC[C@]12C(=O)C=CC(=O)[C@]13CC(C)=C[C@H]2c1cc(O)ccc1O3 5767710 HBDVLYQTRSOPRO-BULFRSBZSA-N 350.414 4.008 30 1 FIEF in-vitro COc1cc(-c2ccc(C)cc2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 45286771 QVXYJVHNRPNRJL-OAHLLOKOSA-N 372.472 4.089 30 1 FIEF Cc1ccc(Oc2cc(/C(=N/O)NCc3ccco3)ccn2)c2c1CCC2 72102155 QTBBZYVNXXROFS-UHFFFAOYSA-N 363.417 4.190 30 1 FIEF Clc1ccnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586908956 DCNBYTYIHOBVMN-KRWDZBQOSA-N 361.873 4.261 30 1 FIEF Nc1c(F)cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1F 587134262 DDERUPLZMIQWSW-UHFFFAOYSA-N 364.224 4.139 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc(F)c(F)c(F)c2[nH]1 587227920 CSGUYTYDTNXIME-UHFFFAOYSA-N 355.404 4.390 30 1 FIEF CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878440 DFQMDBWSXKUXCJ-UHFFFAOYSA-N 361.272 4.054 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2cc(C)cc(C)c2)c1N 587903267 YSUWZBJTTDDCDP-UHFFFAOYSA-N 365.864 4.442 30 1 FIEF C=C1[C@@H](OC(C)=O)CCC(C)=CC[C@@]2(C)C(=O)C[C@@H](C(=C)C)[C@H]2C[C@H]1O 2356800140 PSJORKOLZDNZNV-GXQSQTKBSA-N 360.494 4.143 30 1 FIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1ccc3c(c1)OCO3)[C@@H]2C 13460281 UVDMRNDOXNATBL-XIKOKIGWSA-N 370.401 4.235 30 1 FIEF biogenic CC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21 13470155 BKHHGOOGUZLGME-DEDYPNTBSA-N 358.441 4.160 30 1 FIEF N#CC(CCCN1CCC(C(=O)O)CC1)(c1ccccc1)c1ccccc1 13674285 SPPOCCZNANOPDP-UHFFFAOYSA-N 362.473 4.073 30 1 FIEF CCC(CC)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821795 QMYYFRGPFBRPML-UHFFFAOYSA-N 369.446 4.184 30 1 FIEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccoc2)C2=C(CCCC2=O)N1 35930953 XJCVHKVENWVXJU-HXUWFJFHSA-N 362.429 4.195 30 1 FIEF COc1ccc2cc(/C=N\Nc3nc4ccccc4[nH]3)c(Cl)nc2c1 48308916 AOGGQLSOCKCYEX-JMIUGGIZSA-N 351.797 4.219 30 1 FIEF N#Cc1c(-c2ccc(Br)cc2F)[nH]c2c(C(=O)O)cccc12 587637597 LLRVFBNWRGNGHO-UHFFFAOYSA-N 359.154 4.306 30 1 FIEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)CC1 587648327 CMRFWQKJDHUBEG-UHFFFAOYSA-N 370.409 4.062 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@@H](C)C#N)(C(F)(F)F)N1 587704337 IVILCXJXVXVJOP-DAROEXNTSA-N 365.168 4.040 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(F)cc2)N1 587732531 NUYNZFHBWINCCX-BMLIUANNSA-N 363.205 4.029 30 1 FIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cc(C#N)ccn1 587865899 OJADJZFSAFSPQC-UHFFFAOYSA-N 358.323 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCn2cccn2)cc1 587908309 YOZGUJVLVKJOLU-UHFFFAOYSA-N 352.821 4.024 30 1 FIEF CCOC(=O)[C@]1(CCCCCCC#N)c2c(F)cccc2C[C@H]2CCCN21 963112898 XTJOSFBFFLYIMG-GCJKJVERSA-N 372.484 4.469 30 1 FIEF CC=C(C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2 2356670365 MBFFYFBHNRLSMO-UHFFFAOYSA-N 354.402 4.443 30 1 FIEF CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 3012247 FSDNOUFROLLLRA-LJQANCHMSA-N 371.452 4.381 30 1 FIEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)COC(=O)C1 34800394 PJKNPLLWULZSPV-FQEVSTJZSA-N 356.503 4.156 30 1 FIEF CCCCCCCCc1ccc(CC[C@@H](N)CCP(=O)(O)O)cc1 36178125 AAEVPRISMKXZKU-LJQANCHMSA-N 355.459 4.417 30 1 FIEF O=C1C(O)=C(O)O[C@@H]1CCC#Cc1ccccc1CSc1ccccc1 100802120 XSAQOBRDPCKKIW-GOSISDBHSA-N 366.438 4.364 30 1 FIEF CCCCCSCc1ccccc1C#CCC[C@@H]1OC(O)=C(O)C1=O 100911708 AWVPVGUBFLPMLO-KRWDZBQOSA-N 360.475 4.495 30 1 FIEF CC(C)N[C@@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350590 XYBAJKBDWQMOSU-NRFANRHFSA-N 368.444 4.051 30 1 FIEF N#Cc1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12 587183821 IWCVFVQXYAWNQC-BQYQJAHWSA-N 371.181 4.210 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587730610 GKLLBMGDWDVJPF-UPKLPZMCSA-N 351.263 4.133 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]ccc2c1 587886829 QPKVTPZVYULFRS-UHFFFAOYSA-N 357.240 4.185 30 1 FIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894703 WJWNNSGGQPJADX-UHFFFAOYSA-N 364.247 4.405 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCOCC2)c(C#N)c1 587902060 HIFIJDMPIQBUBR-UHFFFAOYSA-N 367.832 4.178 30 1 FIEF C=C1CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC3=C(C[C@H]21)C(=O)C(OCC)=CC3=O 1857636960 TYCREYIYSOWLED-HOWVWPRWSA-N 356.462 4.264 30 1 FIEF CCCCCC=CC[C@@H]1O[C@@H]1[C@@H](O)C=CCC=CCCCC(=O)OC 2356550126 PCSYHGQVLFQXBT-IRFCIJBXSA-N 350.499 4.487 30 1 FIEF C=CCCC=CC#CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O 2356650687 NTDKTYDCLGNEKX-HJNYFJLDSA-N 370.489 4.349 30 1 FIEF CC(=C[C@H](O)CC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@H]12)CC=Cc1ccoc1 2356785505 AHNQRAOZQXCTKG-CTAFRAEOSA-N 358.434 4.005 30 1 FIEF C[C@H](/C=C/c1[nH]c2ccccc2c1CCN(C)C)CC(=O)[C@@H]1OC1(C)C 15268161 FJFWCYBQKGCHBP-WBCRCKDYSA-N 354.494 4.058 30 1 FIEF C=CCn1cc2c(=O)c(OC)ccc-2c2ccc3cc4c(cc3c21)OCO4 26386655 CLBKJYZDUMSMRU-UHFFFAOYSA-N 359.381 4.183 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)N3CCCCCC3)ccn2)cc1 72184204 KIOZIACOZFSTSW-XDOYNYLZSA-N 355.438 4.284 30 1 FIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccccc12 299829531 VSGLKJITKKDAFY-UHFFFAOYSA-N 351.789 4.004 30 1 FIEF C=CCN=c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587536338 USOPZMJYSUZHEU-OAQYLSRUSA-N 368.502 4.231 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2C#N)N1 587735399 WEELWEACCVIFIT-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF Cn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884488 MOOJSICQMBGAMB-UHFFFAOYSA-N 371.267 4.196 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCC2=C[C@H](OC)OC2=O)CC=CC=C1C(=O)OC 2356518635 WKBFUNWYGOKFCQ-NBCNXNJRSA-N 374.477 4.260 30 1 FIEF CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356673432 NHIPOYQWSUQCGL-IYDLXWBISA-N 370.489 4.043 30 1 FIEF CC1=CCC(C)(C)C=CC[C@]2(C)OC3=C(O)C(=O)[C@@H]4CO[C@H]([C@@H]34)[C@H]2CC1 2356730631 WDFUVZRTUNQXHC-KHKCDFTGSA-N 358.478 4.478 30 1 FIEF CC(=O)OC1=C[C@]2(C)[C@H]3CC(=O)[C@@]4(C)C=C[C@]3(CC[C@H]2C(C)(C)C1=O)C4 95908909 RTPXQSGEIGDEKG-UDBCTEGJSA-N 356.462 4.000 30 1 FIEF biogenic,in-vitro CC(C)(O)/N=C(\O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@]12C 96077896 LVMYOUOJYSDZSC-QJXRHLQFSA-N 374.525 4.425 30 1 FIEF in-man COc1cccc(C(=O)c2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)c1 587932189 PLYDBFJBYLELSX-UHFFFAOYSA-N 353.381 4.341 30 1 FIEF CC(C)c1nn(C)c2c1[C@@](c1ccccc1)([C@H](C#N)c1ccccc1)NCC2 962917087 KTGJTXQLMAPHRD-HYBUGGRVSA-N 370.500 4.240 30 1 FIEF Cc1ccc(NC(=O)c2c(N=Cc3cccnc3)c(C#N)c3n2CCC3)cc1 1772620064 ABDAUFMYOKGPIF-UHFFFAOYSA-N 369.428 4.012 30 1 FIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 103873780 KSJQCXDQEOJDKE-CQGUWYRNSA-N 361.463 4.136 30 1 FIEF CC(C)=CC[C@]12C(=O)C=CC(=O)[C@@]13CC(C)=C[C@H]2c1cc(O)ccc1O3 104968083 HBDVLYQTRSOPRO-HSQYWUDLSA-N 350.414 4.008 30 1 FIEF biogenic N#Cc1cccc2c1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574900 ZPIWXANIFNXEAZ-REWPJTCUSA-N 369.376 4.067 30 1 FIEF N#Cc1c(-c2ccc(F)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622690 RLHAZXUTZRFBAS-UHFFFAOYSA-N 355.170 4.484 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(F)c2)N1 587728778 FQBADVIGQGOXRH-DYZYQPBXSA-N 363.205 4.029 30 1 FIEF COc1c(C=CC(=O)c2ccc(O)c(O)c2)ccc(O)c1CC=C(C)C 2356500306 RDYZHQQZLIBKBP-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF C=C1CC[C@@H]2CCC3=C(C(=O)[C@H](C3=O)/C(C)=C/[C@@H](OC(C)=O)C1)C2(C)C 101655212 VJHLWHCWWJFDGL-MBLMHDNXSA-N 356.462 4.105 30 1 FIEF N#Cc1ccc2nc(Nc3cccc(O)c3)c(Nc3cccc(O)c3)nc2c1 474606214 HUZKIOSMUDIWMH-UHFFFAOYSA-N 369.384 4.400 30 1 FIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C#N 587878107 NOQQSKFTFMAIPM-UHFFFAOYSA-N 371.267 4.192 30 1 FIEF COc1ccc2c(C#Cc3cc(Cl)ccc3OC)ccc(C=O)c2n1 587911164 LQQOZOPSLUQJLM-UHFFFAOYSA-N 351.789 4.118 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H](C)O2 15211338 AJNWVNPCPRBVSI-HXPMCKFVSA-N 370.401 4.062 30 1 FIEF biogenic N#Cc1cccc(-c2noc(C(=O)CCCCCCc3ccccc3)n2)n1 40896149 GFIUMTOKRQIOFB-UHFFFAOYSA-N 360.417 4.379 30 1 FIEF C=C(C)CN(CC)c1nc(N[C@@H](C)CC)nc(Oc2ccc(OC)cc2)n1 82066555 JFLHEPDQAXACIW-HNNXBMFYSA-N 371.485 4.285 30 1 FIEF C=C1[C@H](O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)OC)O2 140271376 HBHMNYYMHINETF-XTRBZBHRSA-N 350.499 4.011 30 1 FIEF CC1(C)[C@H]2CC[C@@]1(C)C(O)=C2/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169365707 IXAHOLYBTZTTCP-QMQOZSLOSA-N 360.370 4.169 30 1 FIEF C=CCc1cccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c12 587119817 GPNJQDCTYXPMBA-UHFFFAOYSA-N 360.383 4.434 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587734776 TVCCXDZJRNVPPU-LQBRZBCFSA-N 351.263 4.133 30 1 FIEF COC(=O)c1c(Cl)ccc(C#Cc2cc(Cl)ccc2OC)c1F 587916879 WXNPLSWRPMZCSS-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 587966975 ZXWHDUDBIHJMSR-SREVYHEPSA-N 366.730 4.181 30 1 FIEF O=[N+]([O-])c1ccc(/C=N\CCNc2ccnc3cc(Cl)ccc23)s1 1772617613 DHILSGMYNBXGGE-ZDLGFXPLSA-N 360.826 4.389 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1857742025 NJCJHGJZWVIYPY-QPJCPEQFSA-N 370.489 4.043 30 1 FIEF O=C1/C(=C/c2ccccc2)Oc2cc3oc4cc(O)c(O)cc4c3c(O)c21 1857752740 IEAFEZYCMQNHMY-FMQZQXMHSA-N 360.321 4.319 30 1 FIEF N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccsc1 13558030 SGOIHAOEBWMHRZ-QGZVFWFLSA-N 371.439 4.465 30 1 FIEF C=CCN[S@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 25976945 VFVZWKUVBARWPE-DEOSSOPVSA-N 363.870 4.398 30 1 FIEF CC(C)(C)CCOC(=O)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27981168 QZXRKYUTSKOQIW-CIAFOILYSA-N 357.406 4.147 30 1 FIEF Cc1cccc(Oc2ncccc2/C(=N/O)NCc2cccs2)c1C 72102048 RYXITEWLVUSNKJ-UHFFFAOYSA-N 353.447 4.478 30 1 FIEF [N-]=[N+]=NCCC(=O)Nc1ccc(C(=O)Nc2cc(N=[N+]=[N-])ccc2N)cc1 84688832 JEWHRFZEWJASIE-UHFFFAOYSA-N 365.357 4.102 30 1 FIEF COC1=CC(=O)C2=C(C[C@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O 140147107 HFBFVIXWFQKASY-KLDKWKSESA-N 358.478 4.344 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ccc(C#N)cc3)nc1)O2 587394729 ZNHIPYUSTTUCDJ-HXUWFJFHSA-N 371.396 4.343 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2C#N)N1 587732795 MTAUHIRYBDHOOE-ZMZPIMSZSA-N 359.242 4.258 30 1 FIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H](O)C1 2356403483 KOTDQMNBCSVOMW-DYXWJJEUSA-N 350.499 4.081 30 1 FIEF CC(=CCC(C)C)[C@H](O)[C@@H](C)C=CC=CC=CC1=C(C)C(=O)[C@](C)(O)O1 2356697297 CEFLFJSAQJIEGR-SAWYMBPVSA-N 360.494 4.226 30 1 FIEF C=C(C)[C@@H]1C=C[C@H](C)C(=O)[C@@H]2C[C@H](C)[C@@H](OC(C)=O)C2=C[C@H](C)C(=O)C1 2356767249 XSEUJTRCOWEKGS-HBBDUKIESA-N 358.478 4.063 30 1 FIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccccc3C3=CCCC3)[C@H]2CO)n1 95797503 HFJSNKMGKKZVEQ-AQNXPRMDSA-N 365.502 4.130 30 1 FIEF COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(OC)c3)C2=O)cc1O 653711453 JLTQFUYOMAWHJF-OTYYAQKOSA-N 366.413 4.335 30 1 FIEF O=C(NO)c1ccc(Cl)c(NC(=O)c2ccc(Cl)cc2Cl)c1 653848799 UYUPOQDZJBPUTQ-UHFFFAOYSA-N 359.596 4.018 30 1 FIEF C=CCc1cccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c12 587014499 RLYUCYGYMLYAKG-UHFFFAOYSA-N 370.478 4.440 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](O)C(F)(F)F)cc1 587912079 AHRZYXWBOZTESV-QGZVFWFLSA-N 354.755 4.214 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(F)c1C=O 587916513 NUCKFNCKHTTWKA-UHFFFAOYSA-N 367.601 4.463 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)s2)N1 587845733 FNBLEXIXTOWONT-XXFAHNHDSA-N 365.271 4.319 30 1 FIEF COC(=O)[C@H](C)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C 587902598 ZXSCCGCDWCSJBB-AWEZNQCLSA-N 357.837 4.030 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(F)cc1F)CC2=O 587466185 KIRLMCWEVNTOTK-HXUWFJFHSA-N 357.356 4.397 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3cccnc3)nc2c1 587910383 XYSXWBZZYYIBMY-UHFFFAOYSA-N 360.804 4.082 30 1 FIEF C#CCCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478258 FMSGSSWDYBFGTC-NRFANRHFSA-N 350.414 4.453 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2C#N)N1 587735408 WEELWEACCVIFIT-BBATYDOGSA-N 359.242 4.258 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@]1(C#N)Cc1ccc(F)cc1)O2 587386533 ZGXIJRAGRDTBMB-VXKWHMMOSA-N 364.420 4.357 30 1 FIEF COc1cccc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c12 15934053 HCUBPNHCACAKOC-UHFFFAOYSA-N 357.434 4.405 30 3 FIEF N#Cc1ccc(CN(Cc2cccnc2)Cc2ccc(F)c(F)c2)s1 96270207 GQSSFCHTFUVDRF-UHFFFAOYSA-N 355.413 4.495 30 1 FIEF CCCOC[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 169367112 VCWLZTPQSJYZJH-KZHRZITASA-N 374.521 4.338 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#N)c(SC)n1)CC2=O 587493081 QHLDWIORPMVRPS-QGZVFWFLSA-N 354.431 4.040 30 1 FIEF CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4cc(C#N)cc(Cl)c4[nH]1)(C3)C2 587951317 YKFCIZNUJVTLAK-LWYUSKRHSA-N 369.852 4.241 30 1 FIEF CCOC(=O)C1=C(O)/C(=C\c2ccc(F)cc2)O/C1=N\c1ccccc1 618003617 NSDDOQZMYGQRHN-LQRSSTQKSA-N 353.349 4.302 30 1 FIEF CCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]21C 2356644290 AJAMXPWEAPICIM-FMJKNWBGSA-N 354.490 4.171 30 1 FIEF C=C1CC[C@H]2CCC3=C(C(=O)[C@@H](C3=O)C(C)=C[C@H](OC(C)=O)C1)C2(C)C 2356652941 VJHLWHCWWJFDGL-LZLYRXPVSA-N 356.462 4.105 30 1 FIEF C=CCN(CC=C)Cc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1 13740216 WANZUOVFWFGQCV-UHFFFAOYSA-N 355.485 4.435 30 1 FIEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 49784417 XZXOBPNNCVTHCJ-CZIVXSDSSA-N 362.510 4.031 30 1 FIEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)[C@@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C 254145423 MHUSDNCLXWFRLU-BPLSIKPRSA-N 371.477 4.085 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)OCC)cc2[nH]1 587228790 YJLOFDFQGFSMCK-UHFFFAOYSA-N 373.497 4.149 30 1 FIEF Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)o1 587733099 NPLXOLWVEJTNDL-DYZYQPBXSA-N 363.230 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCC2)cc1F 587916435 LFOGGFXKPYJHGI-UHFFFAOYSA-N 357.812 4.124 30 1 FIEF COc1cccc2cc3c(nc12)[C@@]1(CCCC2=CC(=O)CC[C@]21C)NCC3 963059509 RIXDHEMAFVRWQV-DHIUTWEWSA-N 362.473 4.064 30 1 FIEF C=C1[C@H](C(=O)C=C(C)CC)[C@H](O)C[C@]2(C)CC[C@H]([C@@H](C)C(=O)OC)C[C@H]12 2356588490 WSZNWBCTICAVGH-RMEWEKGHSA-N 362.510 4.081 30 1 FIEF COC1=C(C(=O)C(C)C)C(=O)C(CC=C(C)CCC=C(C)C)=C(O)C1=O 2356688687 JGZSKBTYVRLELG-UHFFFAOYSA-N 360.450 4.159 30 1 FIEF CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356317987 HHOPZZNLTLSBAF-SAGMEGEUSA-N 358.478 4.019 30 1 FIEF Cc1cc(Cl)cc(/C(=N/CCCC(N)=O)c2ccc(Cl)cc2)c1O 100523550 AOAFGVWKONLQRN-OQKWZONESA-N 365.260 4.110 30 1 FIEF in-man C=C1CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]2(C)O 2356793334 HFIHOCZJYYDDMZ-UMJLYCBCSA-N 364.526 4.015 30 1 FIEF CCn1c(O)c(C(=O)C=Cc2ccc(Cl)cc2)c(=O)c2ccccc21 2356876426 ZKIGVGBFOGJMMM-UHFFFAOYSA-N 353.805 4.277 30 1 FIEF CCCCCCCCc1ccc(CC[C@H](N)CCP(=O)(O)O)cc1 36178122 AAEVPRISMKXZKU-IBGZPJMESA-N 355.459 4.417 30 1 FIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O 238756376 WNWNVWUXDKJPND-SFGIZBKVSA-N 364.526 4.399 30 1 FIEF Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886528 JLVXTTXZRZGHHW-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Br)cc1)O2 587370226 CNACXQXQQJVYQB-GOSISDBHSA-N 371.234 4.114 30 1 FIEF Cc1c(F)ccc2c1[C@@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)NCC2 962377831 SPTQEWQGCQIITD-QFIPXVFZSA-N 363.432 4.353 30 1 FIEF O=C1C=CC(=C/C=C2\Nc3ccccc3C(=O)N2CCc2ccccc2)C=C1 13119097 GGFDLGGXTFNQTJ-HZHRSRAPSA-N 368.436 4.260 30 3 FIEF COc1ccc(OC)c(C=NCCNc2ccnc3cc(Cl)ccc23)c1 1857743779 DGNMAGFBMDIEDD-UHFFFAOYSA-N 369.852 4.436 30 1 FIEF COc1cc(/C=N/N=c2\[nH]ccs2)ccc1OCc1ccccc1Cl 33377334 AUGJZYMSSXGNJA-SRZZPIQSSA-N 373.865 4.252 30 1 FIEF N=C(N)N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccc(Cl)cc1 28888714 XRPNYJROVCICCR-QPSGOUHRSA-N 371.655 4.043 30 1 FIEF CC(=O)c1ccc(NC(=O)O/N=C2\CCCC3=C2[C@H]2CCC[C@H]2N3)cc1 40575709 SPTUVAYEZUTZAM-QWCNIOESSA-N 353.422 4.004 30 1 FIEF CCCCCCCN1CCC(O)([C@H](C)C(=O)N(C)C2CCCCC2)CC1 43397038 KSGAVRDWPCXXER-LJQANCHMSA-N 366.590 4.211 30 1 FIEF CC1(c2[nH]c3ccccc3c2C2=C(O)C(O)=CC(=O)C2=O)CCCCC1 101263501 MWYYYWPRWARJOI-UHFFFAOYSA-N 351.402 4.253 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c12 586895005 KJYNRGOCSJNFHM-UHFFFAOYSA-N 360.804 4.309 30 1 FIEF C#CCOc1ccc(OC)cc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587478207 FFLGIZOGZMKNER-NRFANRHFSA-N 366.413 4.072 30 1 FIEF N#CC[C@@]1(C2CC(F)(F)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554927 JXCORBISOQUBQI-JXFKEZNVSA-N 371.339 4.052 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)cs2)N1 587849129 QSCMVTMBQTZLNC-AYVTZFPOSA-N 351.244 4.145 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2o1 587890495 JMNILBAIKWABNC-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2nccc(Br)c2n1 587913438 UWSDFKCQVFUUDD-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(F)cc(N)c(Br)c1F 587915192 LMDNOKOABBVHEG-UHFFFAOYSA-N 372.596 4.371 30 1 FIEF C[C@@H]1CC[C@@](CCC#N)(C(=O)O)[C@@]12NCCc1cccc(-c3ccccc3)c12 962667307 NNCXASSSXWMZDX-GAZXMLTASA-N 374.484 4.499 30 1 FIEF C[C@@H]1CC[C@](CCC#N)(C(=O)O)[C@@]12NCCc1cccc(-c3ccccc3)c12 962667310 NNCXASSSXWMZDX-UOKFIYJESA-N 374.484 4.499 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@@H](OC(C)=O)C(C)=CC[C@H]12 2356558264 RMBPSPOHCQUDAH-DOSYZEEDSA-N 374.477 4.030 30 1 FIEF CCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 2356644289 AJAMXPWEAPICIM-CAMLVEFFSA-N 354.490 4.171 30 1 FIEF Cn1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1/C=C/C(=O)NO 13643612 DCDINNYICHWGDA-FELDBCONSA-N 372.424 4.107 30 1 FIEF CCCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1 36178309 MMKMRZFTPGRQEQ-UHFFFAOYSA-N 371.458 4.473 30 1 FIEF CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@@H](O)CO 66075712 PPAJAKNTNIOXSS-GDCKJWNLSA-N 355.563 4.493 30 1 FIEF CC1(C)C=C(n2ccccc2=O)c2cc(C#C[Si](C)(C)C)ccc2C1=O 195112534 DDZWRDIJJCBVIF-UHFFFAOYSA-N 361.517 4.189 30 1 FIEF C[C@H](C#N)[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339248 RRRHTMREPJTZHO-SIJSFFJVSA-N 351.377 4.199 30 1 FIEF C=CCCO[C@@H]1CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587813621 WCVWVFFNCAKQFV-SSKCKEOISA-N 354.263 4.073 30 1 FIEF CC1=CC(=O)C=C(Br)[C@@]12NCCc1c(Cl)cc(Cl)cc12 963127188 ZNIOAKPIWWMGGU-OAHLLOKOSA-N 373.077 4.142 30 1 FIEF O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 2192380 JXTBELKWIIAVQB-BYPJNBLXSA-N 362.266 4.141 30 1 FIEF CCCCCCCc1ccc(C(=O)N[C@@H](CO)[C@H](O)c2ccccc2)cc1 43552903 QUTDKVDQRYCXMP-FCHUYYIVSA-N 369.505 4.024 30 1 FIEF CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72112768 UNANUZBUPFQWIR-HXUWFJFHSA-N 360.909 4.048 30 1 FIEF N#Cc1ccc([C@@](O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)cc1 72184837 ODAQPSNHACWALW-LJQANCHMSA-N 354.331 4.256 30 1 FIEF CCOc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)ccc1O 82230169 BBDRHGKNKFGXNX-IBGZPJMESA-N 353.418 4.332 30 1 FIEF Cc1ccc(-c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1C#N 587187363 GCSVPGONSDSWEX-UHFFFAOYSA-N 357.167 4.081 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccccc2F)N1 587726522 JQOBZIQHMWTQPW-BMLIUANNSA-N 363.205 4.029 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(Br)c1F 587915810 WFMGIJJONOJGOI-UHFFFAOYSA-N 372.596 4.371 30 1 FIEF Cc1c([C@](O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876697 RLTJXSXXZSNQFP-LBPRGKRZSA-N 366.286 4.140 30 1 FIEF C=C(C)[C@H]1CCC(C)=CCC=C(C)[C@H](O)CCC(COC(C)=O)=C[C@@H]1O 1857742077 VPBCNTHVTXZKPP-VSKRKVRLSA-N 362.510 4.247 30 1 FIEF CC1=C(/C=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)C(C)(C)CC=C1 1857760733 XVODEGFPZMBMBH-RFWBRONASA-N 367.474 4.047 30 1 FIEF O=[N+]([O-])c1ccccc1/C=N/NC(=S)Nc1cccc2ccccc12 1857764400 NNBIMLRDUFVWOO-XDHOZWIPSA-N 350.403 4.069 30 1 FIEF CCO[C@@H]1C[C@]2(CC[C@]3(O2)C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]23C)CO1 2356396872 YBRFRBTUTKONGW-YEYKPMIPSA-N 362.510 4.419 30 1 FIEF COc1ccc(/C=N/Nc2ncc(C(F)(F)F)cc2Cl)cc1OC 6049165 SYMWOTCPDBUIJE-QPSGOUHRSA-N 359.735 4.217 30 3 FIEF CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2n1 28571245 UPMDLTAPSSWEPU-UHFFFAOYSA-N 372.403 4.301 30 1 FIEF c1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 40861064 FSWDWDIZOZTGPQ-UHFFFAOYSA-N 352.401 4.304 30 1 FIEF CCOC(=O)C1=C[C@@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 49808287 GGVRZWHHURITKH-AWEZNQCLSA-N 359.853 4.117 30 1 FIEF Cc1ccccc1/C=N/Nc1nc2ccccc2c(=O)n1Cc1ccccc1 103277141 HMHVAHAEUAZEEV-BUVRLJJBSA-N 368.440 4.199 30 1 FIEF C=C1CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@H]2O[C@]2(C)CC[C@@H]1OC(C)=O 238785858 WYVJRVRCEBBUQW-PNEGHPECSA-N 374.477 4.174 30 1 FIEF 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]1CC[C@@]21CCC(=O)O1 253633557 IIBBPMXKNCZEIK-GBMIIZCJSA-N 350.458 4.002 30 1 FIEF COc1cc2c3c(c1)O[C@](C#Cc1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587445547 LAZJNPOTLANRSI-SQJMNOBHSA-N 366.416 4.390 30 1 FIEF C#C[C@]1(Cc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809328 AAYIHCUBTHJUBN-BFUOFWGJSA-N 358.254 4.194 30 1 FIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(C=O)cc1OCC 587901268 XSMZDIRBZIFAKY-UHFFFAOYSA-N 358.821 4.358 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)c(Cl)c1 587902476 WKKLBKJYNZHRRX-UHFFFAOYSA-N 362.256 4.238 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1CC(=O)O 587913739 FMSYUTCVEKLCBW-UHFFFAOYSA-N 368.738 4.394 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CSCC(=O)O)c(F)c1 587916909 YBFPBJANXLFBAF-UHFFFAOYSA-N 364.825 4.205 30 1 FIEF CCCCCC=CC[C@H]1O[C@H]1CC=CCC=CCCCC(=O)NCCO 2356710203 TYRRSRADDAROSO-RTWAWAEBSA-N 363.542 4.452 30 1 FIEF O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccccc1F 26376257 NPRUCAXBNDXNKK-UHFFFAOYSA-N 365.448 4.233 30 1 FIEF Cc1ccc2[nH]cc(-c3csc(/N=C(\N)NCc4ccccc4)n3)c2c1 27633983 KLTBRSAGGOHVFM-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccnc1 103522731 UQPDCNLZZLJAJX-IQKDLLFZSA-N 374.440 4.457 30 1 FIEF N#Cc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568464 MBYMCLPSEZYILN-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])cc1Br 587901663 MIWOSCWWXREYOE-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF CN1C(=O)C[C@@H]2CN[C@@](c3ccccc3C#N)(C3CCCC3)c3cccc1c32 963038562 ZIRFOWGAPHGLAS-MZNJEOGPSA-N 371.484 4.045 30 1 FIEF CN1CCc2cnn(C)c2[C@]1(CCCCCCC#N)c1ccccc1F 963954451 KOZNQJSSCJBLOK-NRFANRHFSA-N 354.473 4.155 30 1 FIEF CC1=C(C)c2cc3c(cc2N/C1=C1\C=C(Br)C=CC1=O)OCO3 103786532 VAEVZNGWYLOTGU-QGOAFFKASA-N 372.218 4.306 30 3 FIEF C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc12 3998810 LZEIKPVKWHAHNK-VIDZHXABSA-N 362.473 4.126 30 1 FIEF Cc1ccc(Sc2cncc3sc(/C=N/OCC(=O)O)cc23)cc1 13862338 JBRKJDSSPYHLAV-FBCYGCLPSA-N 358.444 4.191 30 1 FIEF CCCCCC[C@@H]1O[C@H](OCC(C)C)C=C(CN2CCCCC2)C1=O 103168944 YQFNZVHHPHJTDJ-PMACEKPBSA-N 351.531 4.336 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3(C)CC3)cc2)cc1 113411026 VSZBVYFZIKPLQB-GOSISDBHSA-N 361.485 4.332 30 1 FIEF CCOc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O 299859874 GBBIWGWUHZOUJN-NXZHAISVSA-N 354.402 4.191 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCCCC4)c(C#N)c1)[C@@H](C2)C3=O 587440996 CMZOZELGVITDJZ-MBSDFSHPSA-N 374.440 4.046 30 1 FIEF CC(=O)OCCCCC[C@H](C1=C(C)C(=O)C(C)=C(C)C1=O)c1cccnc1 96900950 LGDPNFPYQFDOKS-IBGZPJMESA-N 369.461 4.093 30 1 FIEF CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2 145632251 KYWMVDGDOMBOTE-ZWCUEREDSA-N 366.566 4.170 30 1 FIEF Cc1ccc(-c2nc3ccc(I)cc3[nH]2)cc1C#N 587188980 WBINLFOOFVSIKR-UHFFFAOYSA-N 359.170 4.015 30 1 FIEF C#CCN1CCN(c2cccc3[nH]c(-c4ccc(C(C)(C)C)cc4)nc23)CC1 1857770936 CKLKYWILOLVBGU-UHFFFAOYSA-N 372.516 4.283 30 1 FIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(OCCOCCF)cc2)cc1 45244929 GTRQEYPGQUHEPO-LFYBBSHMSA-N 357.425 4.014 30 1 FIEF CCOc1ccccc1[C@H]1c2c(-c3ccccc3)noc2NC(=N)[C@H]1C#N 59796477 GDJKGAANWXYGGG-DOTOQJQBSA-N 358.401 4.415 30 1 FIEF O=C(CCCN(Cc1ccc(Cl)cc1)Cc1ccc(Cl)cc1)NO 66166408 DFRQCUSEVBJDPJ-UHFFFAOYSA-N 367.276 4.281 30 1 FIEF in-vitro C=CCN1C(=O)[C@@]2(CC(C)=C[C@H](COc3ccccc3)O2)c2ccccc21 66166973 TYUIURKAGWBLBW-AUSIDOKSSA-N 361.441 4.229 30 1 FIEF CCCCCCCCCC(=O)CC(=O)NCc1ccc(OC)c(OC)c1 72106016 NSEASGMFNLLOMY-UHFFFAOYSA-N 363.498 4.420 30 1 FIEF CCC1(CC)NC(=O)c2c(c3ccc(Cl)c(Cl)c3n2C)[C@H]1C#N 82156523 RVZBSFXPXDGMAG-SNVBAGLBSA-N 350.249 4.394 30 1 FIEF Clc1cccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)c1 95587149 HHYJUOPTTLJVAW-DUYDGHCJSA-N 370.880 4.364 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2ccco2)N1 587733598 OVAKFXXVQFYAHH-APPDUMDISA-N 363.230 4.263 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccncc2c1 587884826 SCCKHYPPKDUZRX-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF CCn1cnc2c(-c3ccc(F)c(-c4cc(C#N)ccc4OC)c3)cnnc21 1857541218 GSFFOJJKAVMBRM-UHFFFAOYSA-N 373.391 4.200 30 1 FIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2C)s1 12339938 REPSPRDWMLAFPI-CQSZACIVSA-N 372.490 4.155 30 1 FIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O 13558056 KUSKJEWEPSLVPY-OAQYLSRUSA-N 374.396 4.045 30 1 FIEF CN(C)CCN=C1c2ccccc2[C@H]2[C@H](c3ccccc31)C2(Cl)Cl 27086900 YSANUYQSQGBNTG-ROUUACIJSA-N 359.300 4.454 30 1 FIEF Cc1cc(OCc2cccc(C#N)c2)cc(N2C(=O)c3ccccc3C2=O)c1 36352033 RLFQLTJPNOLRRT-UHFFFAOYSA-N 368.392 4.246 30 1 FIEF N#Cc1cc([C@@H](O)c2ccc(-n3cccn3)cc2)n2c1ccc1ccccc12 38495096 DVPPLLMQFZWJSE-QHCPKHFHSA-N 364.408 4.232 30 1 FIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2noc3cc(Cl)ccc23)[C@@H]1O 40392819 LHXSEOJHGRJAFT-SJORKVTESA-N 369.808 4.038 30 1 FIEF CCCCCCCCC[C@H](C)C(=O)c1c(O)nc(OC)c(OC)c1O 49777383 ZLHGYGHXCKMAME-ZDUSSCGKSA-N 353.459 4.470 30 1 FIEF Cc1ccc(/C(=N/O)N(C)Cc2ccco2)c(Oc2cccc(F)c2)n1 72141457 NRFLDSCSNXICJA-PYCFMQQDSA-N 355.369 4.182 30 1 FIEF N#Cc1cc(Br)c2[nH]c(-c3ccc(Cl)nc3F)nc2c1 587177566 NIUNABSIRVZQEX-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF COC1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2C1=O 587524985 OFYPBKPEXPLXNZ-QHCPKHFHSA-N 360.409 4.153 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(F)c2)N1 587731354 LMNQNQSVBXQTSF-BMLIUANNSA-N 363.205 4.029 30 1 FIEF CCc1c(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)n[nH]c1N 587906380 CQMBCHOOSZSYQO-UHFFFAOYSA-N 351.837 4.283 30 1 FIEF COc1ccc(CC[C@]2(CC#N)NCCc3c(OC)ccc(Cl)c32)cc1 963259022 QPQSTBUOMKXJEM-OAQYLSRUSA-N 370.880 4.245 30 1 FIEF C=CCNC(=O)COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1 1857558711 RFIDCBOKERQWET-UHFFFAOYSA-N 367.489 4.404 30 1 FIEF C#CCN[C@H]1CCc2c(OCc3cccc(Br)c3)cccc21 1857635646 CCRYZWHFGSGXGR-SFHVURJKSA-N 356.263 4.238 30 1 FIEF CC(=NCc1ccccn1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356874595 YXHLWMZOOXJUPX-UHFFFAOYSA-N 369.424 4.101 30 1 FIEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 8860397 XVIIHRBPXVGKRK-IBGZPJMESA-N 366.841 4.111 30 1 FIEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(C)(C)C(=O)OC)[C@@]2(C)CC(=O)O)O1 39161086 CHEGJYHNAVXFGQ-SOCIYPEWSA-N 366.498 4.207 30 1 FIEF CCCCCCCCCCC#CC(SCC(=O)O)SCC(=O)O 43938717 SQJBFFQUHVUJER-UHFFFAOYSA-N 360.541 4.482 30 1 FIEF N#Cc1c(O)c2c(cc(Cl)n2-c2ccc(-c3ccsc3)cc2)[nH]c1=O 96913628 SPFGDGBQOVJWBA-UHFFFAOYSA-N 367.817 4.278 30 1 FIEF COc1cccc([C@@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)c1 103213391 DOWQFJXUOVGPJP-LJQANCHMSA-N 374.392 4.333 30 1 FIEF C/C=C/C1=C[C@](OC)(/C(C)=C/c2ccc(OC)c(OC)c2)C(OC)=CC1=O 238769627 RTGCRNLCDARGGB-LINBBNJWSA-N 370.445 4.108 30 1 FIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)O1 238776210 LZDBSHBOMBJCEC-QIUNKYCOSA-N 364.526 4.255 30 1 FIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC/C(C)=C\CC[C@](C)(O)[C@H](O)C1 238788388 KOTDQMNBCSVOMW-MNKYWDLMSA-N 350.499 4.081 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2F)N1 587724041 DLGBLRFWMAPHOZ-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF Cc1ccc(CC#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878432 CVYBYFHJUFWYMZ-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnn2c1CCCC2 963208088 RXHMOFRVDOLVOJ-BJKOFHAPSA-N 368.484 4.432 30 1 FIEF CCN(CC)CCOc1ccc(O/C(=C/c2ccccc2)C(C)=O)cc1 1846848 GGSDNRALQITVTL-OQKWZONESA-N 353.462 4.416 30 1 FIEF Cc1cc2cc(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)ccc2o1 28104501 LEJLSEBEYCWQSR-UHFFFAOYSA-N 364.810 4.109 30 1 FIEF CCNC(=O)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl 28701992 ZBCKRZKCFVJDAC-PTNGSMBKSA-N 363.244 4.308 30 1 FIEF CCCCCCCCCCCC[C@@H]1OC[C@@H](COP(=O)(O)O)O1 36179257 RDMIFINBVKZJSN-JKSUJKDBSA-N 352.408 4.148 30 1 FIEF CCCCCCC[C@H](O)NCC(C)(C)/[N+]([O-])=C/c1ccccc1OCC 44093524 DPBSMWOLRPYWRZ-LORYXUCWSA-N 364.530 4.062 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 253634997 XGXAKUFMJVZCRR-AEKCHERBSA-N 352.474 4.226 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@@H](F)C#N)CC2=O 587464062 HOMOPMYCOAXMNA-FPOVZHCZSA-N 369.392 4.076 30 1 FIEF COc1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883103 WGBDBPTXFCMWJP-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2occc12 587888495 IVLGLOKOLGQBMP-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF Cc1ccc(NC(=O)Nc2ccc(C#Cc3ccc4nccn4n3)cc2)cc1 1772642359 MHNYSEUTQBXBDK-UHFFFAOYSA-N 367.412 4.082 30 1 FIEF C[C@H](Sc1nc2cnccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O 2382221714 GRNICFCNXVZJHX-LBPRGKRZSA-N 374.425 4.011 30 1 FIEF CCC/C=C/C#C/C=C/C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 14818220 IPYNNTXVGLIHRS-JKCNVYBCSA-N 370.445 4.185 30 1 FIEF CCCCCCCCc1ccc(OCC(=O)Cn2ccc(C(=O)O)n2)cc1 49771828 JVXSQOAKSYVQIK-UHFFFAOYSA-N 372.465 4.132 30 1 FIEF Fc1ccc(CO/N=C2\CNCC[C@H]2c2ccc(C(F)(F)F)cc2)cc1 66114003 VJIMIMVFGMCBSC-YUWQHYHXSA-N 366.358 4.494 30 1 FIEF C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/C(=O)/N=C(\N)NC(=O)C=C(C)C 199035543 HINVIOJVCPFUJR-LCJXNMAOSA-N 359.514 4.019 30 1 FIEF C=C1C[C@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12 238768071 LKDFPVGNFJBDEC-GJRZTSDDSA-N 362.510 4.380 30 1 FIEF C=CC[C@]12C[C@H](OC)C=C[C@]1(OC)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356390860 FQVOUBMAFAEGLT-VPLSGCMKSA-N 374.477 4.291 30 1 FIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OCC)(CC(C)=C[C@@H](O)C1)OC3=O 2356789747 DQIOKXRRVDHZLR-PNLZDCPESA-N 360.494 4.446 30 1 FIEF CC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2c(O)cccc2C1=O 13861909 RGTJPNLLAQLTLC-UHFFFAOYSA-N 373.449 4.173 30 1 FIEF CON=C1[C@@H](C)[C@H](c2ccc(OC)cc2)N[C@H](c2ccc(OC)cc2)[C@H]1C 73169578 NKJYYYQZNNQPFW-NDJGUNTQSA-N 368.477 4.364 30 1 FIEF CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3C(C(=O)OC)=C(C)N=C(N1)N23 73371000 PZCUXEXAQPZHFP-SQNIBIBYSA-N 361.530 4.139 30 1 FIEF N#C[C@@H]1C(=S)N=C(N)[C@H](c2nc(-c3ccccc3)cs2)C12CCCC2 169693842 NKFCDLVIZWAHTN-UKRRQHHQSA-N 366.515 4.292 30 1 FIEF COc1ccc2c(c1OC)[C@](C[C@H](C)C#N)(c1ccccc1)N(C)[C@H](C)C2 962619498 CYMYVBBWFXBPGX-MFEFFIJZSA-N 364.489 4.374 30 1 FIEF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1[C@H](CC#N)C1(C)C)N(C)[C@@H](C)C2 962619886 HMCAEWLMVGKFFV-CWEQDWBBSA-N 356.510 4.371 30 1 FIEF CCN(CC)CC#CCC[C@@](O)(c1ccccc1)C1SCCCS1 13821807 AOGYCVNCWAGEND-HXUWFJFHSA-N 363.592 4.196 30 1 FIEF COc1cccc(/C=C(\C)C(=O)c2c(O)c(OC)c3occc3c2OC)c1 29126595 GWJAVGKJRGYHHL-ZRDIBKRKSA-N 368.385 4.450 30 1 FIEF C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(C)(C)C(=O)O)[C@@]2(C)CC(=O)O)O1 34513495 SNSXKAUSYCGEJL-QPDGGIQXSA-N 352.471 4.118 30 1 FIEF CCc1c2c(n(C)c1C)CCC/C2=N\OC(=O)Nc1ccc(C(C)=O)cc1 38149923 ZJXVWSSQCJBGJJ-PTGBLXJZSA-N 367.449 4.388 30 1 FIEF COc1ccc2c(c1)O[C@H](c1ccccc1)c1sc(N/C=N\O)nc1-2 84704051 JOSBXYNZXNGFCP-MRXNPFEDSA-N 353.403 4.130 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CCC3)cc2)cc1 113411033 QPVKBUWXALUMJW-SFHVURJKSA-N 361.485 4.332 30 1 FIEF N#Cc1cccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c12 587116078 MRNTXNXEZFELEW-UHFFFAOYSA-N 367.128 4.278 30 1 FIEF C=C(C)COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587400283 MHTCVMMDPQJHQR-LJQANCHMSA-N 353.418 4.247 30 1 FIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587556658 YUWXKWTVMJIOBD-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF C#Cc1ccc(OCc2nnc(CC3CCCC3)n2-c2cccnc2)cc1C 621485935 UWNNWHAGGQVKOC-UHFFFAOYSA-N 372.472 4.264 30 1 FIEF COc1ccn2c(C(=O)/C=C/c3ccc(Cl)cc3)cc(C(=O)O)c2c1 653829500 NBUSOTWHAKLNLD-QPJJXVBHSA-N 355.777 4.196 30 1 FIEF C=C1[C@@H](OC(C)=O)CCC(C)=CC[C@]2(C)C(=O)C[C@@H](C(=C)C)[C@H]2C[C@H]1O 2356800141 PSJORKOLZDNZNV-MOFJNDHNSA-N 360.494 4.143 30 1 FIEF CCCCCCCCCCCCCCC[C@@H](O)CC(=O)NCC(=O)O 2356848271 PDEJWCOMIACOMR-GOSISDBHSA-N 357.535 4.420 30 1 FIEF N#C[C@H](c1nc2ccccc2s1)c1nc(Cl)ncc1Br 1861448 IGQADIBKPMFHOW-ZETCQYMHSA-N 365.643 4.158 30 1 FIEF CC[C@@H]1/C(=N/NC(N)=S)C[C@@H](c2ccccc2)O[C@H]1c1ccccc1 71296499 PHSPAHRSZYTRHN-QSAMBFGESA-N 353.491 4.105 30 1 FIEF COc1cc(NC(=O)/C=C/C(=O)c2ccc(C(C)C)cc2)cc(OC)c1 95592389 MIWVNAATEQFITF-MDZDMXLPSA-N 353.418 4.205 30 1 FIEF N#Cc1cccnc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224554389 HONQMRDZAYDHJQ-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(C#N)c3[nH]1)[C@H]1CC=C[C@H]21 587277128 PLXTZCHQQJQIOA-AVYPCKFXSA-N 371.400 4.478 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 587966976 ZXWHDUDBIHJMSR-VOTSOKGWSA-N 366.730 4.181 30 1 FIEF O=c1c2ccccc2oc2cc(OC[C@@H]3CO3)cc(OCc3ccccc3)c12 1772615412 ZJWQVSHDPGSJFQ-QGZVFWFLSA-N 374.392 4.303 30 1 FIEF CCCCCCCCN=c1nc(O)n(Cc2ccc([N+](=O)[O-])cc2)cc1C 1857560256 XSLWLUSAZUSEMO-UHFFFAOYSA-N 372.469 4.115 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](N4CC4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 263591146 FNKWWXZAIWNFFS-GXYAOEHPSA-N 355.522 4.018 30 3 FIEF Cc1cc(O)cc(-c2c(-c3ccnc(-c4cccnc4)c3)cnn2CC#N)c1 45290774 GNSPDULAWGGKAY-UHFFFAOYSA-N 367.412 4.212 30 1 FIEF CNc1nc(SCc2nc3ccccc3[nH]2)nc(-c2ccccc2)c1C#N 49583072 CJCPBDCMMJICGG-UHFFFAOYSA-N 372.457 4.226 30 1 FIEF COC(=O)C(C)(C)[C@@H](c1ccc(Nc2ccc(C#N)cc2)cc1)n1ccnc1 95559176 FWYKDSDFSZVULP-HXUWFJFHSA-N 374.444 4.287 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(Cl)c([N+](=O)[O-])c1 587903358 CXUVUDAUJPUXKP-UHFFFAOYSA-N 366.156 4.008 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(C)C)CC2)cc1 587908216 WHPUUSNYTDXQGR-UHFFFAOYSA-N 368.908 4.279 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 263591413 HGPYPOGDCXQMFV-QIWMHOQSSA-N 364.913 4.405 30 3 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3(C)CC3)cc2)cc1 113411028 VSZBVYFZIKPLQB-SFHVURJKSA-N 361.485 4.332 30 1 FIEF CCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1 66073903 ZISGLPZPXXKGCW-UHFFFAOYSA-N 353.513 4.242 30 1 FIEF N#Cc1cccc(Nc2cc3cc(NC(=O)N4CCCC4)ccc3nc2O)c1 299834629 BRZWCURSKFUARD-UHFFFAOYSA-N 373.416 4.183 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cccnc2)(C(F)(F)F)O1 5933487 OXQJMVDTEDZLCW-OAHLLOKOSA-N 352.699 4.106 30 1 FIEF C[C@@H]1CC(C)(C)NC(=S)N1CC/C(O)=N/c1nc2ccccc2s1 3654834 VVFFOQIKOWUJRZ-LLVKDONJSA-N 362.524 4.022 30 1 FIEF N#Cc1ccc(-c2cncc(OC[C@@H](N)Cc3c[nH]c4ccccc34)c2)cc1 14957453 SEGBNHRBOUFPMU-FQEVSTJZSA-N 368.440 4.050 30 1 FIEF c1ccc2sc(NCCc3ccc(/N=C4\NCCS4)cc3)nc2c1 49419316 FTGKJTDOICYFTN-UHFFFAOYSA-N 354.504 4.275 30 1 FIEF CC(C)C[C@H]1C2=C(Oc3cc(O)cc(O)c31)C(C)(C)C(=O)C(C)(C)C2=O 207021310 ICTMPJOEQXISBB-GFCCVEGCSA-N 358.434 4.078 30 1 FIEF N#Cc1cc2nc(-c3ccc4c(c3)NC(=O)CS4)[nH]c2cc1C(F)(F)F 587042097 AALHTLSVRKMPNM-UHFFFAOYSA-N 374.347 4.165 30 1 FIEF COC1=CC(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527042 ULMPQZOUVLUGPI-HSZRJFAPSA-N 360.409 4.153 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)nc1Cl 587902697 MJQXNUQQSNQMOJ-UHFFFAOYSA-N 372.049 4.142 30 1 FIEF C=C=C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@H]12 2356306157 FTSIEZFCVAYBNU-RYFAJOAYSA-N 372.461 4.371 30 1 FIEF CC(=O)OC[C@]1(O)C[C@H](C(C)=CCC=C(C)C)C[C@@H]1[C@@H]1C(=O)C=C[C@H]1C 2356468350 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BELJXBUHMMFZFD-YRISNDGFSA-N 372.424 4.327 30 1 FIEF CCCCCCCCc1ccc(-c2noc([C@@H]3C=CCN3C(=N)N)n2)cc1 299853197 HEXSJIGZZJYLBB-SFHVURJKSA-N 367.497 4.446 30 1 FIEF N#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587557899 PTPPRYMQQHRVIB-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF Cc1cc(C)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587892927 GVQFOCXAWFDFNZ-UHFFFAOYSA-N 364.247 4.460 30 1 FIEF CCOC(=O)CSc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919763 VQFRHGOCLRPPHI-UHFFFAOYSA-N 360.862 4.404 30 1 FIEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1cc(F)cc(F)c1 1772571610 NIDQVGMQJYGJEB-UHFFFAOYSA-N 362.335 4.460 30 1 FIEF C=CCN1C(=O)[C@@]2(CC(C)=C[C@@H](COc3ccccc3)O2)c2ccccc21 36381992 TYUIURKAGWBLBW-WMZHIEFXSA-N 361.441 4.229 30 1 FIEF N#CC[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339530 SBJZZYOOTSXSNC-PZJWPPBQSA-N 351.377 4.343 30 1 FIEF C#CCOc1ccc(-c2nc3c(F)c(F)c(Br)cc3[nH]2)cc1 587562979 AOGUEKHWZVTIST-UHFFFAOYSA-N 363.161 4.283 30 1 FIEF COCCOc1cc(Cl)ccc1C#Cc1cc(Cl)ccc1OC 587900222 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364.426 4.319 30 1 FIEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2[C@@H]1O 2356717650 URXBIEAAUGXNIJ-VSKRKVRLSA-N 360.494 4.407 30 1 FIEF N#Cc1ccc2[nH]c(CN3CCN(c4ccc(Cl)cc4)CC3)cc2c1 13835354 WOELKTNFFNSJSS-UHFFFAOYSA-N 350.853 4.015 30 1 FIEF C=CCN1C[C@@H]2c3[nH]c4ccccc4c3C[C@H]1CN2Cc1ccc(OC)cc1 40953319 YXNBXEUSILNDFN-FDDCHVKYSA-N 373.500 4.146 30 1 FIEF Oc1ccc(/C=N/Nc2nc3ccccc3nc2Cc2ccccc2)cc1 64548431 CCHUBZZZUSEZDY-HZHRSRAPSA-N 354.413 4.372 30 1 FIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 261077242 BBPIYWKWDHEGML-WVOKUIEDSA-N 354.490 4.306 30 1 FIEF Brc1cncc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586900639 CPLJVOOWSRZBEB-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Cl)cc([N+](=O)[O-])c3F)nc2c1 587138895 APVUOMWVMMJWFV-UHFFFAOYSA-N 351.124 4.456 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(C#N)c2)N1 587721943 XCBHCRUEMIIEDD-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)N(C)OC)c1 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4.431 30 1 FIEF N#Cc1cnc(C(=O)[C@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1 71316244 MGLKICUYHKUUSH-SFHVURJKSA-N 358.397 4.113 30 1 FIEF N#CC[C@@]1(c2ccsc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616733 GFHRZASJUYECOP-PXNSSMCTSA-N 363.394 4.224 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587734780 TVCCXDZJRNVPPU-QEPDGOKGSA-N 351.263 4.133 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C#N)c2ccccc2)N1 587735269 VIRAKKOKTKWKAJ-MZKGEVEHSA-N 359.242 4.471 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccsc1Cl 587897148 VWFBKIFBWSFZNT-UHFFFAOYSA-N 358.677 4.419 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(Br)c1 587899959 IABCAKLRPWDZOY-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF CCOC(=O)c1oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1N 587907431 MTEODJNFYSSCGD-UHFFFAOYSA-N 369.804 4.254 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(O)c(C(=O)O)sc2c1 587921328 ZSERLJDTLRKFSB-UHFFFAOYSA-N 358.802 4.367 30 1 FIEF CC#CCCCCCCCc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1 587957200 SIXDFMRNSFPEAX-UHFFFAOYSA-N 364.493 4.225 30 1 FIEF C[C@H](C/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1O 5920521 SABXNBVSLNUCNK-GXGJLDPDSA-N 351.233 4.331 30 1 FIEF CCCCC/C=C\C/C=C\C/C=C\C[C@H]1O[C@@H]1CCCC(=O)NCCO 27646003 RTDIKSCKKJORSI-MSHHQSRVSA-N 363.542 4.452 30 1 FIEF CCCCCC/C=C1/C[C@](CO)(COC(=O)[C@@H](CC)CCCC)OC1=O 42834142 OPTBYOCIOURYNC-VEDPZOSTSA-N 368.514 4.321 30 1 FIEF O=S(=O)(c1ccccc1)[C@@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccccc1 95798558 ABRJTMVFFYMIMY-XUOLYXIISA-N 363.438 4.010 30 1 FIEF C[C@@H]1C[C@@H]1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334343 IAERFMGLIVESPB-YZESWHLOSA-N 351.377 4.199 30 1 FIEF COc1cc(C)ccc1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587564265 PZBUPHZXHDCJTM-UHFFFAOYSA-N 361.323 4.349 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)c(F)c2)N1 587725315 PDSXRTKOEDNQFV-XYZCENFISA-N 363.205 4.223 30 1 FIEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894773 ZNZMRTOOJGPPIF-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(=S)N(C)C)c(F)c1 587916585 OLUULXREKLOXAT-UHFFFAOYSA-N 363.841 4.113 30 1 FIEF COc1ccc([C@H](c2ccccc2)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1 587936942 NDHBQAISOBPCOE-QFIPXVFZSA-N 364.408 4.495 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@]12C=CC(=O)C=C2c1ccc(C)cc1 1857612154 PIWZJPAYTAXLJT-HSZRJFAPSA-N 356.425 4.235 30 1 FIEF O=C(C=C1N[C@H]2CCCC[C@@H]2NC1=CC(=O)c1ccccc1)c1ccccc1 2356316822 RRRCNKSFZNYVIJ-PMACEKPBSA-N 372.468 4.024 30 1 FIEF C[C@@]12CC3(SCCS3)C3=C(CCCC3=O)N1CCc1ccccc12 2107581 DAILSGQYKNVYKT-IBGZPJMESA-N 357.544 4.347 30 1 FIEF biogenic Cn1c(-c2cc(NC(=O)CC#N)ccc2Cl)nc2cc(Cl)ccc21 29229712 PVMRDNHGFUXQGK-UHFFFAOYSA-N 359.216 4.399 30 1 FIEF COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1 34513720 SXCNUJCWUYAUNK-KQQUZDAGSA-N 354.402 4.017 30 1 FIEF COc1ccc2[nH]c(-c3ccccc3)c/c(=N\N=C\c3ccncc3)c2c1 45202055 HEWQAKFGGGUESR-BUVRLJJBSA-N 354.413 4.173 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(OCc2ccccc2C)n1 72183922 OMKZMWNTAZXGDW-RCKSERRISA-N 353.466 4.286 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3ccco3)cc2)cc1 169706301 GQUOJXDUZSSMCT-SFHVURJKSA-N 373.452 4.326 30 1 FIEF Cc1cccc([C@@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587732323 LDNKIDCHYBHZFF-KZULUSFZSA-N 359.242 4.198 30 1 FIEF COc1ccc(C[C@@H](C)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1OC 587925172 CBQFMDBZIHNPFG-LLVKDONJSA-N 355.825 4.451 30 1 FIEF C=CCOc1ccc(OCC=C)n1[C@@H](COc1cc(F)cc(F)c1)N=O 587944280 DHPIOKSOFQAYBA-INIZCTEOSA-N 364.348 4.240 30 1 FIEF N#Cc1ccc(-n2cc(-c3cccc(F)c3F)nn2)cc1C(F)(F)F 1772580600 RACOWOMFQPCYTN-UHFFFAOYSA-N 350.250 4.103 30 1 FIEF C=C(C)n1c(=O)n(C(=O)CCCCCC)c2cc(Br)cnc21 1857760691 JWNOAPRMXXWSTK-UHFFFAOYSA-N 366.259 4.062 30 1 FIEF CCCCCCC(=O)NCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 95594574 IZYQBJQLAFZHAY-UHFFFAOYSA-N 371.477 4.381 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccccc1)O2 587392904 XEQDYVJQNXYHCY-HXUWFJFHSA-N 372.428 4.061 30 1 FIEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccnc2)c1 169717992 CIBHDCLUMSTNJH-FXAWDEMLSA-N 374.469 4.122 30 1 FIEF CCOc1cc(NCc2cc3cc(Cl)ccc3nc2O)ccc1C#N 1857564907 RCJGFHDCHPKEJC-UHFFFAOYSA-N 353.809 4.476 30 1 FIEF COc1ccc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc1OC 1857775306 ZMUGODSIXCRBHY-OTYYAQKOSA-N 366.413 4.335 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@]2(C)C2=C1C(=O)C(C(C)C)=C(O)C2=O 5501004 XDBVTCDGDQLEKG-SOHPYSCWSA-N 374.477 4.071 30 1 FIEF biogenic,in-vitro Cc1csc2c1-n1cccc1/C2=N/OCCCN(C)Cc1ccccc1 101321036 LDIYRDXQPDSEFR-QOCHGBHMSA-N 365.502 4.452 30 1 FIEF C=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\COC(C)=O)CC[C@@H]1O)CC[C@]2(C)O 238779655 GJIRORGIXAOOPP-HMJBALJOSA-N 364.526 4.161 30 1 FIEF Cc1ccoc1[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732308 KXJXGRYAZXLOHR-APPDUMDISA-N 363.230 4.181 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cccc(C#N)c32)N1 587738724 CCOSELZARHRJIK-NSPYISDASA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(COC2CCOCC2)cc1 587905829 JZXYEQYBKXUMIV-UHFFFAOYSA-N 356.849 4.444 30 1 FIEF C(=N/c1nnc2c3ccccc3[nH]c(=Nc3ccccc3)n12)\c1ccccc1 1911572477 RMVROODLPDYJDB-HZHRSRAPSA-N 364.412 4.194 30 1 FIEF O=C(/C=C/c1cccc(-c2ccccc2)c1)C(=O)NCCc1ccccc1 1911575940 SLLJIOAKGLRQOP-CCEZHUSRSA-N 355.437 4.295 30 1 FIEF CS(=O)(=O)c1ccc(-c2sc(CC#N)nc2-c2ccc(F)cc2)cc1 3814558 WYEGNTCQPRBFDR-UHFFFAOYSA-N 372.446 4.086 30 1 FIEF CCC[C@@]12CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27898996 AWZWWCQUVBMKCJ-QGZVFWFLSA-N 355.217 4.156 30 1 FIEF COCCc1ccc(Oc2nc(Nc3ccc(C#N)cc3)ncc2C)cc1 96928902 OJFZUDWDDREWII-UHFFFAOYSA-N 360.417 4.382 30 1 FIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2 137888821 WWQRFGGUJLZJAY-ZFIQOTGKSA-N 367.876 4.434 30 1 FIEF N#Cc1ccc2c(C(=O)COc3ccc(OC(F)(F)F)cc3)coc2c1 587277629 BIUBSHATIOVXNI-UHFFFAOYSA-N 361.275 4.465 30 1 FIEF C[C@]1([C@@H](C#N)c2nc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587528426 ZLTJVWGVEAYEBG-GAJHUEQPSA-N 371.440 4.473 30 1 FIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587882528 DZBGVBKYSBTYNI-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(-c2cc(=N)[nH][nH]2)c1 587901930 ALOSVORBGZUPEL-UHFFFAOYSA-N 358.228 4.204 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1O[C@H](C(=O)O)C(C)C 587902635 JFOBTMWIAOUNNZ-IBGZPJMESA-N 358.821 4.236 30 1 FIEF O=C1c2ccccc2N(Cc2cccc(F)c2)[C@H](c2ccccc2O)N1O 2382238865 MLFXKSSFRYVJBT-FQEVSTJZSA-N 364.376 4.082 30 1 FIEF C=C(C)[C@H]1Cc2c(c(C)c(O)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437089 OUBVQJFEUNRWQK-SCLBCKFNSA-N 368.429 4.013 30 1 FIEF biogenic CC(C)(O)/N=C(\O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@H]3CC[C@@]12C 96077895 LVMYOUOJYSDZSC-YZXHGCEVSA-N 374.525 4.425 30 1 FIEF in-man C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 118933052 RNGDEOLZMRZQRM-PPXZIYOYSA-N 350.458 4.002 30 1 FIEF C=C(C)[C@H]1/C=C\[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](OC(C)=O)/C2=C/[C@@H](C)C(=O)C1 197398034 XSEUJTRCOWEKGS-CLLQDBIISA-N 358.478 4.063 30 1 FIEF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@H](C=O)C1 586990739 GFGIVQIDQCPFNG-LBPRGKRZSA-N 357.409 4.407 30 1 FIEF CC(C)Oc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br 587188263 PJFUHSFZXQEIFF-UHFFFAOYSA-N 372.222 4.357 30 1 FIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3ccc(C#N)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587275809 GSPAAEUEINJWGD-SXGZJXTBSA-N 371.400 4.478 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCCC2)N1 587730557 FVMSVROHSNTAIQ-DIFFPNOSSA-N 351.263 4.422 30 1 FIEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587798289 ZQBARLLHWBIFTM-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF Cc1nccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1O 963189389 CQQCUBCNPNDSJA-FGZHOGPDSA-N 355.441 4.308 30 1 FIEF COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c2c1C=CC(C)(C)O2 2356706736 RPGWAGOTDRYEAD-UHFFFAOYSA-N 352.386 4.187 30 1 FIEF Cc1ccc2oc(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)cc2c1 28100301 MINFGOFRDRNBNZ-UHFFFAOYSA-N 364.810 4.109 30 1 FIEF CN(C)OC(=O)/C=C1/CCC[C@H](/C=C/[C@@H](O)CCCCc2ccccc2)C1 36189822 GROGAXYRPIVKQC-CHHPSAKHSA-N 371.521 4.453 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2)N1 587732433 LOELXDKFIJWGAJ-ZMZPIMSZSA-N 359.242 4.258 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)O)c1Br 587901617 KREOFDYUSAVXFQ-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF N#Cc1ccc2ncc([C@@H]3NCCc4cc(-c5ccccc5)ccc43)n2c1 962663014 DKFCAXIHKWQJBN-HSZRJFAPSA-N 350.425 4.108 30 1 FIEF CC(C)c1nn(C)c2c1[C@](c1ccccc1)([C@H](C#N)c1ccccc1)NCC2 962917094 KTGJTXQLMAPHRD-YKSBVNFPSA-N 370.500 4.240 30 1 FIEF Cc1cccc2[nH]cc(-c3csc(/N=C(\N)NCc4ccccc4)n3)c12 27633995 LCVNOCZVJFVJPO-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 78749542 OPADDDNEXIUOCI-BQIFQVOGSA-N 372.505 4.265 30 1 FIEF COc1cc(C(=O)/C=C\Nc2cnc3ccccc3c2)cc(OC)c1OC 84688581 UJIWQRQBTISFOE-HJWRWDBZSA-N 364.401 4.069 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[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 253635066 RNGDEOLZMRZQRM-AJOKDPHRSA-N 350.458 4.002 30 1 FIEF C[C@H](C#N)[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587703914 HNJASHIRHYRMLI-OTPXZMOZSA-N 365.168 4.040 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2ccco2)N1 587736070 YOPZXSPECVRJIN-APPDUMDISA-N 363.230 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)c2ccncc2)c1C 587908153 MQQAHATUNVDKTD-UHFFFAOYSA-N 362.816 4.078 30 1 FIEF COc1ccc(Cl)cc1C#CC1=CN2Cc3ccccc3C(=N)N=C2C=C1 587912152 BRPUFDSBKNCXQJ-UHFFFAOYSA-N 373.843 4.393 30 1 FIEF Cc1nnc2n1-c1sc(C#CC3CC3)c(Cc3ccccc3)c1COC2 1857553146 HZJLRZLTYAMWGF-UHFFFAOYSA-N 361.470 4.020 30 1 FIEF CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(F)cc2)C[C@H]1c1ccccc1 40937206 NPJMHDSJMKQRLZ-ICSRJNTNSA-N 353.393 4.057 30 1 FIEF Oc1c(/C=N/c2cccc(C(F)(F)F)c2)cnn1-c1cccc(Cl)n1 101700337 AVYMZRNDLWRWME-ODCIPOBUSA-N 366.730 4.396 30 1 FIEF N#Cc1cc2cnc(Nc3ccc(Cl)cc3)nc2n(C2CCCC2)c1=O 103271565 UVTCCKWFKJKJLT-UHFFFAOYSA-N 365.824 4.175 30 1 FIEF C=CCc1cccc2[nH]c(-c3ccc(NS(=O)(=O)C(C)C)cc3)nc12 586951072 SEAIGLUUYOEGOU-UHFFFAOYSA-N 355.463 4.109 30 1 FIEF CCOC(=O)c1[nH]c2cc(Cl)c(F)cc2c1C(=O)c1ccc(C#N)cc1 587629956 ARLCJQDNOHSPOL-UHFFFAOYSA-N 370.767 4.240 30 1 FIEF C#CCOc1cccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587789478 CXKIJEYLWAOJSL-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF CCOc1cc(-c2cccc(F)c2)nn1-c1oc(C(C)(C)C)nc1C#N 587871585 KLPXCRTXAOEYBV-UHFFFAOYSA-N 354.385 4.234 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)c(O)c1 587903981 XQZBQNIARSOFAH-UHFFFAOYSA-N 358.821 4.409 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2oc(C(OC)OC)cc2c1 587910138 LRCSEOPBJFKZHC-UHFFFAOYSA-N 357.793 4.181 30 1 FIEF O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1c(O)cc(O)cc1O 1772577489 DCSUYOIYDKRKIC-DHZHZOJOSA-N 362.381 4.279 30 1 FIEF C=C1C[C@H]2[C@@](C)(CO)C(=O)CC[C@]2(C)c2c(O)cc(C(C)C)c(OC)c21 40412995 PLLKUDFOXSVBSQ-URZJWIJPSA-N 358.478 4.177 30 1 FIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@H]5COC[C@]43C5)[C@H]1CC[C@@H]2OC1CC1 299808574 VAEMUJTUEPUFST-NGPCEWQUSA-N 356.506 4.302 30 1 FIEF C#CCC1(c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)CCCCC1 586877854 SHAXWMUHUYZQBW-UHFFFAOYSA-N 362.227 4.459 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)cc1F 587893867 IABJUEVQVLTEMV-UHFFFAOYSA-N 368.210 4.176 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1[N+](=O)[O-] 587899389 AHNXLYAPXJQRKF-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF CC1=C(C(=O)Nc2ccccc2C)[C@@H](CC(C)C)C2=C(CCCC2=O)N1 1857568874 WANKUDAVLWNZIU-MRXNPFEDSA-N 352.478 4.480 30 1 FIEF CC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(Cl)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857623471 HGPYPOGDCXQMFV-NGQZPJGOSA-N 364.913 4.405 30 1 FIEF C=C1CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)O 2356793335 HFIHOCZJYYDDMZ-UQMNPMOSSA-N 364.526 4.015 30 1 FIEF C=CC[C@@H]1NCCC2=C1[C@@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 1860450 VNCRYOJGFHUMDP-UNMCSNQZSA-N 365.498 4.215 30 1 FIEF O/N=C/c1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1O 28564106 DRGQCGZEPBBEIZ-YDZHTSKRSA-N 356.385 4.319 30 1 FIEF O=C1c2ccc(C#Cc3ccc(Cl)cc3)nc2CCN1C1CCCC1 71332091 GLULGXMHQKVTOE-UHFFFAOYSA-N 350.849 4.076 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@@H]4C(C)(C)CCC[C@]43O2)C1=O 85886625 NIFWUEKSTXQEMM-TXEWCOSVSA-N 358.478 4.344 30 1 FIEF biogenic C=CCn1nc(-c2ccc(C#N)cc2)c2c3cc(OC)c(OC)cc3ncc21 169704836 RZGWVBZGNYWIGM-UHFFFAOYSA-N 370.412 4.326 30 1 FIEF N#Cc1ccc2c(C(=O)c3cccc(I)c3)coc2c1 587277628 BIIDDUVKZYRAEK-UHFFFAOYSA-N 373.149 4.140 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CCCC=O)(Cc1ccc(F)cc1)O2 587383341 AYFFOKGLCRVMFB-NRFANRHFSA-N 355.409 4.032 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccccc3[C@@H]2C#N)N1 587738599 BRTNPWPMRAVWAK-XNPNBVRTSA-N 371.253 4.181 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2cccnc2)N1 587775542 ROBKCLKEHRQQIZ-SGTLLEGYSA-N 374.257 4.065 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C=O)c1O 587899674 HHRBEMCAIZXLLC-UHFFFAOYSA-N 365.610 4.029 30 1 FIEF COC(=O)c1nc(Cl)c(C#Cc2cc(Cl)ccc2OC)cc1Cl 587903808 ZRXUJWZQGSWIDE-UHFFFAOYSA-N 370.619 4.237 30 1 FIEF CC=CC=CC=CC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@]2(C)CCCC(C)(C)[C@H]12 2356540823 ALVYBTWHEPTWPX-MBWHEUGSSA-N 372.505 4.309 30 1 FIEF COc1ccccc1NN=C1N=C(c2ccccc2)C(c2ccccc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r 224565601 GBLZMTKCMWRDCN-SKMLPLDFSA-N 361.279 4.365 30 1 FIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(OC)cccc21 473107412 IUJHNRICCGENQC-BMRADRMJSA-N 370.493 4.221 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OCC(C)C)cc(C(=O)O)c1 587904485 NRXMPULDTGONRT-UHFFFAOYSA-N 358.821 4.481 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1O[C@@H](C(=O)O)C(C)C 587902636 JFOBTMWIAOUNNZ-LJQANCHMSA-N 358.821 4.236 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)sc1C(=O)O 587918866 LVAWTQYGAFCAQU-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(C#N)ccc32)N1 587743837 YCCOKBLWYPAKSZ-NSPYISDASA-N 371.253 4.184 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccccn2)(C(F)(F)F)O1 5940578 UNHDJMPLTLYTTJ-HNNXBMFYSA-N 352.699 4.106 30 1 FIEF CCC/N=C(\O)c1ccc2c(c1)N(Cc1cccc(C)c1)C(=O)CS2 3638452 FQDKXCGWQZFWDO-UHFFFAOYSA-N 354.475 4.349 30 1 FIEF C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1 1857639322 JSLYSBVDVNJMLV-UHFFFAOYSA-N 361.441 4.006 30 1 FIEF CCN(CC)CCOc1ccccc1/C=C1\COc2ccccc2C1=O 1857774451 MPWARVYCEIXBNF-OBGWFSINSA-N 351.446 4.066 30 1 FIEF C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1 84672576 NREVBIQYDIDHPZ-UHFFFAOYSA-N 359.433 4.374 30 1 FIEF CCO[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 299829643 KUYNHHWSCLHZPH-ABLGNCNOSA-N 374.437 4.064 30 1 FIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@H](COCC)C3=O 473129133 GGLKAAQUOZUMSR-WMPVMQJRSA-N 362.510 4.482 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587081385 ZXWOVUUKMCNEBR-AWEZNQCLSA-N 370.243 4.465 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(OC)cc1)CC2=O 587469317 NDYPRPRFLXFSEF-NRFANRHFSA-N 351.402 4.128 30 1 FIEF C=C1[C@H](O)C[C@H]2[C@](C)(CCC[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CCO 2356520830 ATCZBWGXHBXQTF-AHJNKEMKSA-N 364.526 4.018 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@@H](OC(C)=O)C(C)=CC[C@@H]12 2356558265 RMBPSPOHCQUDAH-RHFRXIPYSA-N 374.477 4.030 30 1 FIEF C=CCNc1nc(C)c(-c2ccnc(Nc3cccc([N+](=O)[O-])c3)n2)s1 13559875 QHFPQUQWXGDVKK-UHFFFAOYSA-N 368.422 4.158 30 1 FIEF C[S@](=O)c1cccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)c1 28455333 XUDXFFFVNPPXMD-RUZDIDTESA-N 374.575 4.297 30 1 FIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1cccn1-c1ccccc1 200842016 GVBQDQCPBQOQRG-UHFFFAOYSA-N 369.380 4.210 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824435 WRGPQUKZTCJGJR-BBATYDOGSA-N 366.274 4.263 30 1 FIEF CCc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875346 SJXAVJDLAWPSFS-UHFFFAOYSA-N 360.284 4.461 30 1 FIEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884113 FXPKYECNJTXINK-UHFFFAOYSA-N 374.267 4.297 30 1 FIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897709 QCPINIVODCBUDM-UHFFFAOYSA-N 352.286 4.328 30 1 FIEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@H](C)O 1857566884 MRJCRGWDVYJGIC-ITFULEHNSA-N 374.521 4.059 30 1 FIEF N#Cc1ccc(Oc2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)nc1 1857572353 RFIRSUSKFILHLA-UHFFFAOYSA-N 372.363 4.026 30 1 FIEF N#Cc1cc(NC(=O)c2cccnc2)ccc1OCc1ccc(Cl)cc1 1857633682 XWYZRTAXLVEUNI-UHFFFAOYSA-N 363.804 4.438 30 1 FIEF C=C1CCCC(C)(C)[C@H]1CCC(C)=CC(=O)NC(=N)NC(=O)C=C(C)C 2356417626 HINVIOJVCPFUJR-KRWDZBQOSA-N 359.514 4.229 30 1 FIEF O=C(/C=C/c1ccccc1)CC(=O)CCC(=O)Nc1ccc(Cl)cc1 5315151 GCSDREAXVFBJOE-IZZDOVSWSA-N 355.821 4.300 30 1 FIEF C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)CC)c1ccnc2ccccc12 6663712 HXIOQHAJPMQTTN-VPZAWKCMSA-N 350.462 4.126 30 1 FIEF CCCCCCCCCCCC#Cc1ccc([C@@H](O)[C@@H](N)CO)s1 36079867 LGYYKDKWEJDRLP-ICSRJNTNSA-N 351.556 4.374 30 1 FIEF CCCCCC[C@H](C)C(=O)/C=C1\C(C(=O)OC)=C2C=C(C)OC=C2[C@]1(C)O 40829482 AZRKTTNHSKOLMR-JVEVTSHPSA-N 374.477 4.141 30 1 FIEF 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]1CC[C@@]21CCC(=O)O1 253699352 IIBBPMXKNCZEIK-GEEOLVQLSA-N 350.458 4.002 30 1 FIEF N#CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572574 WAQOHINVJRSHHY-UGKGYDQZSA-N 357.365 4.163 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(Br)ncc2c1 587913401 SSVOSIMQWWRSRQ-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF Cc1nc(NC(=O)c2ccc(F)cc2)sc1C(=O)/C=C/c1ccco1 1857547314 YJLZUFOCYSCFHH-CMDGGOBGSA-N 356.378 4.332 30 1 FIEF Cc1ccsc1C(=O)NC1=C/C(=C2\Nc3ccccc3S2)C(=O)C=C1 103917820 OREGLHWVLLRXKH-UYRXBGFRSA-N 366.467 4.239 30 3 FIEF C=CC[C@H](CNC(=O)OCc1ccccc1)OC(=O)OCc1ccccc1 5852872 QVNKJQCFLRMXGV-LJQANCHMSA-N 369.417 4.211 30 1 FIEF CC1(C)CC(=O)C(/C=N/c2cc(C(=O)c3ccccc3)ccc2N)=C(O)C1 13572078 XEIKDIQNKKWJJO-ZMOGYAJESA-N 362.429 4.403 30 1 FIEF O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCC1 71333702 SATFZFCGZXSJAC-UHFFFAOYSA-N 350.849 4.076 30 1 FIEF O=C1c2ccc(C#Cc3ccccc3Cl)nc2CCN1C1CCCCC1 71340521 DAIGYVORYSPSKC-UHFFFAOYSA-N 364.876 4.466 30 1 FIEF C[C@@]1(c2ccc(C#N)o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336112 LNUZKPBQQOSURC-CTNGQTDRSA-N 363.344 4.270 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c(C)[nH]c4ccccc14)[C@@H](C2)C3=O 587438601 OVEKBNGBKKYPMP-KSFYIVLOSA-N 358.397 4.042 30 1 FIEF CCCCNC(=O)c1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916783 ROELLMNMCKJKLY-UHFFFAOYSA-N 359.828 4.417 30 1 FIEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)[nH]c3ccccc23)CC[C@@H]1N 66263042 IVOIFDJRKPCUJE-XUEUYAKLSA-N 360.457 4.055 30 1 FIEF O=c1oc2ccccc2cc1-c1csc(N/N=C\c2cccc(O)c2)n1 72114428 CMJSPLAUNOLMBG-JMIUGGIZSA-N 363.398 4.068 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@H]4C(C)(C)CCC[C@]43O2)C1=O 85886628 NIFWUEKSTXQEMM-HINPNIDDSA-N 358.478 4.344 30 1 FIEF biogenic C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(OC(F)(F)C(F)F)cc1 103199060 AVWVYDMWNHVKBN-ZWNOBZJWSA-N 360.351 4.286 30 1 FIEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1C 587909440 WGXLCYRHXFKCHY-UHFFFAOYSA-N 367.832 4.417 30 1 FIEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@@H]1OC(C)=O 49110861 CDRWIAOABOJFQY-CZIVXSDSSA-N 362.510 4.031 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ncccc3C#N)cc1)O2 587394476 VYRHBGMCUJLWJI-FQEVSTJZSA-N 371.396 4.343 30 1 FIEF N#CC[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612188 KVXSGHMEYZYZLY-FXAWDEMLSA-N 363.394 4.224 30 1 FIEF CC1=C[C@@]2(CC(C)(C)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587817732 APAUEHUDWAUGJL-VOJFVSQTSA-N 366.274 4.263 30 1 FIEF COc1ccc(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1OC 587927093 OBMBVLQTXLRBNP-UHFFFAOYSA-N 361.323 4.061 30 1 FIEF CCCCCCCCCCOc1cc(C(=O)NC[C@@H](C)O)ccc1OC 1857644217 WJULAKFSOLODDM-QGZVFWFLSA-N 365.514 4.325 30 1 FIEF C=C(C)C=Cc1c(OC)c2c(c(CCC(=O)O)c1OC)OC(C)(C)C=C2 2356463561 DSIKSJZZYCHEKA-UHFFFAOYSA-N 358.434 4.495 30 1 FIEF COC(=O)[C@H]1[C@@H](c2ccc(C#CCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 13491012 UQXSYPCRCBWDAJ-KEZOAJOQSA-N 373.496 4.020 30 1 FIEF COC(=O)Nc1nc2cc(Sc3c[nH]c4ccc(C#N)cc34)ccc2[nH]1 299831349 YQXZGLJZHDPJMF-UHFFFAOYSA-N 363.402 4.245 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C)C(=O)O)c(Cl)c1 587902454 VODKDLZTSSLLTF-LLVKDONJSA-N 365.212 4.254 30 1 FIEF COC(=O)c1cc2c(OC)ccc(C#Cc3cc(Cl)ccc3OC)c2[nH]1 587911210 ALTRKKQUJILODT-UHFFFAOYSA-N 369.804 4.025 30 1 FIEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@@H](OC(=O)C(C)=CC)C(C)(C)[C@@H]13 2356781421 BDSWFNVYPZVFAO-JIYIWYIASA-N 374.477 4.106 30 1 FIEF O=C1C=CC(=C2S/C(=N/c3ccccc3)NN2c2ccc(F)cc2)C=C1 15936227 GBJZCVDNPYKYMQ-UHFFFAOYSA-N 363.417 4.478 30 3 FIEF CC(C)(C)NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1 49047458 ADOJZMMSYUTJST-UHFFFAOYSA-N 362.399 4.355 30 1 FIEF O=C(Nc1ccccc1F)C(Br)(C(F)(F)F)C(F)(F)F 68574720 VFDBLJPTEVTUJU-UHFFFAOYSA-N 368.046 4.023 30 1 FIEF biogenic CN(C)CCNc1cc(-c2cccc(F)c2)c(C#N)c2nc3ccccc3n12 72108617 XPVZXNQCEFTVEK-UHFFFAOYSA-N 373.435 4.139 30 1 FIEF COC(=O)c1ccccc1/N=C/CC(=O)c1ccc(Br)cc1 100297852 KCDVOXZUUPLUDB-YBFXNURJSA-N 360.207 4.211 30 1 FIEF C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)CC=C(C(C)=O)C[C@@H]12)OC(C)=O 238740965 YGEUWLOZGLFPDL-YFNVTMOMSA-N 362.510 4.367 30 1 FIEF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 586882120 KGGGSLMSYMCTOH-UHFFFAOYSA-N 351.793 4.017 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3ccc(Br)cc3F)[nH]c12 587143166 YUKYVPUAWYFURO-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(Br)c2[nH]1 587192167 WBYCRNHZDUSWHA-VIFPVBQESA-N 360.186 4.476 30 1 FIEF CCn1c(C)nc2cc(C(=O)O)cc(C#Cc3cc(Cl)ccc3OC)c21 587911902 WXARBVUHEWNORD-UHFFFAOYSA-N 368.820 4.125 30 1 FIEF Fc1ccc(/C=N/O[C@@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1 27301336 GAVMQDYZFUKOSJ-GWANWOLASA-N 363.314 4.232 30 1 FIEF Cc1cc(C#N)cc(C)c1Nc1ncc(F)c(Nc2ccc(C#N)cc2)n1 149541021 KCDJLXVOCMOQRW-UHFFFAOYSA-N 358.380 4.463 30 1 FIEF Cc1c[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888324 GKEYGOPDHBLSSH-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(OC)cc1Cl 587900094 HDEJUQDBNONAIZ-UHFFFAOYSA-N 352.173 4.319 30 1 FIEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3cccc(F)c3)cc2)[C@H]1C 1772657369 MSZVMHNZTHTFIH-XMCHAPAWSA-N 351.425 4.292 30 1 FIEF CCCO[C@H]1C(=O)Nc2ccc(Cl)cc2[C@@]1(C#CC1CC1)C(F)(F)F 6380680 HHVMOEKHPAJLEC-DOTOQJQBSA-N 371.786 4.301 30 1 FIEF CC1=C2CCc3cc(C(=O)Oc4ccc(F)cc4)ccc3N2CCC1=O 28337670 FALGKTJUEOJLQJ-UHFFFAOYSA-N 351.377 4.044 30 1 FIEF Cc1ccc2[nH]c(-c3ccccc3)c(-c3[nH]c(=S)[nH]c(=O)c3C#N)c2c1 103297084 KLSLEKBAYIJSGM-UHFFFAOYSA-N 358.426 4.428 30 1 FIEF CC/N=c1\c(N/C(O)=N/c2cc(C)cc(C)c2)c(O)oc2ccccc12 103668076 SWJUNESAWXOWPQ-FXBPSFAMSA-N 351.406 4.333 30 1 FIEF N#CC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572571 WAQOHINVJRSHHY-DENIHFKCSA-N 357.365 4.163 30 1 FIEF CCOC(=O)CCC1=C(n2ccc3ccccc32)c2ccccc2C(=O)C1=O 29565523 WXJAHEBMMMFTQL-UHFFFAOYSA-N 373.408 4.009 30 1 FIEF C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@@H](C#N)c1ccc(F)cc1 142435180 AOAMTGMFLQPFOF-BMIGLBTASA-N 367.207 4.281 30 1 FIEF CC(=O)OC[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@H](C)O 299808250 MRJCRGWDVYJGIC-IXRIEKTLSA-N 374.521 4.059 30 1 FIEF COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586916655 NEPSCKVFVGRLHC-VLIAUNLRSA-N 365.820 4.304 30 1 FIEF C=C(C)Cn1nc(C)c([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1C 587475338 MKRLRGIPFJKVNL-IBGZPJMESA-N 354.450 4.441 30 1 FIEF Cc1[nH]c2cc([N+](=O)[O-])ccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587645172 KAVZWGLGESXWJO-UHFFFAOYSA-N 372.196 4.400 30 1 FIEF CC(C)n1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1 653698597 GMXVUACKHBTUKY-UHFFFAOYSA-N 363.502 4.490 30 1 FIEF O[C@H](CNc1ccc(-c2ccccc2)cc1)CON=C(C1CC1)C1CC1 11422306 HEULEACPNLSMRD-OAQYLSRUSA-N 350.462 4.319 30 1 FIEF CCCCCCCC/C=C1/C[C@@](CO)(COC(=O)c2ccccc2)OC1=O 34800445 GSIJHAPSLLZVLP-PZNLSKEWSA-N 374.477 4.198 30 1 FIEF CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@H]2CC[C@H](C)[C@H]3C1=O 59110598 WDOBQQCCJAKODE-UPMQHEDOSA-N 358.478 4.246 30 1 FIEF O/N=C(\NCc1ccccc1)c1ccc(Oc2ccc(Cl)cc2)nc1 72180184 NDHVZGKAFBEYFY-UHFFFAOYSA-N 353.809 4.453 30 1 FIEF C=C(C)[C@H]1C[C@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@H](C)CC)=C3O 102328229 TZUMPSGMPXZTHQ-MMRHXZNISA-N 358.478 4.200 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)N(C)CC)cc2)cc1 113410617 MSVIKMOEFYIGIS-GOSISDBHSA-N 364.489 4.077 30 1 FIEF CCCCc1cc(=O)oc2cc(OCc3nc4cccc(C#N)c4[nH]3)ccc12 586918223 KFCHCLIYJCHTMS-UHFFFAOYSA-N 373.412 4.463 30 1 FIEF N#Cc1ncc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)s1 587022766 XSXNIJVFVQPNKV-UHFFFAOYSA-N 373.157 4.339 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@]1(C#N)Cc1ccc(F)cc1)O2 587386477 ZGXIJRAGRDTBMB-FCHUYYIVSA-N 364.420 4.357 30 1 FIEF CCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]21C 2356644291 AJAMXPWEAPICIM-SUNAAWNWSA-N 354.490 4.171 30 1 FIEF CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(OC)cc3)C2)c1 36382265 OVMCYDABNNNRID-GOSISDBHSA-N 350.414 4.402 30 3 FIEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCCCC1 40915707 JCHOKOIEWCHBSZ-ZHACJKMWSA-N 351.446 4.283 30 1 FIEF CC1=CC2=C[C@H](C)C[C@@]23O[C@]2(CC(C)(C)[C@@H](OC(C)C)[C@@H]2C1=O)[C@@H](C)C3=O 96924352 QPIPVEWIYRDOGK-KHNTZIBASA-N 372.505 4.034 30 1 FIEF C=C1CC[C@@H]([C@@]2(C)CC[C@@H](C(C)(C)OC(C)=O)O2)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 145311947 UAKWEDLSNRMIPK-OOKONMTESA-N 362.510 4.175 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)s2)N1 587847627 LUBPRNPCQQLZJN-VXJOIVPMSA-N 351.244 4.145 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccccc2c1 587888103 GFYNDCXIIPPUPK-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(S)c1 587895177 BGIOPOHBKAECOR-UHFFFAOYSA-N 364.297 4.301 30 1 FIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(CC)c1N 587903669 MDZCBLQOUTVXED-UHFFFAOYSA-N 357.837 4.070 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c2ncccc12 587911363 QMFGCCGMQZVAOL-UHFFFAOYSA-N 350.805 4.255 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1NC(=O)C(F)(F)F 587912091 AOFMCCOHELUXKT-UHFFFAOYSA-N 371.717 4.388 30 1 FIEF C#CCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[n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c1cccnc1Oc1ccc(Nc2ccccn2)cc1 148309587 SOZOLRQEVFWUBN-UHFFFAOYSA-N 360.417 4.318 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@H](C#N)[C@@H]1C1CCCCC1 169687755 WWEZMUJJKJJYRV-SJORKVTESA-N 352.434 4.305 30 1 FIEF Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 586886267 FMKVTUHUCWBUBX-GTNSWQLSSA-N 370.250 4.343 30 1 FIEF COc1ccc([C@]2([C@@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587510102 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4.257 30 1 FIEF CCN(CCC#N)c1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587387629 QRNCBYMJHBIYCS-NRFANRHFSA-N 363.461 4.332 30 1 FIEF COc1cc2c3c(c1)O[C@@H]([C@H](C#N)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587424256 YMXBLQKEDGOMRQ-XEKQOVJPSA-N 374.223 4.425 30 1 FIEF Cc1ccnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12 587090357 SDXSBTBXYMGLCU-UHFFFAOYSA-N 351.172 4.191 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1N[C@H]1CCCC[C@H]1O 587902802 PNWUBPFJMVNXKR-VQTJNVASSA-N 355.865 4.464 30 1 FIEF CC[C@@H](C#N)[C@@]1(c2ccncc2)c2ccsc2CCN1Cc1cccnc1 962999332 QOCPAZXZEGYTRG-PGRDOPGGSA-N 374.513 4.390 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@H]3O[C@@]32C1 169290430 JRCRFBRVIWOWLF-YZCOGAHISA-N 374.521 4.297 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2cncs2)(C(F)(F)F)O1 6567439 VKTGTLCCZHSYAW-CYBMUJFWSA-N 358.728 4.168 30 1 FIEF CO/C1=C/C(=O)CCc2cc(c(OC)cc2OC)-c2cc(ccc2O)CC1 15252571 TVECIMNPKYWAPR-SFQUDFHCSA-N 368.429 4.055 30 1 FIEF COc1ccc2[nH]c(-c3ccccc3)c/c(=N\N=C/c3ccncc3)c2c1 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C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=CC2=C(O1)C(=O)C[C@@H](OC)C2=O 238776969 PYCYHXOWRSIFIV-KCHGYLQPSA-N 358.478 4.305 30 1 FIEF CCOC(=O)[C@@H](C)Oc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905002 GJLQJSADRAPXFA-CQSZACIVSA-N 358.821 4.079 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)O2 587386534 ZGXIJRAGRDTBMB-YADHBBJMSA-N 364.420 4.357 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C#N)c2ccccc2)N1 587729206 BWYYBPHAKTVPQE-CDNVCLAFSA-N 359.242 4.471 30 1 FIEF O=C1C=Cc2ccccc2[C@@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962721941 XZLLJVNTWDOSOM-OPAMFIHVSA-N 365.473 4.029 30 1 FIEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(O)ccc21 169344600 LWJRQBDWEWDWMI-GXHLCREISA-N 365.385 4.174 30 1 FIEF CC(C)N1CCN=C1/N=C(/Nc1ccc(Cl)c(Cl)c1)NC(C)(C)C 72118753 GNLCLZXVKNQSHF-UHFFFAOYSA-N 370.328 4.229 30 1 FIEF O=C(/C(=C/c1ccccc1O)C(=O)C(F)(F)F)c1ccc(Cl)cc1 84618614 LXLKZFQUMRLIRI-LCYFTJDESA-N 354.711 4.443 30 1 FIEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1[N+](=O)[O-] 103167629 YUVCYSHQERPJNB-OAQYLSRUSA-N 359.385 4.098 30 1 FIEF N#Cc1c(Cl)cccc1NS(=O)(=O)c1ccccc1C(F)(F)F 584596525 QHIZRBOHUPXDAF-UHFFFAOYSA-N 360.744 4.031 30 1 FIEF N#Cc1cc(Br)c2[nH]c([C@@H]3Cc4cc(F)ccc4O3)nc2c1 587174376 OWLUIWOCISDAMW-AWEZNQCLSA-N 358.170 4.012 30 1 FIEF COc1ccccc1-c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C#N 587623332 QDIZMHJBTDIHKW-UHFFFAOYSA-N 367.206 4.354 30 1 FIEF COc1ccc(Cl)cc1C#C/C(Br)=C/Br 587899204 WPAOMKCQDRVWHA-CLFYSBASSA-N 350.437 4.331 30 1 FIEF COc1ccc(-c2ccc(-c3nc4cccc(C#N)c4[nH]3)c(O)c2)cc1OC 587927203 OZGWKDUOQGBYMO-UHFFFAOYSA-N 371.396 4.491 30 1 FIEF C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 653885981 QDOQJZXXRWRYCF-CCEZHUSRSA-N 364.404 4.243 30 1 FIEF N#Cc1ccc(Nc2nc(O)nc(Cc3c(Cl)cccc3Cl)n2)cc1 5932836 XPTRGYGGPQDECG-UHFFFAOYSA-N 372.215 4.090 30 1 FIEF CCCOc1ccc(C#Cc2ccc([C@H](C)CNC(=O)N(C)C)cc2)cc1 113242025 ZVBOSOZZDMHLPO-GOSISDBHSA-N 364.489 4.250 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)C[C@H]2C=O)N1 587824504 XEENDIHWCVTXJT-SUFBMKPHSA-N 368.290 4.343 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)NC1CCCC1 587901766 RFFMCHPNVKXVOH-UHFFFAOYSA-N 353.849 4.421 30 1 FIEF COc1ccc(OC)c(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1 1772641868 DGNMAGFBMDIEDD-LPYMAVHISA-N 369.852 4.436 30 1 FIEF CCCCCCCC[C@@H]1[C@@H]2Cc3c(O)cc(C(=O)O)c4c3[C@@H]2[C@@H]1C(=O)C4 2356418184 BVFQMUASGNWWME-YVACJMOASA-N 356.462 4.468 30 1 FIEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@]12O 2356481926 BATOXKDEPPPOBQ-WBLPJHHHSA-N 367.489 4.083 30 1 FIEF O=S(=O)(O)c1cc(O)c(/N=C/c2ccccc2Cl)c2ccccc12 98082543 GQQSUTZMLCTASP-VXLYETTFSA-N 361.806 4.196 30 1 FIEF Cc1ccc(Oc2cccc(-c3cnc(O)c(C#N)c3[S@](C)=O)c2)cc1 2382225401 MMTCOOUQTAFDML-SANMLTNESA-N 364.426 4.164 30 1 FIEF C#C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347912 BOKFLQWQTDYMRR-JEWAVWJGSA-N 350.389 4.452 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(NC(=O)OC(C)(C)C)c1 587908530 ZLSSJSVNJVABRK-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF Cc1cc(C#N)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587728764 BHFPYTOZCYWVQC-VOJFVSQTSA-N 359.242 4.392 30 1 FIEF N#C[C@H](c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567199 BZWXZWBZQJNFCY-WVBUVRCRSA-N 357.365 4.030 30 1 FIEF C=C(C)CCc1c(O)cc(OC)c(C(=O)/C=C/c2ccc(O)cc2)c1O 1642676499 HXVNCEUYZGJDGH-YRNVUSSQSA-N 354.402 4.217 30 1 FIEF Cc1nc(C)c(/C=C2\COC/C(=C\c3ccccc3Cl)C2=O)nc1C 1772643370 QYNSGQKWVZIOLZ-GONBZBRSSA-N 354.837 4.122 30 1 FIEF CCCCCCCCCCCCC/C=C1/C(=O)O[C@@H](CO)[C@@H]1OC(C)=O 34800294 TWUWFRLZDWDJLT-MSLZVHJSSA-N 368.514 4.463 30 1 FIEF N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccccc1C(F)(F)F 95585313 NBLUJUNPMMVVKI-UHFFFAOYSA-N 370.334 4.195 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccc(F)cc1 103202892 SZMGJCASASWCDS-SJZQNLTHSA-N 372.436 4.295 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2C#N)cc1 142341407 HZBDOFDXVVJBBG-QGZVFWFLSA-N 358.485 4.323 30 1 FIEF CC(C)[C@@H](C)c1cc2c(N/N=C/c3nc([C@@H](C)N)cs3)ncnc2s1 474608468 MDKJRBHORJLFLZ-OFJUPXPDSA-N 374.539 4.373 30 1 FIEF COC(=O)C1CC(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)C1 587906710 PKXRTQCKBHZLDM-UHFFFAOYSA-N 354.833 4.415 30 1 FIEF C=CCOc1ccc(OCC=C)n1[C@H](COc1cc(F)cc(F)c1)N=O 587944281 DHPIOKSOFQAYBA-MRXNPFEDSA-N 364.348 4.240 30 1 FIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O 606577023 MNEJUZVNGNCLJU-ALLJEULLSA-N 374.477 4.071 30 1 FIEF biogenic CCc1csc(N2[C@@H](C#N)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)n1 95897723 OJTGKSLRGSSVTQ-SLFFLAALSA-N 365.502 4.130 30 1 FIEF C#CC[S@](=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 299807307 WBFVEAIDIZELDZ-ZXPPVIPUSA-N 358.547 4.269 30 1 FIEF C=C(C)[C@@H](C)c1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O 299858796 GYSJOGJFFAWATO-PIGZYNQJSA-N 370.401 4.198 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2C#N)N1 587732790 MTAUHIRYBDHOOE-BBATYDOGSA-N 359.242 4.258 30 1 FIEF CC(C)(C)OC(=O)N1CC[C@@H](c2nc(-c3ccc(C#N)cc3)cs2)C1 587921544 DCQCKSTYADYZJG-OAHLLOKOSA-N 355.463 4.406 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc(C)c2C(=O)O)cc1 587906519 IZZBNEQLFSMWCQ-UHFFFAOYSA-N 367.788 4.410 30 1 FIEF N#Cc1cc(F)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569974 TVYLKFAJMQERGH-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc(Cl)c1O 587911593 LIXIJCQMKILVFT-UHFFFAOYSA-N 373.033 4.265 30 1 FIEF CCC[C@H](C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569863 MYYSJNIVKAXCFB-HLLQZAQXSA-N 351.402 4.442 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587819068 GLBAYVZDVXMNDD-BBATYDOGSA-N 366.274 4.263 30 1 FIEF CCCN1[C@H](c2c(F)cc(C#N)cc2[N+](=O)[O-])c2ccccc2C[C@H]1C 963228137 KTBVNBTUZSCEBA-XCLFUZPHSA-N 353.397 4.352 30 1 FIEF Cc1ccc(NC(=O)c2c(N=Cc3ccco3)c(C#N)c3n2CCC3)cc1 1772627431 OANOKOHKVWNYFI-UHFFFAOYSA-N 358.401 4.210 30 1 FIEF COC(=O)C1=C(C(F)(F)F)N=C(C)[C@@H](C#N)[C@@H]1c1ccc(F)cc1Cl 169724061 QCOBTAGFAUBYAO-PWSUYJOCSA-N 374.721 4.166 30 1 FIEF C=C(C)[C@@H]1Cc2c(c(C)c(O)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437081 OUBVQJFEUNRWQK-ACJLOTCBSA-N 368.429 4.013 30 1 FIEF biogenic COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)(C)CCC[C@@]21C=O 14620345 HQAUIUZXOVTQKQ-ASSNKEHSSA-N 360.450 4.079 30 1 FIEF biogenic C=CC(C)(C)c1cc(O)c(O)c2c(=O)c3cc4ccoc4c(O)c3oc12 14718265 VSBRZDVIDWVOEU-UHFFFAOYSA-N 352.342 4.273 30 1 FIEF biogenic CCCOc1cc(C#N)c2c3c([nH]c2c1C)[C@@](CCC)(CC(=O)O)OCC3 71411334 SLORGXLMFFLNAV-OAQYLSRUSA-N 370.449 4.180 30 1 FIEF CC1(C)OC(=O)C(/C=N\Nc2c(Cl)cc(Cl)cc2Cl)=C(O)O1 102849701 XQKXOIGEQDHWSO-ZWSORDCHSA-N 365.600 4.124 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc([N+](=O)[O-])c1)CC2=O 587473322 RTJZHAJXPMGQEL-HXUWFJFHSA-N 366.373 4.027 30 1 FIEF CC(C)=CC[C@@H]1O[C@@H]1[C@@H](C)C(=O)Oc1c2ccoc2cc2oc(=O)ccc12 2356622511 HNYIYHULGLPHKE-XFHNUULXSA-N 368.385 4.204 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=C(Cl)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 61887803 HGPYPOGDCXQMFV-PTRGSJEPSA-N 364.913 4.405 30 3 FIEF C=CCc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)O2 2356284319 WXMBHKUHLKFVCT-RBZFPXEDSA-N 356.418 4.342 30 1 FIEF CSc1ccccc1C#C/C=C\C#Cc1ccccc1N1CCCC1=O 45351568 AGWLYCRMGHXGFZ-IHWYPQMZSA-N 357.478 4.495 30 1 FIEF C=CCOc1cc2c(cc1OC)[C@H](C)[C@@H](c1cc(OC)c3c(c1)OCO3)O2 238778400 YMSMXICTYNQJKX-YUNKPMOVSA-N 370.401 4.235 30 1 FIEF biogenic,in-vitro Cc1nccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1O 963189391 CQQCUBCNPNDSJA-YADHBBJMSA-N 355.441 4.308 30 1 FIEF Cc1cccc(C)c1/N=C(\O)[C@@H](/N=C(\O)c1cnccn1)c1ccccc1 20108315 LVNINOKUSOJJNY-IBGZPJMESA-N 360.417 4.428 30 1 FIEF Cc1cc(Br)ccc1/N=N/[C@@H]1C(=O)ON=C1c1ccccc1 102943192 MOCJTSKVZMZMJA-MJWGMMHASA-N 358.195 4.171 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 118933974 QIDUACWPQSEWSX-PPXZIYOYSA-N 352.474 4.226 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@H]2CO)cc1 253983046 UIOXIHUCXIOCPQ-MZYLBHOOSA-N 362.469 4.099 30 1 FIEF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 261094236 FBRSRKWFLZVSLF-BYABPQESSA-N 366.501 4.472 30 1 FIEF C=C1C[C@@H](O)C=C(C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12 299807089 LKDFPVGNFJBDEC-ABKPCNQWSA-N 362.510 4.380 30 1 FIEF C#Cc1ccc(F)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587716200 JFBIGWWOXNPDIQ-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF Cc1cccc(F)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893231 ODDGTTDMIHYBEY-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF COC1=CC(=O)C2=C(C[C@@]3(C)[C@H]4[C@H](CCC(C)(C)[C@@H]4CC[C@H]3C)O2)C1=O 2356662400 OQAZSLTZYLHADY-UAEGTEGVSA-N 358.478 4.200 30 1 FIEF S=C(NCCc1ccccc1)N/N=C\c1cccc(Cl)c1Cl 33408155 NVKXIZWESDLKAV-JAIQZWGSSA-N 352.290 4.034 30 1 FIEF CCC/C(=N/Cc1ccccc1)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O 102730975 WBZVRWMIDKNGRM-OSVNEOKWSA-N 357.450 4.028 30 1 FIEF COc1cc2c3c(c1)OC1(CCC(c4ccc(C#N)cc4)CC1)[C@@H](C2)C3=O 587430080 QWAYDXRHSSCYAL-DWVUQKNYSA-N 359.425 4.411 30 1 FIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1 587881621 TXFGFUQXJFETKH-UHFFFAOYSA-N 361.272 4.024 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(N(C)C)c(C#N)cnc2c1 587908037 ZLIYGHKOULCMDY-UHFFFAOYSA-N 361.832 4.234 30 1 FIEF COC(=O)c1sc2cncc(C#Cc3cc(Cl)ccc3OC)c2c1C 587920993 RNFIGRFODAWRNT-UHFFFAOYSA-N 371.845 4.453 30 1 FIEF CCCCCC[C@H](C)C(=O)C=C1C(C(=O)OC)=C2C=C(C)OC=C2[C@]1(C)O 2356582889 AZRKTTNHSKOLMR-RCDICMHDSA-N 374.477 4.141 30 1 FIEF N#Cc1ccc(NC(=S)/N=C(/N)Cc2c(Cl)cccc2Cl)cc1 18430815 NWKJBFSBEAMDBE-UHFFFAOYSA-N 363.273 4.162 30 1 FIEF in-vivo COC1=CC(=O)C2=C(C[C@]3(C)[C@@H](C)CC[C@@H]4C(C)(C)CCC[C@]43O2)C1=O 85886627 NIFWUEKSTXQEMM-UFOSLMCYSA-N 358.478 4.344 30 1 FIEF COc1c(F)cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1F 587135315 YVAPJRDDMRVPDI-UHFFFAOYSA-N 353.250 4.407 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccccc1)O2 587392903 XEQDYVJQNXYHCY-FQEVSTJZSA-N 372.428 4.061 30 1 FIEF COc1ccc(OCC#N)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1 587507863 UHNKYEPMKYOSFS-NRFANRHFSA-N 363.413 4.183 30 1 FIEF CCN(CC)CCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 1857764003 BTMWXBQNIMYMKU-NBVRZTHBSA-N 351.446 4.066 30 1 FIEF CC(=O)Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1 3952619 XRVOIGOCEXMZCZ-UHFFFAOYSA-N 360.501 4.341 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1 7992564 UIOXIHUCXIOCPQ-MDNUFGMLSA-N 362.469 4.099 30 1 FIEF C=C[C@@]1(C)CC[C@H](/C(=C/C[C@@H](O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 34729480 MGQIOAOGJKBJTP-SXDJSCLZSA-N 364.526 4.183 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)CC3CC3)cc2)cc1 113411039 DHKDQKXLZVVAOP-SFHVURJKSA-N 361.485 4.332 30 1 FIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@]5(C)[C@H]3CC[C@@]21C 169342362 TULCTYRIZUZHIP-DGCUGIJISA-N 357.494 4.209 30 1 FIEF C/C=C\C=C/C=C\C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 208354707 ALVYBTWHEPTWPX-HISRPHGISA-N 372.505 4.309 30 1 FIEF N#CCC[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573516 ZDYCVOWZAOSXED-NQIIRXRSSA-N 361.353 4.146 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(C=O)c(Cl)c2c1 587909358 UHQHYWBSZXEICO-UHFFFAOYSA-N 373.191 4.321 30 1 FIEF C=CCN1CCc2cc(O)c(O)cc2[C@H](c2ccccc2Br)C1 1911572945 HVXPKVBGPVZUOZ-INIZCTEOSA-N 374.278 4.036 30 1 FIEF C=C[C@H](C)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@]21C)OC(C)=O 2356446492 KTEZAHZCOCTCFS-GCSHOIHQSA-N 364.526 4.303 30 1 FIEF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C=O)N(C)C 2356696757 OYLWPOLNGAYAOO-INACUINTSA-N 355.522 4.040 30 1 FIEF N#Cc1ccc2c(c1)[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574516 XEAOSYYKXIVYDG-OFNKIYASSA-N 369.376 4.067 30 1 FIEF CC(C)c1ncsc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587898367 GZBBTTFOMVRVSN-UHFFFAOYSA-N 367.301 4.284 30 1 FIEF COc1cc(NCc2cc3cc(Cl)cc(OC)c3nc2O)ccc1C#N 1857596255 CQVRJZBBBURMFP-UHFFFAOYSA-N 369.808 4.095 30 1 FIEF O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2cccs2)(C(F)(F)F)O1 6567158 IVYSIAURPZMBOQ-AWEZNQCLSA-N 359.275 4.398 30 1 FIEF CCN(CC)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 13825091 PJKYHHVIWZMUCA-QHCPKHFHSA-N 355.522 4.149 30 1 FIEF N#Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c3c(Cl)c[nH]c23)cc1 28233411 QCIZXGDKTMCHMQ-UHFFFAOYSA-N 366.229 4.147 30 1 FIEF COc1cc(-c2ccccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 40414341 USMIUYUTXWJTSL-CQSZACIVSA-N 372.472 4.089 30 1 FIEF C=CCSc1nc([C@H](C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1 40753615 OHQMDACAQDVZLK-GOSISDBHSA-N 361.470 4.419 30 1 FIEF CC(C)COc1cccc(OCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587565441 ANWQLCPKUJKDIX-UHFFFAOYSA-N 356.813 4.097 30 1 FIEF COc1ccc(/C=N\Nc2nc(-c3nc4ccccc4n3C)cs2)cc1 2382256928 HJQPWLHAZVCLRH-JAIQZWGSSA-N 363.446 4.151 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1 7992588 YZLNTXPCAPBKHZ-BKRGMVPQSA-N 362.469 4.099 30 1 FIEF Cc1ccccc1/C=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1 28639437 MDMNCKWKRCKWCE-HAHDFKILSA-N 354.413 4.140 30 1 FIEF COc1ccc([C@@H]2Cc3ccccc3[C@@H](C3=C(O)OCCC3=O)C2)cc1 102238607 CHWGIHPOTZCPCS-APWZRJJASA-N 350.414 4.268 30 1 FIEF Cc1ccccc1N/N=C1\C(=O)Oc2ccc(-c3ccccc3)cc2C1=O 72177641 UKAYAVWQLKQZOA-GFMRDNFCSA-N 356.381 4.232 30 1 FIEF C=C(CCC=C(C)C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](OC)C[C@H]3O 238773644 SCCKTHUJBMVUPS-LJDWRWTJSA-N 360.494 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(Br)c1N 587900568 RHCGDMYIDPHJMR-UHFFFAOYSA-N 350.643 4.402 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)cccc1C(F)(F)F 587914063 VIKJICZKCJQYFJ-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cccc(C#N)c2[nH]1 587190878 PKRYWJYDBUSNKE-SFHVURJKSA-N 362.433 4.391 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c([N+](=O)[O-])c1 587899701 BXZGJNJUXFAJEC-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2cccc(F)c2)N1 587731358 LMNQNQSVBXQTSF-DYZYQPBXSA-N 363.205 4.029 30 1 FIEF N#Cc1cc(Br)c2[nH]c(-c3ccc4c(c3O)CCCC4)nc2c1 586897354 BSVHMNWOVDPHHU-UHFFFAOYSA-N 368.234 4.448 30 1 FIEF C=CCc1cc([C@@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC 963636415 QSHWGFSSTNMEII-WNSKOXEYSA-N 367.489 4.455 30 1 FIEF CC(=O)c1ccc(NC(=O)O/N=C2\CCCC3=C2[C@H]2CCC[C@@H]2N3)cc1 40575705 SPTUVAYEZUTZAM-SJBDXFSSSA-N 353.422 4.004 30 1 FIEF C[C@@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 118932894 FXLVZEFEJCTHMH-FBOVEPKJSA-N 366.501 4.306 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)O2 587383009 UTRSKDRGZNLOES-RHSMWYFYSA-N 360.335 4.237 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)C(F)(F)F)ccc1N 587913222 ZBQYMCGGBYCUNK-UHFFFAOYSA-N 353.727 4.076 30 1 FIEF CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccco2)C2=C(CCCC2=O)N1 1857596500 QKYAQYDPAPUYOC-NRFANRHFSA-N 362.429 4.195 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@@H]3CC[C@@]21C 40492389 XBUYXFCVYBEJCF-AHLBJCFOSA-N 366.501 4.414 30 1 FIEF C[C@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2Oc2c(F)cccc2F)C1 72181925 UDQRXLPUFMECLV-SBFWSOADSA-N 361.392 4.266 30 1 FIEF CCCCCCCCn1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nn1 139793400 FGRMZTDGVYGEEX-JLHYYAGUSA-N 356.426 4.443 30 1 FIEF COc1cc(/C=C/c2nc3cccc(C#N)c3[nH]2)ccc1Br 586977907 VIXLMNPTCGJWEX-SOFGYWHQSA-N 354.207 4.376 30 1 FIEF N#CC[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612190 KVXSGHMEYZYZLY-XLIONFOSSA-N 363.394 4.224 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)c3ccccc32)N1 587832433 YUTGFTAWKICFLM-JEOXALJRSA-N 372.237 4.119 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccccc2n1 587889616 PNLWNZOFUYVDOQ-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF C=CCSc1nnc(NC(=O)Nc2ccc(Br)cc2)s1 1857560920 AWIVUGRLPACBSJ-UHFFFAOYSA-N 371.285 4.223 30 1 FIEF CCC[C@H](C)N1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119884 ZJOZLVFAGKQOBG-BLLLJJGKSA-N 368.399 4.381 30 1 FIEF C=CCN(C)C(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 146812848 HEEDHQUPRLQPHP-UHFFFAOYSA-N 360.417 4.271 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1c(F)cccc1Cl)[C@@H](C2)C3=O 587423925 LLBFKYITUJDZEH-QAJFTPDKSA-N 371.795 4.301 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(O)c1Cl 587877905 KUXZEWUSKNXERQ-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF C=C1[C@@H](NC)CC[C@@]23C[C@]24CCC2=C[C@](O)(CC)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13 1857564988 UAEJJIKTQNTFPW-KVXIHFSQSA-N 369.549 4.168 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1 7992590 YZLNTXPCAPBKHZ-GRHPOLCZSA-N 362.469 4.099 30 1 FIEF NC(N)=NC(=O)c1cc2c(-c3cc(Cl)cc(Cl)c3)cccc2s1 28523913 QJUAIQDNELNRQC-UHFFFAOYSA-N 364.257 4.289 30 1 FIEF Cc1ccc(/C(=N/O)N2CCSCC2)c(Oc2cccc(C(C)C)c2)n1 72180294 XIPKTRCWOQRDRM-QOCHGBHMSA-N 371.506 4.490 30 1 FIEF CC(C)CCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473122385 RTMSQYGAVFMDLF-XBLVEGMJSA-N 362.429 4.331 30 1 FIEF COc1ccc(C=O)c2cc(-c3nc4c(Cl)cc(C#N)cc4[nH]3)oc12 586903658 KRPFDTWYJITISB-UHFFFAOYSA-N 351.749 4.322 30 1 FIEF CCCn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS 653703237 YMIJMMNXCTXJTR-UHFFFAOYSA-N 363.502 4.319 30 1 FIEF N#C[C@H]1C(=O)c2ccccc2[C@@]12NCCc1cc(-c3ccccc3)ccc12 962668923 PDLVLZQXCJMWKY-LADGPHEKSA-N 350.421 4.079 30 1 FIEF C=CCN1C(=O)[C@]2(O[C@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 38142362 RUTZFVNVRSJPBL-BBEGDGIKSA-N 374.278 4.322 30 3 FIEF COC1=C(C)C(=O)c2c(cc3c(c2O)[C@@](C)(CCC=C(C)C)[C@H](C)O3)C1=O 1630727 QAXYHXVBDHVKGC-XMHCIUCPSA-N 370.445 4.477 30 1 FIEF biogenic,in-vitro N#Cc1ccc(OCc2ccsc2)cc1O[C@@H](C(=O)O)c1ccccc1 13558008 AXRWHVQKSIEFTF-LJQANCHMSA-N 365.410 4.403 30 1 FIEF COC(=O)C1=C(C(F)(F)F)N=C(C)[C@H](C#N)[C@H]1c1ccc(F)cc1Cl 169724064 QCOBTAGFAUBYAO-CMPLNLGQSA-N 374.721 4.166 30 1 FIEF N#Cc1ccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586961149 SCPMYWBIHQAHJJ-MHZLTWQESA-N 371.465 4.473 30 1 FIEF N#Cc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cc1C(F)(F)F 587037432 VOVWPVCFYWWUFD-AWEZNQCLSA-N 363.364 4.371 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1cc(C#N)c(Cl)nc1C)CC2=O 587463043 VHPWDMODLITHLV-FQEVSTJZSA-N 370.836 4.454 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2F)N1 587721977 XHCOUSWUVRXRIS-XYZCENFISA-N 363.205 4.223 30 1 FIEF COc1ccc(C(C=O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 1857595639 VUOCJTPJHZVDAZ-UHFFFAOYSA-N 362.425 4.246 30 1 FIEF C=C1CC[C@@H]2[C@H](C(=C)C)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2O[C@]2(C)CC[C@H]1O 2356407413 XPUKBYCPQHTOBB-HKOKXGGJSA-N 362.510 4.175 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 118933975 QIDUACWPQSEWSX-IXFYEEPCSA-N 352.474 4.226 30 1 FIEF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C=O)N(C)C 153034996 OYLWPOLNGAYAOO-ZGSYXIISSA-N 355.522 4.040 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C\F)C(F)(F)F 587892392 GNFKKIUCFGKVLY-CSKARUKUSA-N 354.130 4.071 30 1 FIEF COC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)cc(OC)c2o1 587906952 AIPQAFUDFKOFPT-UHFFFAOYSA-N 370.788 4.290 30 1 FIEF Cc1cc([C@@]2(C=O)c3ccsc3CCN2Cc2ccco2)ccc1F 962704164 JANKZXHBKWQBAR-FQEVSTJZSA-N 355.434 4.289 30 1 FIEF CCN(CC)C(=O)Oc1cccc(C(=O)/C=C/c2ccc(OC)cc2)c1 1772600602 MASIALGCFXIQQB-SDNWHVSQSA-N 353.418 4.432 30 1 FIEF CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1 1857561276 WRCITNDASKWPPJ-OTYYAQKOSA-N 358.363 4.082 30 1 FIEF C=C(C)c1ccc2c(c1)CC[C@H]1[C@](CC(=O)OC)(C(=O)O)CCC[C@]21C 1857771503 MQHMSELRFQFQFA-QIJUGHKUSA-N 356.462 4.358 30 1 FIEF N#Cc1ccc(/C=C2\C[C@@]3(OC(=O)c4ccc(F)cc4)CCCN2C3)cc1 96018766 ARYJYVNTTYLJNS-PZDOZLBDSA-N 362.404 4.134 30 3 FIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cccnc2)(C(F)(F)F)O1 5933493 OXQJMVDTEDZLCW-HNNXBMFYSA-N 352.699 4.106 30 1 FIEF COC[C@@]12CCCC(C)(C)C1=CC(=O)c1c(O)c(C(C)C)c(O)c(O)c12 14725028 ITSITPSPHRMUAC-NRFANRHFSA-N 360.450 4.144 30 1 FIEF biogenic COc1ccc([C@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 58541811 WCBYJNYVHXSNKV-RZUBCFFCSA-N 350.462 4.414 30 1 FIEF CCCCN1C(=O)/C(=C/NCc2ccc(F)cc2)C(=O)c2cccc(C)c21 473096816 BMMNLZBYVOHJAH-XMHGGMMESA-N 366.436 4.137 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)ncc2[nH]1 587227885 BYSFVBPBEGYDQK-UHFFFAOYSA-N 370.419 4.386 30 1 FIEF Cc1cc(C#N)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875556 XMGZQTFDQPZYNE-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF CCCNc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587899743 CZKUTHWQKCJDFW-UHFFFAOYSA-N 374.824 4.487 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cnc(Cl)s2)c1 587920624 KHLGAWSEUHYUAO-UHFFFAOYSA-N 364.257 4.103 30 1 FIEF COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]1(C)CC(=O)c1ccoc1 2356679033 DCCBVOUCNYLYEK-VCUKVLMNSA-N 360.450 4.016 30 1 FIEF CCCC[C@@H]1CCCN(C(C)C)/C1=N/S(=O)(=O)c1ccc(C)cc1 2382232502 VAJINZBRVUOVSI-NHKNDPDJSA-N 350.528 4.393 30 1 FIEF C=C(C)[C@@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C[C@@H]2CCCC[C@@H]21 5601391 YIKFTRCBMFOFHB-IWEFOYFVSA-N 360.366 4.185 30 1 FIEF C=CCOc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 27552291 VNOXZQCYSUDFIK-IZZDOVSWSA-N 354.402 4.173 30 1 FIEF O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1ccc2cc[nH]c2c1 28351664 MOBKYLNKLPBWNV-UHFFFAOYSA-N 369.229 4.168 30 1 FIEF COc1ccc(/C=C/C(=O)/C=C/c2nc3c(C)c(C)ccc3n2C)cc1O 73166989 KKGQXAHCRJZMOH-CPQOCIIQSA-N 362.429 4.200 30 1 FIEF C=N[C@@](C)(CC)c1cc(NC(=O)CCc2ccc(O)c(O)c2)ccc1F 169694352 FMVBFOGEGINAOC-FQEVSTJZSA-N 358.413 4.134 30 1 FIEF N#Cc1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019171 JLCQYRKFFFCQJD-UHFFFAOYSA-N 374.429 4.126 30 1 FIEF CCOC(=O)CCCOc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905080 KHGUAVYAOKZJTB-UHFFFAOYSA-N 372.848 4.471 30 1 FIEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@@H]3CC[C@@]12C)C(=O)O 2356339728 VPELENZNBAVUTK-VXCZRNDOSA-N 356.462 4.265 30 1 FIEF O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(F)cc1 29133101 BTVFBQCKHQGEQX-UHFFFAOYSA-N 368.411 4.178 30 1 FIEF CC(=O)OC[C@]1(O)CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@H]1C(=O)C=C[C@@H]1C 2356540190 OXJCRLPBDYVRRB-QXPVWKFPSA-N 360.494 4.001 30 1 FIEF O/N=C(/c1cccnc1Oc1ccc2c(c1)CCCC2)N1CCCCC1 72175343 KEFWZAROBDVLQZ-ATJXCDBQSA-N 351.450 4.374 30 1 FIEF C#CCOc1ccc(OC)cc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524535 RYBLEDVSEMPDEC-QFIPXVFZSA-N 362.425 4.293 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cccc(C#N)c32)N1 587741038 LNSUSQBNJNZHHB-JEOXALJRSA-N 371.253 4.184 30 1 FIEF COc1cc(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)cc(OC)c1OC 1772645904 WMVVYWDYCXGIKF-GFULKKFKSA-N 363.413 4.489 30 1 FIEF CCN[C@@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl 169350581 VFRFJCDKCCUDIE-LJQANCHMSA-N 363.852 4.444 30 1 FIEF CCOC[C@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370520 FCMQKSBNKZGDCZ-RGIWDCGLSA-N 357.494 4.272 30 1 FIEF Cc1cccc(CCc2cccc(CCC3=C(O)C(=O)C=C(O)C3=O)c2)c1 14951907 KZIRNWJDVDIAKO-UHFFFAOYSA-N 362.425 4.119 30 1 FIEF COc1cc(C(=O)/C=C/C=C/c2ccc(N(C)C)cc2)cc(OC)c1OC 26143949 SVKPPPKCJQZJID-CDJQDVQCSA-N 367.445 4.231 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccc(C)o3)ccn2)cc1 72186397 KJQLBXULXIZTHP-UHFFFAOYSA-N 367.405 4.100 30 1 FIEF C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(OC)cc4)c(=O)c3c2OC)O1 85996814 UACWGZSIRIJDHW-QGZVFWFLSA-N 364.397 4.357 30 1 FIEF biogenic N#Cc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1 140186785 FFELQBPFSNPPHF-UHFFFAOYSA-N 363.424 4.167 30 1 FIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@H]3C[C@@H]12 254142651 FZPXORVKUGLVCP-CUXKYVRBSA-N 374.477 4.032 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#CC(C)(C)O)s1)CC2=O 587493430 HGVJPCPQPGNORK-GOSISDBHSA-N 370.470 4.235 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(F)c1F 587894251 WGZZHGJKNXJQAE-UHFFFAOYSA-N 368.210 4.176 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(CNC2CCOCC2)c1 587904343 JAQCNOSSBZXABY-UHFFFAOYSA-N 355.865 4.017 30 1 FIEF CC(C)c1nn(C)c2c1[C@@](CCCCC#N)(c1cccnc1Cl)NCC2 962913276 CBNXSQRHJMTIRP-HXUWFJFHSA-N 371.916 4.065 30 1 FIEF N#Cc1cccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)n1 963196624 QRCFBEAAOOKGQS-XZOQPEGZSA-N 350.425 4.166 30 1 FIEF C=CC[C@H]1NCCC2=C1[C@@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 1860447 VNCRYOJGFHUMDP-IRLDBZIGSA-N 365.498 4.215 30 1 FIEF C/C(=C\C(=O)[C@H](C)CCC[C@]1(C)OC[C@]2(CC(=O)O)CC[C@H]1O2)C(C)C 27893687 WICYKMBULFVQHU-DUBOEIEESA-N 366.498 4.146 30 1 FIEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC1CCCCC1 40379861 CZKLZCNNKJKXJE-LJQANCHMSA-N 350.480 4.176 30 1 FIEF COc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1 113827584 YYUULUBVWAMGFL-UHFFFAOYSA-N 371.444 4.368 30 1 FIEF O=C1C(Nc2ccc(F)cc2F)=C(N2CCCCC2)C(=O)c2ccccc21 169342033 LMVIEZZHQCWLGM-UHFFFAOYSA-N 368.383 4.153 30 1 FIEF CC[C@H](C)CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C 238743339 WYLKTUHRIYPVEL-CCYWXIHUSA-N 360.450 4.379 30 1 FIEF N#Cc1cc2nc(CCc3cccc([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587269935 JNULFYIITGZTLO-UHFFFAOYSA-N 360.295 4.147 30 1 FIEF CC(C)(C)OC(=O)N1CCC(c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)CC1 587648741 KOBDJKMEHBODFG-UHFFFAOYSA-N 370.409 4.062 30 1 FIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894090 SIXQTLZCZQXGIX-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2C=CC#Cc2ccccc2)cc1 1857623142 YZLNTXPCAPBKHZ-YTFSRNRJSA-N 362.469 4.099 30 1 FIEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356595845 VMORCWYWLVLMDG-SXLOBPIMSA-N 372.461 4.059 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@H](C)CC[C@@H]4[C@H]3[C@@H](CCC4(C)C)O2)C1=O 2356662398 OQAZSLTZYLHADY-LGXFXSQXSA-N 358.478 4.200 30 1 FIEF C#CCN(C(=O)c1cc(COc2ccc(C)c(C)c2)on1)C1CCCCC1 11955845 UKCBLIIOTJTJRN-UHFFFAOYSA-N 366.461 4.279 30 3 FIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2cncs2)(C(F)(F)F)O1 6567413 VKTGTLCCZHSYAW-ZDUSSCGKSA-N 358.728 4.168 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]12 2356554045 POKKLMMGTSYIOG-NCYKPQTJSA-N 374.477 4.078 30 1 FIEF Cc1ccc2nc(OCC[C@@H]3CCCN3C)c(C#Cc3ccccc3)nc2c1 64548345 AMTQJBJFUHRKKU-FQEVSTJZSA-N 371.484 4.201 30 1 FIEF COc1cc(C(=O)/C=C/c2cn(C)c3ccccc23)cc(OC)c1OC 34553626 BYTFEZJRUUYTSD-MDZDMXLPSA-N 351.402 4.100 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H](C)O2 15211335 AJNWVNPCPRBVSI-BLVKFPJESA-N 370.401 4.062 30 1 FIEF biogenic CCCCCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O 143879184 ZEPMOPDHHDRDEK-QGZVFWFLSA-N 354.487 4.377 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1CC#N 587881078 MDXVYOAIFAPIIX-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)c1coc2cc(C#N)ccc12 587277735 DZRGSBXQYPREQM-UHFFFAOYSA-N 367.714 4.365 30 1 FIEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](CC3CCCCC3)CC[C@]12C 13471873 ZVWPWNMZYAXJAE-HTXRUIJHSA-N 364.574 4.468 30 1 FIEF N#Cc1cccc(-c2cccn([C@H](CN3CCCC3)c3ccccc3)c2=O)c1 13436646 YYFHILURMYOOQU-HSZRJFAPSA-N 369.468 4.072 30 1 FIEF C[C@H](Oc1ccc(Oc2cnc3ccc(N=[N+]=[N-])cc3n2)cc1)C(=O)O 29471115 FCCQCOFRQZIUGP-JTQLQIEISA-N 351.322 4.216 30 1 FIEF O=C1C(=O)c2ccccc2C2=C1C[C@H](c1ccc(Br)cc1)O2 169328866 URCCTYFMSUEGHW-OAHLLOKOSA-N 355.187 4.087 30 1 FIEF COc1cc2c3c(c1)O[C@@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587424108 XICPGPXDAAMMIJ-QMTMVMCOSA-N 373.330 4.137 30 1 FIEF CC1=C[C@]2(CC(C)(C)C1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587822505 LBGKUQWUVCUQCQ-BBATYDOGSA-N 366.274 4.263 30 1 FIEF CCOC(=O)c1cnc2cccc(C#Cc3cc(Cl)ccc3OC)c2c1 587911133 JWYYCVKEFNZYQU-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF O=C1C=Cc2c(N3CCN(Cc4ccccc4)CC3)ccc3cccc1c23 1857635908 CCSOBIBJGBEDJW-UHFFFAOYSA-N 354.453 4.372 30 1 FIEF CC[C@@H](C)n1ccnc1/C=C/C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1 1857763389 RRCQTJIFRWJJOI-GOFGQWHPSA-N 370.449 4.176 30 1 FIEF CCCCCC(=O)CC(=Cc1cc(CCC)ncc1C(=O)OC)C(C)=O 2356727245 KVMBIFZQFLOAFI-UHFFFAOYSA-N 359.466 4.333 30 1 FIEF COC1=C(C)C(=O)c2c(cc3c(c2O)[C@](C)(CCC=C(C)C)[C@H](C)O3)C1=O 1630729 QAXYHXVBDHVKGC-WHEQGISXSA-N 370.445 4.477 30 1 FIEF biogenic,in-vitro C#CCOc1cccc2c1C(=O)C=CC21Oc2cccc3cccc(c23)O1 26640722 MQHDGFJRVPHMJG-UHFFFAOYSA-N 354.361 4.229 30 1 FIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492382 CVVOKRNYDOVQPH-IVOIAEMASA-N 366.501 4.414 30 1 FIEF Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 586886248 FMKVTUHUCWBUBX-APPDUMDISA-N 370.250 4.343 30 1 FIEF C#CCOc1ccc([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587482278 NJBXKZWCCAPCAL-QFIPXVFZSA-N 350.414 4.237 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N2CCCC2)c2c(n1)CCCN2 587912903 BELKOKXIKQBNNO-UHFFFAOYSA-N 367.880 4.102 30 1 FIEF CCCCCC[C@@H]1O[C@H](OCCCC)C=C(CN2CCCCC2)C1=O 103168936 WURUGXBUGZVGSE-PMACEKPBSA-N 351.531 4.480 30 1 FIEF CCN(CC)Cc1cccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)c1 40980177 CLEVJBUKZVXDCT-NHDPSOOVSA-N 367.445 4.162 30 1 FIEF Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587572530 PRQWEQGSJOBFIJ-KNQAVFIVSA-N 357.365 4.275 30 1 FIEF COc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC#N)c1 587505574 MUABNGINWTVIDM-OAQYLSRUSA-N 363.413 4.183 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(Br)n2c1 587912034 DEWRIQKUDJTMJO-UHFFFAOYSA-N 361.626 4.159 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(N)cc(F)c(Br)c1F 587914472 BHHIJLZXQIKOON-UHFFFAOYSA-N 372.596 4.371 30 1 FIEF CC(C)[C@@H](C#N)[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959914 QPWCFUJLRFMGPD-NVXWUHKLSA-N 352.400 4.194 30 1 FIEF Oc1ccc(Cl)cc1/C=N/CCC/N=C/c1cc(Cl)ccc1O 18061088 CSSHXAHWKDJYCF-CLVAPQHMSA-N 351.233 4.333 30 1 FIEF COc1ccc(/C=C2/CN(C)/C(=N/c3ccc([N+](=O)[O-])cc3)S2)cc1 1857568267 LTBCKQZIPWEXCC-KWVXIYGFSA-N 355.419 4.311 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@@H](C)O2 15211440 RARCBAGYWDDYQK-XCLFUZPHSA-N 356.418 4.342 30 1 FIEF biogenic Cc1cc2c(cc1C#N)[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1C2 100621337 RNPLDULBGDDYIX-KNQAVFIVSA-N 355.441 4.070 30 1 FIEF Cc1ccc(S(=O)(=O)NN=C2[C@@H](C)C[C@H](C(C)(C)C)C[C@H]2C)cc1 263596093 FGSJBNDKHPRTBI-MUJYYYPQSA-N 350.528 4.358 30 1 FIEF C[C@@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)C=C(c2ccccc2F)NO1 587158548 XMSSCTNZAAMIBF-SFHVURJKSA-N 354.772 4.018 30 1 FIEF N#C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334924 IQKDESRQJJXDJI-XFPJRNFQSA-N 351.377 4.343 30 1 FIEF CC(C)[C@@H](C#N)[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959917 QPWCFUJLRFMGPD-WBVHZDCISA-N 352.400 4.194 30 1 FIEF CCC(CC)COc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1772625081 SAMOFTVKNVUQSB-YDZHTSKRSA-N 373.526 4.141 30 1 FIEF CC1=C[C@H](CC#N)[C@@H](C(C)C)C[C@H]1CC(=O)N(C)CCc1ccccn1 2356319561 NBCSJQTWUHNOER-IRFCIJBXSA-N 353.510 4.241 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(O)c(OC)c(OC)c1)[C@@H](C)O2 15211381 FDQBNARYUHFYAH-CWTRNNRKSA-N 372.417 4.048 30 1 FIEF biogenic O=S(=O)(c1ccccc1)[C@@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccccc1 95798560 ABRJTMVFFYMIMY-KCUWKIALSA-N 363.438 4.010 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccccc1C 103203023 WRINTERSPZHLQY-ZZILADJZSA-N 368.473 4.464 30 1 FIEF COc1ccc([C@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc1 103213396 ALKBUTHAAAIFGW-IBGZPJMESA-N 374.392 4.333 30 1 FIEF C#Cc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602059 INIAGVSIXGGLBQ-NZQKXSOJSA-N 356.377 4.251 30 1 FIEF C=CCOC(=O)Nc1ccc(NCc2cccc(C(F)(F)F)c2)nc1N 1772587672 OPSZQBYYBJVXQW-UHFFFAOYSA-N 366.343 4.029 30 1 FIEF N#Cc1ccc(-n2c(SCCC(=O)O)nc3ncccc32)c2ccccc12 2382249204 MQALTDFBCPJATN-UHFFFAOYSA-N 374.425 4.012 30 1 FIEF CCc1cc(Cl)ccc1/C(O)=N/S(=O)(=O)c1ccc(Cl)cc1 28456163 GMFXLDJYMOMKKL-UHFFFAOYSA-N 358.246 4.249 30 1 FIEF Clc1ccc2c(c1)OC[C@@H](n1ccnc1)/C2=N\OCc1ccccc1 34609211 IKDLFJWJRSCUIS-LLWUOSFCSA-N 353.809 4.091 30 1 FIEF Cc1cccc2cc(/C=N/NC(=S)NC3CCCCC3)c(Cl)nc12 72109991 GIIKOVRYLRWHHN-RGVLZGJSSA-N 360.914 4.327 30 1 FIEF COc1ccc(-c2c(C#N)cnc(N)c2-c2nc3cc(C)c(C)cc3[nH]2)cc1 72179861 UPAXUHDNVVDPIA-UHFFFAOYSA-N 369.428 4.371 30 1 FIEF O/N=C(\NCc1c(F)cccc1F)c1cccnc1Oc1ccc(F)cc1 72186625 TVYFUABOROLLBB-UHFFFAOYSA-N 373.334 4.217 30 1 FIEF CCN(CC)CCN1N=C(c2ccccc2)CC2=C1CC(C)(C)CC2=O 169332566 QIBWACVBWZWDRA-UHFFFAOYSA-N 353.510 4.081 30 1 FIEF FC(F)(F)C(F)(F)c1cc2[nH]c(C=NOCc3ccccc3)nc2cn1 587190474 OLTUEHCSCLIFIA-UHFFFAOYSA-N 370.281 4.163 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(F)c1F 587915640 VFCWETYEJPIREU-UHFFFAOYSA-N 373.580 4.495 30 1 FIEF CCCCCCC[C@]1(c2ncco2)NCCc2ccc(C(=O)N(C)C)cc21 962923705 JNIBKAPROJGWFL-QFIPXVFZSA-N 369.509 4.126 30 1 FIEF C=CCn1nc(C)c([C@@H]2c3cccc(Br)c3CCN2C)c1C 963289265 LFZVGUGDBCEYBY-SFHVURJKSA-N 360.299 4.026 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@@H]12 2356558266 RMBPSPOHCQUDAH-WXOXAHCZSA-N 374.477 4.030 30 1 FIEF CCCCCCCCC/C=C1/C[C@](CO)(COC(=O)CC(C)C)OC1=O 34800436 KFPRCNRSRSFVQT-CNEDASOKSA-N 368.514 4.321 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@H]1[C@@H]1CNC[C@H]21 58534527 IVAYIQFBTMAVPQ-JPJOMYMRSA-N 367.533 4.063 30 1 FIEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccccc3C3=CCCC3)[C@@H]2CO)s1 95867918 IZWJZZBHTIBYBB-SLFFLAALSA-N 365.502 4.130 30 1 FIEF C=C(C)[C@@H](C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2OC)ccc1O 103224722 DVFHHEVJRSKOFC-OQHXTRMZSA-N 354.402 4.388 30 1 FIEF C=C(C)COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587400281 MHTCVMMDPQJHQR-IBGZPJMESA-N 353.418 4.247 30 1 FIEF C#Cc1ccc2c(c1)CC[C@@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587816697 BQDGYATVQHXBRA-FKIZINRSSA-N 370.265 4.294 30 1 FIEF CC1=C[C@@]2(CC(C)(C)C1=O)N[C@H](C)Cc1ccc(F)c(Br)c12 587817733 APAUEHUDWAUGJL-ZMZPIMSZSA-N 366.274 4.263 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)s2)N1 587847141 JIYGUKTYHVEIPX-VXJOIVPMSA-N 351.244 4.145 30 1 FIEF C[C@@H](C#N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879271 AFBWPQKSNWBMDK-AWEZNQCLSA-N 371.267 4.331 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CO)c1 587904565 QGEROJMGZCEESK-UHFFFAOYSA-N 351.627 4.003 30 1 FIEF Cc1ccnc2c1CCN[C@@]2(CCc1ccccc1)c1ccccc1C#N 963084720 GSQIUTYOPLVTMJ-DEOSSOPVSA-N 353.469 4.284 30 1 FIEF CCNCCNc1cc(C2CCCCC2)c(C#N)c2nc3ccccc3n12 1772598676 UWSZIGZUTJKFFQ-UHFFFAOYSA-N 361.493 4.428 30 1 FIEF C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2cccs2)CCC2=C[C@@H]1OC2=O 1857544163 OWKMRLOMNWQWIG-BBWFWOEESA-N 358.459 4.448 30 1 FIEF CC1=NN(c2ccc(Cl)cc2)C(=O)[C@]12C=CC(=O)C=C2c1ccccc1 1857572348 PXSIFCJUXFYFTJ-OAQYLSRUSA-N 362.816 4.271 30 1 FIEF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356709451 FCBHFLRFWJSOTB-QAHQDLQKSA-N 362.485 4.032 30 1 FIEF CC1(C)CC(=O)c2cc(C#N)c(N3CC=C(c4ccccc4)CC3)nc2C1 28967588 AIYWZWORQFMZPU-UHFFFAOYSA-N 357.457 4.402 30 1 FIEF CCC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40392201 GVPSIJGELLNRGZ-FQEVSTJZSA-N 358.459 4.186 30 1 FIEF Cc1ccc(/C(=N/O)N2CCCC2)c(OCc2ccc(C(C)C)cc2)n1 72102246 XBJLNTTXJXDFRH-ATJXCDBQSA-N 353.466 4.324 30 1 FIEF Cc1ccc(/C(=N/O)N2CC=CCC2)c(Oc2cccc3c2CCCC3)n1 72179993 XOTYUPHWLRDWNR-FLFQWRMESA-N 363.461 4.459 30 1 FIEF N#C[C@]12CC(c3ccoc3)(c3ccoc3)[C@@H](c3ccccc31)c1cccc[n+]12 100722164 GFIYDSRZLLDPAP-XZOQPEGZSA-N 365.412 4.263 30 1 FIEF CCC(CC)[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569458 LMFIGJTXYILSBV-NQIIRXRSSA-N 351.402 4.442 30 1 FIEF Cc1cc(C)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877595 PHRPWLZJTRMAAK-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF COc1ccc(/C=C\Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c(OC)c1 587928363 AQFRJMCFQVMVAN-ARJAWSKDSA-N 353.809 4.361 30 1 FIEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc(O)c(C(=O)[C@@H](C)CC)c1O 2356823103 GIZCNPYSHYSSNW-XJKSGUPXSA-N 362.466 4.238 30 1 FIEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@H](OC(C)=O)C1)NC3=O)C2(C)C 2356610299 XUQXKZLEWMASSE-SCTDSRPQSA-N 357.494 4.226 30 1 FIEF C=CCN1C[C@H]2c3[nH]c4ccccc4c3C[C@@H]1CN2Cc1ccc(OC)cc1 40429166 YXNBXEUSILNDFN-JPYJTQIMSA-N 373.500 4.146 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cn1 84711493 JCINJHRTCGNNCU-VMPITWQZSA-N 351.402 4.179 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 299807576 FXLVZEFEJCTHMH-AMFDIGHXSA-N 366.501 4.306 30 1 FIEF COc1ccc(/C=N/Nc2ccc(-c3ccc(Cl)cc3)nn2)c(OC)c1 653799379 RAQWVUGDHGKVPB-CIAFOILYSA-N 368.824 4.260 30 1 FIEF Cc1ccc([C@H](C#N)[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573130 XTHQDEAQFJNIQD-WGGBDISSSA-N 371.392 4.338 30 1 FIEF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587050279 HHPOOXZFKRXFAG-UHFFFAOYSA-N 363.808 4.221 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3ncc(Br)cc3F)nc2c1 587155839 UDAZUKBRWRKERC-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)CC2=O 587473543 XHRFIWUCEFQBBF-HXUWFJFHSA-N 366.373 4.005 30 1 FIEF Cc1cc(C)cc(COC(=O)[C@H](Cc2c[nH]c3ccccc23)[N+](C)(C)C)c1 13736189 QEQMAEXQVGXASS-QFIPXVFZSA-N 365.497 4.145 30 1 FIEF C=C(C/C=C/C=C/Cl)C[C@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C 14585414 PBUCOVRNOZGUGN-MLBHASODSA-N 353.890 4.210 30 1 FIEF C[C@](O)(c1cccc(Cl)c1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310974 XHLPWVLFGZYZQB-IBGZPJMESA-N 350.809 4.001 30 1 FIEF C=C[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1 1857745528 UOVUMXIDHMTOCT-UQJCPLMDSA-N 364.526 4.255 30 1 FIEF C/C(O)=N\c1ccc(-c2cnc3ccc(-c4cccc(CO)c4)nn23)cc1 74385886 HOMFUFOUADJHNE-UHFFFAOYSA-N 358.401 4.164 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc(F)c4)[C@@H]3C[C@H]12 103202889 GGGYXGSLFROMHH-JYGDGKKESA-N 372.436 4.295 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)O2 587386532 ZGXIJRAGRDTBMB-FGZHOGPDSA-N 364.420 4.357 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587729103 UWLQSJNDKSPGRK-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF COc1ccc2c(CC#Cc3cc(Cl)ccc3OC)cc(=O)oc2c1 587900169 MCUNFCGTJYMHBT-UHFFFAOYSA-N 354.789 4.058 30 1 FIEF COc1cc(C#N)c(OC)n1CC[C@H](c1ccc(F)cc1)c1ccco1 587944759 HCQCMZHHVFKKAX-QGZVFWFLSA-N 354.381 4.331 30 1 FIEF C[C@@]12CCC(=O)C=C1CC[C@]21c2ccsc2CCN1Cc1cccnc1 962997940 NAVGNMVDJPODNU-YADHBBJMSA-N 364.514 4.486 30 1 FIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)C[C@@H](O)C[C@@H](C)CCCc1ccoc1 2356451574 KEZAQOTZVVEPGJ-MEGFKASBSA-N 362.466 4.148 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@]12CC(=O)O[C@H]1O2 2356637184 JVRBLQBHZBEWFM-LGYWMIHWSA-N 362.466 4.148 30 1 FIEF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1 254096029 JRCRFBRVIWOWLF-GEBCSYAWSA-N 374.521 4.297 30 3 FIEF Cc1ncccc1Oc1ccc(-c2ccn(CC3CC3)c(=O)c2C#N)cc1 84670281 DBDYSIWJXHLNQQ-UHFFFAOYSA-N 357.413 4.293 30 1 FIEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCCCC4)nc3)cc12 200096653 BOIVMJXJOVNQQN-UHFFFAOYSA-N 368.444 4.031 30 1 FIEF N#Cc1cc(Cl)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1 587155750 QTPWLFCHPZDRGN-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF CCN(CC)CCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 1857650138 QHFXDEZFKBQYBR-KNTRCKAVSA-N 365.473 4.456 30 1 FIEF C=C(CC=CC=CCl)C[C@H](OC(=O)[C@H]1CCC(=O)N1C)C(C)(C)C 2356319234 PBUCOVRNOZGUGN-CVEARBPZSA-N 353.890 4.210 30 1 FIEF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@H](C)[C@]13C 2356442212 SDDRXWBBAHXQBA-SBXQJQFFSA-N 358.434 4.299 30 1 FIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)C[C@H](O)C[C@H](C)CCCc1ccoc1 2356451576 KEZAQOTZVVEPGJ-SKBHOOIQSA-N 362.466 4.148 30 1 FIEF COC1=C/C(=C\C=C2\C=Cc3cccc(O)c3N2)C(Br)=CC1=O 12471031 RANKVXJCZWBANM-IOAOBRTFSA-N 372.218 4.033 30 3 FIEF N#Cc1cc([C@H](O)c2ccc(-n3cccn3)cc2)n2c1ccc1ccccc12 38495095 DVPPLLMQFZWJSE-HSZRJFAPSA-N 364.408 4.232 30 1 FIEF C=C(c1[nH]c2ccccc2c1COC)[C@H]1CCN(C(=O)OC)C/C1=C/C 238759111 WNPGPJRHDMTHIO-STJUIISESA-N 354.450 4.362 30 1 FIEF CCOC(=O)Cc1ccc2nc(C#Cc3ccc(Cl)cc3C)[nH]c2c1 587066750 GYBKHAVKUMXIEL-UHFFFAOYSA-N 352.821 4.030 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(OC)cc1)CC2=O 587469319 NDYPRPRFLXFSEF-OAQYLSRUSA-N 351.402 4.128 30 1 FIEF Cc1cc(Cl)cc2c(C#N)c(-c3ccc(N4CCN(C)CC4)cc3)[nH]c12 587627460 XIMRLEIXTPRKJE-UHFFFAOYSA-N 364.880 4.420 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C(=O)O)cc(C)nc2c1 587907966 YHMUOBLXMZPXOX-UHFFFAOYSA-N 351.789 4.303 30 1 FIEF CCCCCCCCCCNC(=S)NCCc1ccc(O)c(O)c1 1772600866 MXVJDVDSJBAJFJ-UHFFFAOYSA-N 352.544 4.245 30 1 FIEF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCC#N 4213963 QXPBHQZVJQUUNR-UXHICEINSA-N 371.481 4.129 30 1 FIEF C=CC(C)(C)c1cc(O)c2oc3c(O)c4occc4cc3c(=O)c2c1O 14718264 XLKLLCICISEKDT-UHFFFAOYSA-N 352.342 4.273 30 1 FIEF biogenic COc1ccc(/C=N/c2nnc(Cn3c(C)nc4ccccc43)s2)cc1 43079170 YVYLORKGLISOSG-RGVLZGJSSA-N 363.446 4.004 30 1 FIEF CCCCCCCCCCCC[N+](C)(C)CC1=CC(=[N+]([O-])O)C=CC1=O 378063449 CHDFYRKWOGDVIU-UHFFFAOYSA-N 365.538 4.390 30 1 FIEF C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)c(O)c2)c(OC)cc1O 1772653245 BYUMVCYQAXYCLO-BQYQJAHWSA-N 354.402 4.172 30 1 FIEF COC1=C(Nc2cc(C(F)(F)F)ccc2F)C(=O)c2ccccc2C1=O 2382232118 VOQZTUZJKTXNRB-UHFFFAOYSA-N 365.282 4.194 30 1 FIEF CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC)c(Cl)c1Cl)C2 27983234 HQPJLRVKFIVYCB-GOSISDBHSA-N 369.244 4.244 30 1 FIEF C#CCOc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC 45356495 QCPPIWXNTVLCAK-UHFFFAOYSA-N 357.772 4.187 30 1 FIEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)Oc1ccccc1 68573509 WETAFDJYYDREOQ-UHFFFAOYSA-N 355.156 4.201 30 1 FIEF biogenic C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@]5(C)[C@@H]3CC[C@@]21C 253638574 TULCTYRIZUZHIP-HBLSAEDPSA-N 357.494 4.209 30 1 FIEF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@@H](F)C#N)CC2=O 587463470 AZXIWBSQJKZKRD-PZJWPPBQSA-N 353.393 4.376 30 1 FIEF Cc1ccccc1[C@]1(C#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732728 MJPHEQOVXAMCPH-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C(=O)O)C(C)C)cc1 587907288 JBMFFFORXQBXPW-IBGZPJMESA-N 358.821 4.236 30 1 FIEF CCCN1[C@H](C)Cc2ccccc2[C@@]12C(C)=CC(=O)C=C2Br 963239854 JQXKFPPPYLKDKH-AUUYWEPGSA-N 360.295 4.346 30 1 FIEF CC(=O)OC/C(=C\c1ccccc1Br)C(=O)c1ccccc1 103275456 DMRBMEUTJSAAFT-LFIBNONCSA-N 359.219 4.279 30 1 FIEF C=C1CC[C@@H]2CCC3=C(C(=O)[C@H](C3=O)/C(C)=C\[C@@H](OC(C)=O)C1)C2(C)C 136174949 VJHLWHCWWJFDGL-QMXKXRLBSA-N 356.462 4.105 30 1 FIEF CC1=N[C@]2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1 211016675 MAUWSMJVVWTKNC-QFIPXVFZSA-N 358.420 4.075 30 1 FIEF C=CCc1cccc2[nH]c(-c3cccn4c(Br)cnc34)nc12 587006896 DBRKQBQWZWRFSJ-UHFFFAOYSA-N 353.223 4.369 30 1 FIEF CC(=O)O[C@]1(O)CC[C@H](C(C)=CCCC(C)(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@H]1C 2356653477 KXYCAZLSRVJHGO-IWLDQSELSA-N 362.510 4.428 30 1 FIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccccc1O 40877012 FSLXZQGFFJMDRX-PKNBQFBNSA-N 354.402 4.217 30 1 FIEF C=CCn1c(SC/C(=N\O)c2ccccc2)nnc1-c1ccccc1 96924047 KNQIBWYOLVRMMA-OQKWZONESA-N 350.447 4.102 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CCCC2)N1 587730551 FVMSVROHSNTAIQ-APPDUMDISA-N 351.263 4.422 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)NCCC2 587884147 FAHQKVLNHKLDMC-UHFFFAOYSA-N 373.283 4.062 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(NC)=CC(=O)C1=O 2356344000 XOGVJROLMJBXQL-GCPVUHDESA-N 357.494 4.243 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(NC)=CC(=O)C1=O 2356344011 XOGVJROLMJBXQL-YVUMSICPSA-N 357.494 4.243 30 1 FIEF COC1(OC)CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@@]2(C)[C@@H](C(C)=O)CC[C@@H]12 2356786579 AXWFOQMABDNGAW-SOJYOXCPSA-N 374.521 4.323 30 1 FIEF C=CCN(CC=C)C(=O)c1cccc(OC2CCN(CC(C)(C)C)CC2)c1 12057843 BBCZLGHJTHBMKI-UHFFFAOYSA-N 370.537 4.390 30 3 FIEF O=C(OCCN=C1c2ccccc2CCc2ccccc21)c1ccccc1 1643749 MOEQFLOBVBFJHH-UHFFFAOYSA-N 355.437 4.480 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1 113411312 GJZFGFHIMVRFDP-SFHVURJKSA-N 370.452 4.341 30 1 FIEF N#Cc1cc(Br)c2[nH]c(COC/C=C\c3ccccc3)nc2c1 587780764 HTKCXMZFBCKMIO-DAXSKMNVSA-N 368.234 4.427 30 1 FIEF Cc1cc(O)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878194 QRCLNCMSTFLKMS-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF COc1nc(Sc2cccc(Cl)c2)nc(-c2ccc(C#N)cc2)n1 1857558365 VEUSVMIZKUSODM-UHFFFAOYSA-N 354.822 4.223 30 1 FIEF CCn1cnc2c(-c3ccc(F)c(-c4ccc(C#N)cc4OC)c3)cnnc21 1857603042 XIHZZPNLWXOATO-UHFFFAOYSA-N 373.391 4.200 30 1 FIEF C=CC(C)(C)C(=C)C(=O)N(C)c1ccccc1I 1654059 ADZCBKZRJRGWDY-UHFFFAOYSA-N 355.219 4.022 30 1 FIEF CCCn1c(/N=C(\O)C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)nc2ccccc21 18270580 IKQXQSPZBBKREC-XFKLWTPLSA-N 353.466 4.366 30 1 FIEF Cc1cc(C)c2nc(NCCCNC(=O)C3CCCCC3)c(C#N)cc2c1 35313080 UKXSVDHMLMINGV-UHFFFAOYSA-N 364.493 4.222 30 1 FIEF O=C(/C=C(\O)c1ccc(F)c(F)c1)C(F)(F)C(F)(F)C(F)(F)F 101234150 WSOGLRMDSHQGDC-YWEYNIOJSA-N 352.152 4.266 30 1 FIEF C=CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884174 HDYRNGLGPGENEK-UHFFFAOYSA-N 358.268 4.432 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(C(F)(F)F)cn12 587915160 SDBQEFBHFOUHPL-UHFFFAOYSA-N 350.727 4.415 30 1 FIEF O=C1/C(=C/c2ccccc2)Oc2c1c(O)cc1oc3cc(O)c(O)cc3c21 1857751847 VSFISQHURKQUAI-FMQZQXMHSA-N 360.321 4.319 30 1 FIEF C=C(CC=CC=CCl)C[C@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C 2356319235 PBUCOVRNOZGUGN-HOTGVXAUSA-N 353.890 4.210 30 1 FIEF CCc1ccc(-c2c(-c3cnc(C)[nH]3)c(=O)[nH]c3ccc(C#N)cc23)cc1 29126150 CJOKUBRCAVWYRX-UHFFFAOYSA-N 354.413 4.328 30 1 FIEF CC(=O)O[C@H]1/C=C(\C)CC/C=C(\C)C(=O)C[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238750283 CSKGQQSOYCXIQV-JAQKHWMJSA-N 362.510 4.367 30 1 FIEF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(C)O 253907922 UQVKMBXGBQPSIA-XRWAXFQNSA-N 374.521 4.201 30 3 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@]4(C)[C@@H]3C(=O)C[C@@]12C 254096582 XRIBCZBNOYMDRN-INWOFZLFSA-N 358.482 4.425 30 3 FIEF CCCc1c(O)ccc2c1O[C@@H](c1c(F)ccc(C#N)c1N(C)C)CC2=O 587464866 BURGNSWXDUKJHD-GOSISDBHSA-N 368.408 4.128 30 1 FIEF C=CCc1cc([C@@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC 963636410 QSHWGFSSTNMEII-CMJOXMDJSA-N 367.489 4.455 30 1 FIEF CC1=C2CCc3cc(C(=O)Oc4ccccc4F)ccc3N2CCC1=O 28347953 IDCHZLDLKUOWIX-UHFFFAOYSA-N 351.377 4.044 30 1 FIEF O=C1C(Sc2cccc(Cl)c2Cl)=C(Cl)C(=O)c2[nH]ncc21 45286612 IXSYFLFHUVZUIW-UHFFFAOYSA-N 359.621 4.338 30 1 FIEF Cc1ccc(/C(=N/O)NCc2ccccc2)c(OCc2cccc(F)c2)n1 72102910 JMMRTTNQRYGCTM-UHFFFAOYSA-N 365.408 4.034 30 1 FIEF O=C1/C(=C/c2ccc3[nH]ccc3c2)CNC/C1=C\c1ccc2[nH]ccc2c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c1ccc(-n2ncc(C(=O)c3coc4cc(C#N)ccc34)c2C)cc1 587278718 JSFDUDQMOXMUIA-UHFFFAOYSA-N 357.369 4.038 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c[nH]c3cccc(Cl)c13)O2 587378271 BBKGBYLHZWDZCS-FQEVSTJZSA-N 365.820 4.486 30 1 FIEF Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587731949 JPBKUSPOIWFVCR-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF CN1C(=O)C[C@@H]2CN[C@](CC#N)(c3ccc(C(C)(C)C)cc3)c3cccc1c32 963036679 XVTQTFOGKZDMEF-VOIUYBSRSA-N 373.500 4.195 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@H]12 2356554047 POKKLMMGTSYIOG-XRXFAXGQSA-N 374.477 4.078 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@@H](C)C(C)=O)OC(=O)C=C(C)CO 2356806507 VUKPNDVBRSXSFD-ZESCBINXSA-N 352.515 4.471 30 1 FIEF COc1ccc2c(c1C1=COC(C)(C)C1=O)O[C@H](c1ccccc1)CC2=O 14721498 MWZIKFXFEIAQDO-SFHVURJKSA-N 364.397 4.121 30 1 FIEF biogenic CO/C1=C/C(=O)CCc2cc(OC)c(OC)c(c2)Oc2ccc(cc2)CC1 15252554 GWBKGNGQHOXUTD-XMHGGMMESA-N 368.429 4.474 30 1 FIEF O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccccc1Cl 103219944 KDAXFGGCFUMNDU-ZROIWOOFSA-N 359.794 4.140 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C=C(C)C)cc2)cc1 113410815 WEGWBRMWWKAYKF-IBGZPJMESA-N 361.485 4.499 30 1 FIEF C=CCCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354993 PCWSQVKNUOWRNF-RZUBCFFCSA-N 368.404 4.384 30 1 FIEF Cc1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2o1 587888009 AOTUTTXMYVKGOA-UHFFFAOYSA-N 373.239 4.153 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2oc(=O)c(C(C)=O)cc2c1 587909105 QKMIBUYZIYMRLG-UHFFFAOYSA-N 352.773 4.057 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1N 587916071 BUBKXJIIUJNOHQ-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@@H]1C=C[C@H](O)CCc1ccccc1 2356606405 PBMAXTSZSCARIG-HBMCJLEFSA-N 368.473 4.109 30 1 FIEF C[C@@H](NC(=O)[C@H](C#N)C1CC1)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 29342239 SWLAKWKAZNBZBM-YXKFXFPPSA-N 370.399 4.139 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)cc1O 95591545 FANWFUPLXDSKEE-WEVVVXLNSA-N 354.402 4.217 30 1 FIEF N#Cc1ncn(Cc2ccccc2Cl)c1/N=C/c1ccccc1[N+](=O)[O-] 473111460 ZODAWKANXQMFKH-UFFVCSGVSA-N 365.780 4.115 30 1 FIEF CN(C)CC[C@@]1(C2=CCCC2)CC/C(=C\c2ccc3c(c2)OCO3)C1=O 17198868 LKDHOJCJKKZVJH-BRBKRDGESA-N 353.462 4.210 30 1 FIEF COc1cc2c(c(O)c1C(=O)/C=C\c1ccc(O)cc1)C=CC(C)(C)O2 85614538 CVMUWVCGBFJJFI-TWGQIWQCSA-N 352.386 4.187 30 1 FIEF N#Cc1ccc(OCc2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 587191362 TUWUSJFWLFHVSG-UHFFFAOYSA-N 351.369 4.110 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C#N)c2ccccc2)N1 587729220 BWYYBPHAKTVPQE-VZSAFFHGSA-N 359.242 4.471 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587735265 VIHJGKRAWUXMGY-DIFFPNOSSA-N 363.230 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CCCC2)cc1 587907301 JFGGOROHTFQVOZ-UHFFFAOYSA-N 355.865 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCc2csc(=N)[nH]2)cc1 587920316 CZXKAZFTWJAWJX-UHFFFAOYSA-N 370.861 4.196 30 1 FIEF C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CC1CN(C(C)=O)C1 653831375 HMHDCFIBFGERKF-VQTJNVASSA-N 355.478 4.135 30 1 FIEF C[C@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356291927 HBBDDAOMYFUAHX-OALUTQOASA-N 374.501 4.306 30 1 FIEF CN(C(=O)c1ccc2ncc(-c3ccc(C#N)cc3)n2c1)c1ccccc1 299834055 SZTIJPADKKCCKK-UHFFFAOYSA-N 352.397 4.150 30 1 FIEF N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccncc2)cc1 653707449 VINZQFMCUKWAFJ-UHFFFAOYSA-N 370.456 4.061 30 1 FIEF Cc1cc(N(C)Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c([N+](=O)[O-])cc1F 587137371 XARPLJXWYXZEEH-UHFFFAOYSA-N 373.775 4.080 30 1 FIEF N#Cc1ccc(OCc2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)cc1 587190437 KYJPYNANYAVCIJ-UHFFFAOYSA-N 356.385 4.388 30 1 FIEF O=C1C=C(NCc2cccc(OC(F)(F)F)c2)C[C@H](C(F)(F)F)C1 1857601067 JHJSZFFQHWJWIB-JTQLQIEISA-N 353.262 4.100 30 1 FIEF CC(C)(C)[C@@H]1CCCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 1857762480 MYJXSIXVNPMVQP-COUSIHSMSA-N 371.506 4.351 30 1 FIEF COc1ccccc1-c1[nH]c2ccccc2c1CC(=O)N(CCC#N)C1CC1 27979997 KDXGWCXKPZKIHX-UHFFFAOYSA-N 373.456 4.291 30 1 FIEF C=C1/C(=C\C=C\[C@@H]2CC[C@](C)(CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 29389023 PAWURWXEMKFWJC-JLXPVLKESA-N 372.549 4.148 30 1 FIEF O[C@@H](C#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)C1CCCC1 66075376 KJIJZFFBFDJUFT-FQEVSTJZSA-N 356.429 4.009 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccc(C)o2)cc1 72103514 BMKRZXYFXFKJIZ-UHFFFAOYSA-N 367.405 4.018 30 1 FIEF CC1(C)CC(=O)C2=C(C1)NC(=S)N[C@H]2c1cc2ccccc2[nH]c1=S 103283190 GWAQPQRAMVJXFR-INIZCTEOSA-N 369.515 4.059 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3c(Cl)ccnc3[nH]2)c1 587231609 YVOYNIAERRWBTF-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OCC 587444134 YKBTXZGUWACTBN-VGSWGCGISA-N 350.414 4.311 30 1 FIEF COc1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1 587623204 NVVKGJSBDCTJMT-UHFFFAOYSA-N 367.206 4.354 30 1 FIEF Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587731955 JPBKUSPOIWFVCR-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3ccccc3[C@@H]2C#N)N1 587738891 DHQDQHUNUJOPOX-KOXAJKMWSA-N 371.253 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(CO)c1 587914583 JXELIWCEQMBYLH-UHFFFAOYSA-N 356.727 4.139 30 1 FIEF COc1ccc(/C=N/NC(=S)Nc2ccc(C(F)(F)F)cc2)cc1 1911570442 HPPOBRBATCMYHT-KEBDBYFISA-N 353.369 4.035 30 1 FIEF CC(=O)OC1=C2C=C(C)C(=O)[C@@H]2[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H](C[C@@H]1C)C2(C)C 2356723401 HQTDVSPKCOYAQC-LVANCAOTSA-N 358.478 4.199 30 1 FIEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccnc1 13802170 FTXILANFHMOFMW-QGZVFWFLSA-N 369.896 4.106 30 1 FIEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3cccc(Cl)c3)cc2)S1 29490050 BERCBFMROYGLHD-NADMHLTPSA-N 371.845 4.130 30 1 FIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCC(C)(C)C 72181296 MDYFZFXTKNMGJZ-UHFFFAOYSA-N 357.454 4.271 30 1 FIEF O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)S1 95574788 SXGBAQLRAPZLRG-JRVPMJJVSA-N 353.374 4.046 30 1 FIEF CCCCCCCCN(CCCCCCCC)[C@@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O 169349902 LGJBILPHJBHTRS-CIAFKFPVSA-N 369.590 4.031 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 253635010 XGXAKUFMJVZCRR-PBOPCYCASA-N 352.474 4.226 30 1 FIEF C#C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351420 GMOPSPDIXIBCNH-GGAORHGYSA-N 358.368 4.419 30 1 FIEF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1CC#N 587578060 PZHGMYQILZYQBE-DENIHFKCSA-N 374.396 4.037 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)ccc1-n1cccn1 587900655 PHQPFSIJFIAUES-UHFFFAOYSA-N 350.805 4.137 30 1 FIEF CC[C@@]1([C@@H](C)S)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962946728 AMAKMOZKSLQAIQ-PXAZEXFGSA-N 359.457 4.280 30 1 FIEF CCCCCCCCOc1ccc(-n2cc(C(=O)O)c(C)n2)cc1C#N 1857754767 IRAUXYRDICTKEP-UHFFFAOYSA-N 355.438 4.490 30 1 FIEF COC(=O)CCCC#CC#C/C=C\CC/C=C\C#C/C=C/Br 238789003 AJKWGRGZHDCFDT-BYBTXWNBSA-N 359.263 4.141 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccccc2)N1 587821591 WAUMKYPYDJZEOE-PSZVPEGOSA-N 362.242 4.146 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2F)N1 587720540 SHPYBYHOILKQAC-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF CN1C(=O)C[C@H]2CN[C@@](CC#N)(c3ccc(C(C)(C)C)cc3)c3cccc1c32 963036656 XVTQTFOGKZDMEF-FYSMJZIKSA-N 373.500 4.195 30 1 FIEF CCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COC(=O)C1 34800393 PJKNPLLWULZSPV-HXUWFJFHSA-N 356.503 4.156 30 1 FIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@H]3CC[C@@]21C 169319854 XBUYXFCVYBEJCF-ZFPQVJPASA-N 366.501 4.414 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccncc1)c1ccc(Cl)cc1)C2 169338191 DIBVZPGQLTVEMJ-SLFFLAALSA-N 355.869 4.454 30 1 FIEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587798288 ZQBARLLHWBIFTM-BLVKFPJESA-N 374.253 4.224 30 1 FIEF CCc1ccccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875634 YSYFHTWKOATTAZ-UHFFFAOYSA-N 360.284 4.461 30 1 FIEF CC(=O)O[C@]1(O)CC[C@H](C(C)=CCCC(C)(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@@H]1C 2356653481 KXYCAZLSRVJHGO-UEZRVHFLSA-N 362.510 4.428 30 1 FIEF C=CC[C@H]1NCCC2=C1[C@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 1860449 VNCRYOJGFHUMDP-IFMALSPDSA-N 365.498 4.215 30 1 FIEF N#C[C@]1(Cc2ccc(N)cc2)c2ccccc2C=CN1C(=O)c1ccccc1 5581988 OIHVFKGPPYQCFR-XMMPIXPASA-N 365.436 4.357 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Cl)cc1 40408787 SDMKQOWHXHPBLL-IBGZPJMESA-N 353.805 4.106 30 1 FIEF C#Cc1cccc(Nc2nc(N)nc3[nH]c(CCc4ccccc4)cc23)c1 40939229 MSQHAWRUZQTEEW-UHFFFAOYSA-N 353.429 4.050 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc3c(cc2[nH]1)OCCCO3 587227922 CVNIXVJQEHNHDH-UHFFFAOYSA-N 373.497 4.134 30 1 FIEF N#Cc1c(-c2ccc(I)cc2)[nH]c2cccc(F)c12 587636074 YXUDLXIJZOYXCK-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF CCOc1cc(-c2cccc(F)c2)nn1-c1oc(CC(C)C)nc1C#N 587872412 XIXBQZXKACPLPZ-UHFFFAOYSA-N 354.385 4.135 30 1 FIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1c(F)cc(C#N)cc1[N+](=O)[O-] 963228126 KTBVNBTUZSCEBA-RBZFPXEDSA-N 353.397 4.352 30 1 FIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)cc1 1857611555 UZORCQREWDDMPG-BUHFOSPRSA-N 365.392 4.133 30 1 FIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NC1CCCC1 72101172 JWHZBTPHUMOKSU-UHFFFAOYSA-N 355.438 4.167 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)(C)C)c(OC)c1 587903751 OMHJUVRGRGZDEP-UHFFFAOYSA-N 371.864 4.285 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4cc(C)ccc14)[C@@H](C2)C3=O 587438164 MWKOTBMLDFXKNN-AOMKIAJQSA-N 358.397 4.042 30 1 FIEF C=CCN1CCc2c([nH]c3ccccc23)C2=C1C(=O)c1ccccc1C2=O 45316715 DMWYIUDTNWAQHM-UHFFFAOYSA-N 354.409 4.002 30 1 FIEF C=CCN(C)c1nc(NC2CCCCC2)nc(Oc2ccc(OC)cc2)n1 82067115 KVEOCBNQEQQICX-UHFFFAOYSA-N 369.469 4.039 30 1 FIEF CCCCCCCCCCCCCCC(=O)C1=C(O)[C@H](CO)OC1=O 143878987 ZEPMOPDHHDRDEK-KRWDZBQOSA-N 354.487 4.377 30 1 FIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C4(CC4)C[C@@H]3[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 261141660 NEYLJRNOSBUARA-SKDUQEKXSA-N 366.501 4.450 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OC(F)F 587915213 LPCVFGIOBBGPPC-UHFFFAOYSA-N 366.747 4.171 30 1 FIEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(F)cc2)N1c1ccc(F)cc1 653876609 GLOYWOVRBQVZEA-YZLQOSHFSA-N 374.334 4.457 30 1 FIEF CC[C@H](C#N)[C@@]1(c2ccncc2)c2ccsc2CCN1Cc1cccnc1 962999334 QOCPAZXZEGYTRG-XMSQKQJNSA-N 374.513 4.390 30 1 FIEF O=C1Nc2ccccc2N(Cc2ccccc2)[C@]1(C#CC1CC1)C(F)(F)F 14943916 OQWAKVBDDWINCW-FQEVSTJZSA-N 370.374 4.360 30 1 FIEF C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@@H]1n1ccnc1 66157586 RLCNNGQPPXIUAX-UOPBXGRVSA-N 367.836 4.480 30 1 FIEF CCCCC/N=C\c1c(C)nn(-c2c(F)c(F)c(F)c(F)c2F)c1O 104101962 TYUUKHGHTVCSDC-HOEBFWFUSA-N 361.314 4.191 30 1 FIEF C=CCC/C=C/C#CC#CCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O 238737507 NTDKTYDCLGNEKX-LHOXCWRISA-N 370.489 4.349 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253638230 NZUIUYWHFPQZBH-VHCVHQBFSA-N 364.485 4.082 30 1 FIEF Cc1cc(Br)c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1F 587137623 CSHOVEWMXPMUNH-UHFFFAOYSA-N 355.170 4.183 30 1 FIEF COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC#N 587507027 QISJZTHBKPAKJP-FQEVSTJZSA-N 363.413 4.183 30 1 FIEF N#Cc1cccc2c1[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574841 ZAZBEJSJIIHZLT-NZQKXSOJSA-N 369.376 4.067 30 1 FIEF Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587731951 JPBKUSPOIWFVCR-BBATYDOGSA-N 359.242 4.392 30 1 FIEF C=CCCO[C@@H]1CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587813716 WPHZIDMPASNTDD-ZLENFMNRSA-N 354.263 4.073 30 1 FIEF Oc1nc2ccc(C3=NNC(=Nc4cccc5ccccc45)SC3)cc2[nH]1 1857655520 QEUOMMJMAYZVRC-UHFFFAOYSA-N 373.441 4.150 30 1 FIEF C/C(=C\CC/C(C)=C/C(=O)C[C@]1(C)CCc2cc(O)cc(C)c2O1)CO 1857746077 IYWKCXXBLCNUEK-HTAGNPAPSA-N 358.478 4.409 30 1 FIEF CCC(=O)[C@H](C)[C@H](C[C@@H]1OC(CC)=C(C)C(=O)[C@@H]1C)OC(=O)[C@@H](C)CC 2356803098 WSOPNRKJBQQGGJ-KPFFETTNSA-N 366.498 4.238 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@@H]3CC[C@@]21C 27422439 XBUYXFCVYBEJCF-TZOJOELOSA-N 366.501 4.414 30 1 FIEF CN1[C@@H]2CC[C@@H]1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F 101257963 JDRBRETYDWGKPP-SJGGFBDJSA-N 351.396 4.477 30 1 FIEF CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccs1 103873775 KSJQCXDQEOJDKE-BDBAMQCISA-N 361.463 4.136 30 1 FIEF C=C(C)COc1c(OC)cccc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587439486 KLPZGCJGYWRYNB-IERDGZPVSA-N 366.413 4.147 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NC2CCCC2)c1 587904148 CWBJWEKKUNHESC-UHFFFAOYSA-N 353.849 4.421 30 1 FIEF CC(C)c1nn(C)c2c1[C@](CCCCC#N)(c1cccnc1Cl)NCC2 962913272 CBNXSQRHJMTIRP-FQEVSTJZSA-N 371.916 4.065 30 1 FIEF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3C[C@@H]3O[C@@]32C1 71769896 JRCRFBRVIWOWLF-VEEBNAQPSA-N 374.521 4.297 30 3 FIEF CC1=C(C)C(=O)C([C@H](CCCCCC(N)=O)c2ccccc2)=C(C)C1=O 43242467 CQZYCXXKRYBNLZ-GOSISDBHSA-N 353.462 4.011 30 1 FIEF COc1ccc(/C(O)=N/c2ccc3nc(-c4ccsc4)nn3c2)cc1F 82081992 CGTAQIQQEUPRCH-UHFFFAOYSA-N 368.393 4.242 30 1 FIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)s1 95896118 BKTUBIUALDLQBV-AABGKKOBSA-N 365.502 4.130 30 1 FIEF CCCC1(CCC)C(=O)C(C(=O)C(C)C)=C(O)C(C(=O)C(C)C)=C1O 100768559 OILWAPJBDWQZEZ-UHFFFAOYSA-N 350.455 4.230 30 1 FIEF O/C(=N\CCc1ccccc1)c1csc([C@@H](O)Cc2ccc(F)cc2)n1 82079742 GGHQUVNGYRTIPY-SFHVURJKSA-N 370.449 4.106 30 3 FIEF C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 35966293 MLOLVPCQYYACCM-OMWUSAIZSA-N 356.418 4.106 30 1 FIEF biogenic Cc1cccc(NC(=O)c2cc(Cl)cc(Oc3cncc(C#N)c3)c2)n1 96939151 VZMXTLFGRRDTCY-UHFFFAOYSA-N 364.792 4.355 30 1 FIEF C[C@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169727171 HKPPGPOOCCOBDI-IAGOWNOFSA-N 364.323 4.033 30 1 FIEF C=C(C)[C@H](CC[C@]1(C)CC[C@@]2(C)O[C@@H]2CC[C@@](C)(O)[C@@H]2C[C@H]21)OC(C)=O 238736586 ZCTJZPAETZSAKN-CYDYRLPTSA-N 364.526 4.399 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(F)c1 587895156 CWBRTNRLCLPPLC-UHFFFAOYSA-N 368.210 4.176 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1C(F)(F)F 587913644 AQAJVVVVBNMPPA-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccccc1 1772615334 PSLGMFCCQGEAJP-UHFFFAOYSA-N 370.408 4.499 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2C=C[C@H](C#Cc3ccccc3)O[C@@H]2CO)cc1 7992565 UIOXIHUCXIOCPQ-ACIOBRDBSA-N 362.469 4.099 30 1 FIEF C#CCOc1cc(-n2c(=S)n3n(c2=S)CCCC3)c(F)cc1Cl 103280819 UGUYBXRINHSHDV-UHFFFAOYSA-N 369.874 4.138 30 1 FIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccccc1F 103541114 NNODEFQLAOPJQD-ZMESVYRVSA-N 371.408 4.359 30 1 FIEF CCCCN(CCCC)CC1=C[C@@H](OC)O[C@@H](C2CCCCC2)C1=O 103191440 AZXUSQTVENPVLL-FPOVZHCZSA-N 351.531 4.336 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1 113411560 SNKGLSXDUDQHTD-SFHVURJKSA-N 361.485 4.475 30 1 FIEF Fc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1F 586908998 DEVOLLFPLNHBFU-GOSISDBHSA-N 362.420 4.491 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc([N+](=O)[O-])c1OC 587899922 JXMKRHZRFQRVGS-UHFFFAOYSA-N 352.173 4.319 30 1 FIEF CCOc1ccc([C@]2(CC#N)NCCc3c(OC)ccc(Cl)c32)cc1 963257630 LZIYYDXJKYETAB-FQEVSTJZSA-N 356.853 4.050 30 1 FIEF CC1(C)OB(C2=CC[C@@H]([C@@]3(C)NCCc4ccc(O)cc43)CC2)OC1(C)C 963341113 KOIXCYJSGJPIEK-OPAMFIHVSA-N 369.314 4.111 30 1 FIEF CCCCc1cc2cc([C@@H](C)N(O)C(=O)CCCC(=O)OC)ccc2o1 13738968 NUHRVUGGYSDMGT-CQSZACIVSA-N 361.438 4.398 30 1 FIEF CCCCCC[C@H](C)C(=O)/C=C1/C(C(=O)OC)=C2C=C(C)OC=C2[C@]1(C)O 14696174 AZRKTTNHSKOLMR-YBWKPQSASA-N 374.477 4.141 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 58668528 XFKPSXUCNGWGQH-YPUQLQLWSA-N 359.466 4.034 30 1 FIEF Cc1cc(Cl)ccc1OCCCc1nc2cc(C#N)c(C#N)cc2[nH]1 587065884 BUPYDPBYFISOAG-UHFFFAOYSA-N 350.809 4.280 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1c(F)cccc1Cl)O2 587381293 GMSXTTXCPXVARJ-BUXKBTBVSA-N 358.800 4.401 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3c(o2)CCNC3)cc1 587906361 BRFWRYDKDCWAKA-UHFFFAOYSA-N 364.832 4.049 30 1 FIEF COc1ccc(C[C@H](C)c2nc3cc(C#N)cc(Cl)c3[nH]2)cc1OC 587925173 CBQFMDBZIHNPFG-NSHDSACASA-N 355.825 4.451 30 1 FIEF C=C(C)[C@H]1CCC(C)=CCC[C@]2(C)O[C@H]1C=C(COC(C)=O)CC[C@H]2O 1857742118 IZXWRNACHKRLJE-MBDNFAEBSA-N 362.510 4.487 30 1 FIEF CC1(C)CCC[C@]2(C)O[C@@H]2CCC(C(=O)O)=C[C@@H]1OC(=O)c1ccccc1 2356740529 PHIJZXKJBLHDRY-FGSXEWAUSA-N 372.461 4.371 30 1 FIEF CCC[C@H]1CC(=O)C=C(c2ccc(OC)cc2)ON1C(=O)OC(C)(C)C 61942684 GGLGIEYWKAPHTK-HNNXBMFYSA-N 361.438 4.346 30 3 FIEF CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C23CCCC3)cc1 3814808 VWIZNMROODLCAH-UHFFFAOYSA-N 352.455 4.144 30 1 FIEF C=C(C)[C@H]1CC(=O)c2oc3c4c(cc(O)c3c(=O)c2C1)OC(C)(C)C=C4 13373262 XCESLDIMJGQRPW-LLVKDONJSA-N 352.386 4.004 30 1 FIEF endogenous,in-man CCCC[C@@H](C=O)NC(=O)OC(Cc1ccccc1)Cc1ccccc1 27084540 KGMDCGHUEUZKFM-FQEVSTJZSA-N 353.462 4.324 30 1 FIEF Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@H]1CO[C@@H]2O1 73199217 GPJHIRXZCYTFLJ-SXWWVSKXSA-N 356.805 4.351 30 1 FIEF COc1ccc([C@@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 102056922 WCBYJNYVHXSNKV-ONTIZHBOSA-N 350.462 4.414 30 1 FIEF CCCCCC[C@H]1O[C@@H](OCC(C)C)C=C(CN2CCCCC2)C1=O 103168938 YQFNZVHHPHJTDJ-WOJBJXKFSA-N 351.531 4.336 30 1 FIEF N#C[C@@H](c1ccnc(Cl)n1)c1nc2cc(C(F)(F)F)ccc2s1 167372270 GDYBTWVWHZIMOE-QMMMGPOBSA-N 354.744 4.414 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)oc1C(F)(F)F)O2 587382536 MUJYOBWBVPZYAW-KRWDZBQOSA-N 364.323 4.272 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(C(=O)NC2CC2)c1 587902123 KXBVBNJBFBCEGB-UHFFFAOYSA-N 360.240 4.294 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2noc(C)c2C(=O)O)c1 587905366 RZDPXGWQOZXBAZ-UHFFFAOYSA-N 367.788 4.410 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCCC2)cc1 587905638 COBYMMSAVBABPM-UHFFFAOYSA-N 353.849 4.375 30 1 FIEF C[C@@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356845768 OHFNMJLLKAYZIA-CVKFECIUSA-N 372.549 4.290 30 1 FIEF N#C[C@H]1c2ccccc2-n2nncc2CN1Cc1cc(Cl)cc(Cl)c1 61942533 ZZBKABWEWZZHKK-SFHVURJKSA-N 370.243 4.155 30 3 FIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@H]32)C1 2356545158 NHUDOBXYMZWEFY-IPRGIAJGSA-N 372.505 4.265 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=CC(=O)O[C@H]1OC 2356570999 CCQUMGRREHBGFZ-YXYLECDTSA-N 362.466 4.086 30 1 FIEF CC(C)C[C@@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1 43064083 NRNKWZJLUHDQSO-SFHVURJKSA-N 372.904 4.129 30 1 FIEF CC(C)/N=C1\S/C(=C\c2ccc(CCO)cc2)C(=O)N1c1ccccc1 49113294 SLDJVGFDRNRTBU-IECUCWQJSA-N 366.486 4.107 30 1 FIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC1=C(O)C(=O)C(CO)=CC1=O 257465460 KNEPVLLGXUSFJS-RADWXHQJSA-N 358.478 4.058 30 3 FIEF C#CCOC1=C/C(=N\c2ccc(Br)cc2)c2ccccc2C1=O 2382216036 IYCOPUKTSXPRPO-HEHNFIMWSA-N 366.214 4.300 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(C2CC2)N1 587815782 QDLKXGVCCQMJET-PIGZYNQJSA-N 354.263 4.097 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(C(F)(F)F)cc1)O2 587381093 FJGDOXHUPIVJDC-SFHVURJKSA-N 360.335 4.370 30 1 FIEF CC#CCCCCCCCc1nc2ccc(N3CCN(C)CC3)cc2[nH]1 587956430 BLPYJFPUSNAGRC-UHFFFAOYSA-N 352.526 4.221 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccccc2)N1 587821593 WAUMKYPYDJZEOE-PZDGAKPMSA-N 362.242 4.146 30 1 FIEF CCC#CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C=O 587903775 PKKKNVYQLMUWEN-UHFFFAOYSA-N 352.817 4.353 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@@H]1CCCN1Cc1ccccc1)C2 1772619588 SDIVBCXPRPMWCU-GQEMFKIVSA-N 363.457 4.034 30 1 FIEF N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(-c5ccccc5)ccc41)[C@@H]32 45390556 PBTZPETXHMNHMV-DNVJHFABSA-N 371.436 4.107 30 1 FIEF O=C1C(O)=C(O)O[C@H]1CCC#Cc1ccccc1CSc1ccccc1 100802122 XSAQOBRDPCKKIW-SFHVURJKSA-N 366.438 4.364 30 1 FIEF C#C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351407 GMOPSPDIXIBCNH-FYYLOGMGSA-N 358.368 4.419 30 1 FIEF N#Cc1c(N)sc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1Cl 587533493 WAKKNVYWNIFRPE-AWEZNQCLSA-N 358.850 4.441 30 1 FIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(Cl)c1N 587903237 AQTVEBPMOZDNGH-UHFFFAOYSA-N 364.228 4.161 30 1 FIEF CC(=Nc1cccnc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356816209 CZBNZKLRCJAPPM-UHFFFAOYSA-N 355.397 4.232 30 1 FIEF C[C@@]1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(C#N)cc2)=NO1 12476786 ZKVQWZLVZYAUQM-IBGZPJMESA-N 364.792 4.301 30 3 FIEF C=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@H](C(=C)C)c2cc(C(=O)OC)c(o2)C1 14682087 MLOLVPCQYYACCM-IRWQIABSSA-N 356.418 4.106 30 1 FIEF biogenic CCCCCCC[C@@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 43706627 XEORRHNCTNKQPA-MRXNPFEDSA-N 368.429 4.267 30 1 FIEF CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)N[C@H](CO)C(=O)O 49881861 BUQMWPRMMMHOTH-JBLHBSPNSA-N 365.514 4.138 30 1 FIEF CC(C)N(C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C)C 68573557 LPXYEHUQSNCTSF-UHFFFAOYSA-N 362.236 4.241 30 1 FIEF biogenic N#Cc1nc(Cl)cc2nc(-c3cnc(Cc4ccccc4)s3)[nH]c12 587022094 UFKBLLIJNPIWKR-UHFFFAOYSA-N 351.822 4.197 30 1 FIEF N#Cc1nc(Cl)cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c12 587133964 GKHXHTXCBCZUGH-UPHRSURJSA-N 370.668 4.349 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1Br 587901728 PCROQDSJGSAWHX-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](OC)C[C@@H]3O 2356531207 SCCKTHUJBMVUPS-XGOKJXSNSA-N 360.494 4.097 30 1 FIEF CCCCCC=CCC=CC[C@H]1O[C@@H]1CC=CCCCC(=O)NCCO 2356631423 BXHPMUQFGGSDAK-NHCUHLMSSA-N 363.542 4.452 30 1 FIEF Cn1ccc2cc(-c3ccn4c(CC(F)(F)F)cnc4c3C#N)ccc21 95574813 DTPHIIWTOIMRPY-UHFFFAOYSA-N 354.335 4.469 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(OCCn2ccnc2)c1 587905078 KEFPOXSHPZMICF-UHFFFAOYSA-N 352.821 4.024 30 1 FIEF COc1cc(C#N)c(OC)n1-c1ccc(Oc2ccc(F)cc2)c(F)c1 587945304 LQDNOFBXFKGXEE-UHFFFAOYSA-N 356.328 4.437 30 1 FIEF COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N 1857572426 POQQQCAOZAXQHW-NSHDSACASA-N 353.809 4.235 30 1 FIEF C[C@H](C#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572246 UNDSNFXBZRXKGJ-JRQSSSKMSA-N 351.402 4.298 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1C(=O)O 587913930 OPQWJCZTOZTEOY-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(OC)c(OC)c2O[C@@H]31 2356587227 CLCLFKDEXVVDGI-SYNHAJSKSA-N 366.413 4.193 30 1 FIEF C=CCC=CCC=CCCCCCCCC(=O)[C@]1(O)OC(=O)C=C1OC 2356688641 HSXROUAAHWNUBX-NRFANRHFSA-N 362.466 4.141 30 1 FIEF C=CC[C@]12CCc3ccccc3[C@@H]1N(c1ccc(C(=O)OCC)cc1)C2=O 36387660 WHKJXRCUHINXAC-REWPJTCUSA-N 361.441 4.460 30 3 FIEF COC1=CC(=O)C2=C(C=C3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O 85931209 LMDTYKJLQXMNMD-WQTXXOFMSA-N 356.462 4.264 30 1 FIEF CCOC(=O)C1=C(C)N=C(C)[C@H](C#N)[C@@H]1c1cnccc1-c1ccccc1 169721756 NEKUUZQGQCLPQP-GHTZIAJQSA-N 359.429 4.284 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569900 SBOLQVORSPPFTL-UGKGYDQZSA-N 360.340 4.216 30 1 FIEF Cc1cc(C)cc([C@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604608 XIDHCBUGKOSGON-REWPJTCUSA-N 374.392 4.065 30 1 FIEF CCOC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1 587909376 UUFAXQXMZHXRIL-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCCN)CCC[C@@]4(C)C2=CC[C@H]1C3 1772584000 JVFODDLEDKFJKN-HYYNZMQPSA-N 356.554 4.341 30 1 FIEF C=C1CC[C@H](C(=C)C)CC=C(COC(C)=O)CC[C@@H]2O[C@]2(C)CC[C@@H]1O 2356748052 PQTMOQSFGGWIEJ-MYGLTJDJSA-N 362.510 4.487 30 1 FIEF CN1CCC/C1=N\CCSc1cn(Cc2ccco2)c2ccccc12 26394264 KJGRMOWBXFTNMH-QZQOTICOSA-N 353.491 4.499 30 1 FIEF Cc1cc(N/N=C\c2ccccc2Cl)nc(NCc2ccccc2)n1 38196343 JCIFSCHJLFKSNT-XKZIYDEJSA-N 351.841 4.497 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(C)n1 96900738 ZCYRABKIGMKRBI-WENBPLFZSA-N 354.450 4.397 30 1 FIEF CCN(CC)Cc1cccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c1 96905761 MBYFZEGNDWMDOR-ZRDIBKRKSA-N 353.462 4.442 30 1 FIEF C=C1C[C@@H](O)/C=C(/C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12 169290234 LKDFPVGNFJBDEC-SFJWGUEJSA-N 362.510 4.380 30 1 FIEF N#Cc1cc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2cc1C(F)(F)F 587058051 BVXOIXIFBRGWAB-ZDUSSCGKSA-N 364.758 4.349 30 1 FIEF CC(C)(C)OC(=O)NCc1[nH]c2ccc(F)c(Cl)c2c1CCC=O 587630863 DPKYNNDZFQSEFK-UHFFFAOYSA-N 354.809 4.117 30 1 FIEF CC1=C[C@]2(CC(C)(C)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587822504 LBGKUQWUVCUQCQ-ADLMAVQZSA-N 366.274 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2)c(C(=O)O)c1 587901995 DNKPFNJZAWESLZ-UHFFFAOYSA-N 351.789 4.237 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H]12 2356558263 RMBPSPOHCQUDAH-BEZXDORVSA-N 374.477 4.030 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc(F)c4)[C@@H]3C[C@H]12 103202886 GGGYXGSLFROMHH-ILWQLHPUSA-N 372.436 4.295 30 1 FIEF CCCCC[C@@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 27646075 WYVHLKMCZZDTOU-ZZXRBCSWSA-N 363.542 4.452 30 1 FIEF N#CCCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 84587685 YADYSXNAIMNEDB-IRLDBZIGSA-N 367.443 4.073 30 1 FIEF CSC(=O)C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@H]12 253663320 HEHYGLAJNXTTKQ-NXWJKSKQSA-N 360.519 4.347 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@@]4(C)[C@H]3CC[C@]21C 253986361 DUSHUSLJJMDGTE-XNYURQTRSA-N 374.908 4.037 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@@H](N4CC4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 263591149 FNKWWXZAIWNFFS-LQWMXYHQSA-N 355.522 4.018 30 3 FIEF CCNc1cc(OC)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587900197 IWDNORREBYFXKO-UHFFFAOYSA-N 360.797 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](N)Cc2ccccn2)cc1 587905808 IVSNDRCERNGMPH-NRFANRHFSA-N 362.860 4.386 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2cn[nH]c12 587911849 USZXDRHMQUQZGI-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF O=C[C@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccccc1 13441376 QMGUOQJGNPDVOU-BQXQKYNTSA-N 355.437 4.397 30 1 FIEF C=CCONC(=O)Nc1csc(Cc2c(Cl)cccc2Cl)n1 13553622 AMOBFTBVSPZIKB-UHFFFAOYSA-N 358.250 4.280 30 1 FIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CCO)C[C@@H](O)C[C@@H]1O 38791546 QKSLGXKBRJBRQD-NKLFQLIUSA-N 360.538 4.146 30 1 FIEF in-vitro C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 40892120 GKLOSGKMZQJHRW-KPKJPENVSA-N 356.219 4.430 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCC=N2)cc1C 72141386 FXMQKXFKYYXFCR-FXBPSFAMSA-N 356.451 4.040 30 1 FIEF CC(C)=CCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c1 82155214 VTDOBQWZVFBVGQ-XVNBXDOJSA-N 352.386 4.362 30 1 FIEF CCCCCCCCCCn1cnc2c(Sc3ncn[nH]3)ncnc21 299833115 ODHNEYMUETVFEE-UHFFFAOYSA-N 359.503 4.236 30 1 FIEF N#CC[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339526 SBJZZYOOTSXSNC-CTNGQTDRSA-N 351.377 4.343 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)O2 587382281 OHXYXQUKTSVNBD-LLVKDONJSA-N 359.241 4.134 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccccc2)o1 587912643 UHEKVKMTGLUTJP-UHFFFAOYSA-N 365.816 4.271 30 1 FIEF CCCCCCCCc1ccc(CC[C@H](N)CCS(=O)(=O)O)cc1 36178140 ATISRFOLHJLTMH-IBGZPJMESA-N 355.544 4.127 30 1 FIEF C=C(C)[C@H](O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)[C@@H](C)CC 84618941 BVPWFRDKPLQOKL-MWVIBULPSA-N 362.466 4.369 30 1 FIEF O=C(Cc1ccc(CCCCc2cccc(C(F)(F)F)c2)cc1)NO 143246919 FKYMMARQDYHEJG-UHFFFAOYSA-N 351.368 4.319 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253632725 BAOTVTWAXDKNIQ-VHCVHQBFSA-N 364.485 4.082 30 1 FIEF C=C(C)[C@@H](C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O 299858792 GYSJOGJFFAWATO-DIFFPNOSSA-N 370.401 4.198 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccc(C#N)cc1)O2 587385732 FZVZFYGZLCKMQY-QHCPKHFHSA-N 354.409 4.358 30 1 FIEF C[C@]1(/C=N/Nc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581921 XWKTZMMAXHMPLC-YCBLCKBMSA-N 374.396 4.210 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1c[nH]nc12 963202241 INBOAESMVWXKJY-FYYLOGMGSA-N 354.457 4.113 30 1 FIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 2356317777 RWGSFMGQJFCHTC-MZFGUWNOSA-N 362.485 4.032 30 1 FIEF Cc1ccc(S(=O)(=O)N(C)/C(=N\c2ccccc2)c2ccccc2)cc1 3898433 GYGBHYYAZKTUGG-DQRAZIAOSA-N 364.470 4.394 30 1 FIEF COc1ccc(/C=C2\S/C(=N/c3nc4ccccc4s3)NC2=O)cc1 29060889 CAFFLYYBQBVROH-GDNBJRDFSA-N 367.455 4.197 30 1 FIEF Fc1ccc(CO/N=C2\CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 66114001 VJIMIMVFGMCBSC-KMSDRLMESA-N 366.358 4.494 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@H]2C)c(OCc2cccc(F)c2)n1 72182771 NGNRVOKJZDVUOL-HRBBSLLYSA-N 357.429 4.117 30 1 FIEF C=C(C)[C@@H]1Cc2c(cc3occ(-c4ccc(OC)cc4)c(=O)c3c2OC)O1 85996813 UACWGZSIRIJDHW-KRWDZBQOSA-N 364.397 4.357 30 1 FIEF biogenic CCOC(=O)C1=C(c2ccccc2)N=C(SC)[C@H](C#N)[C@H]1c1ccco1 169691138 HKDVDXVINDUFIG-ZBFHGGJFSA-N 366.442 4.252 30 1 FIEF C=CCc1cccc2nc(CN(C)c3cc(C)c(F)cc3[N+](=O)[O-])[nH]c12 587136125 BSYQHZKSGFOYQC-UHFFFAOYSA-N 354.385 4.284 30 1 FIEF C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1 587559077 VTGMFXSMFQWWEZ-DENIHFKCSA-N 360.340 4.216 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587726800 KWNRAUDCTFANPO-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF COc1cccc(OC)c1C=NCCNc1ccnc2cc(Cl)ccc12 1857744139 NEJSOLSVKBXEMJ-UHFFFAOYSA-N 369.852 4.436 30 1 FIEF O=C(C=C1N[C@H]2CCCC[C@H]2NC1=CC(=O)c1ccccc1)c1ccccc1 2356316821 RRRCNKSFZNYVIJ-BGYRXZFFSA-N 372.468 4.024 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1 113412649 PZHJPBMKRBXGSH-AWEZNQCLSA-N 361.363 4.052 30 1 FIEF COc1ccc2[nH]cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1 148791247 KAVKVXXXTDQURU-VMPITWQZSA-N 367.401 4.098 30 1 FIEF Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587735659 WOQKTRDIWPXSBX-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF Cc1ccc(S(=O)(=O)CCCC(=O)c2coc3cc(C#N)ccc23)cc1 587277955 JJUPTPXCIDVXPL-UHFFFAOYSA-N 367.426 4.050 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2)N1 587728730 AVGDWIDEUALHRK-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF COc1cc(NC(=O)c2ccc(C)c(C#Cc3cccnc3)c2)cc(OC)c1 1857602219 KXTKYJDOQNTCEH-UHFFFAOYSA-N 372.424 4.059 30 1 FIEF N#C[C@@H](Nc1ccc(C(N)=O)cc1)c1ccccc1OCc1ccccc1 103260317 SIVNVVYJFOPNSG-HXUWFJFHSA-N 357.413 4.041 30 1 FIEF C[C@@]12Cc3cnoc3[C@]3(C)O[C@@]13CC[C@H]1[C@@H]3CC[C@](C)(O)[C@]3(C)CC[C@H]12 195048257 TULCTYRIZUZHIP-QNXFWJTGSA-N 357.494 4.209 30 1 FIEF Fc1cc(F)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120421 IHZSJEFXGGZQNC-UHFFFAOYSA-N 356.176 4.269 30 1 FIEF Cc1cc(CC#N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878574 KXYONPMOKGEUPK-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCCc1c[nH]nc12 963202248 INBOAESMVWXKJY-GGAORHGYSA-N 354.457 4.113 30 1 FIEF C/C(=N\Nc1nc2ccccc2c(=O)n1-c1ccccc1)c1ccccc1 28641585 ZRBIUNCJDVKNIS-LFVJCYFKSA-N 354.413 4.222 30 1 FIEF C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1 70455313 BIOOBLCSDJRYEN-AKQDLLBKSA-N 358.434 4.147 30 1 FIEF biogenic,in-vitro O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1cccc([N+](=O)[O-])c1 103204551 LJKOOEAEQGXAIY-ZSOIEALJSA-N 359.794 4.140 30 1 FIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@@H]3C[C@H]12 254142654 FZPXORVKUGLVCP-NXLVEIQXSA-N 374.477 4.032 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@@H](F)C#N)CC2=O 587463468 AZXIWBSQJKZKRD-FPOVZHCZSA-N 353.393 4.376 30 1 FIEF COCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Cl 587902174 MXCXLSSUOHFAGR-UHFFFAOYSA-N 351.229 4.427 30 1 FIEF COC(=O)C1=CC=C(C(C)C)CCC(C(=O)O)=CCC[C@@]2(C)O[C@@H]2CC1 2356475030 MIIQIVJHZBLXCK-WIYYLYMNSA-N 362.466 4.191 30 1 FIEF C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(OC)c4ncccc4c3)c2c1 2382249922 XXESSEQCCTULKP-UHFFFAOYSA-N 372.428 4.045 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C)O2 15211401 XOVKGFGTIXBCHW-ODXCJYRJSA-N 372.417 4.048 30 1 FIEF biogenic COc1cccc(Oc2ccc(/C(=N/O)N3Cc4ccccc4C3)cn2)c1 72101417 CUNQLDDDALVKRL-LNVKXUELSA-N 361.401 4.034 30 1 FIEF Cc1c(-c2ccc(-c3ccccc3OCC#N)cc2)[nH]c2ccncc2c1=O 73296274 XXUAIEPFMPZBOT-UHFFFAOYSA-N 367.408 4.468 30 1 FIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@](C)(O)[C@@H](O)COC(C)=O 238775307 CFSZSDBIPUGVFP-WODKUCBQSA-N 366.542 4.240 30 1 FIEF C=C1[C@H](C(=O)/C=C(/C)CC)[C@H](O)C[C@]2(C)CC[C@@H]([C@@H](C)C(=O)OC)C[C@H]12 238779289 WSZNWBCTICAVGH-MOCNCELVSA-N 362.510 4.081 30 1 FIEF N#Cc1c(N2CCC(c3ccccc3Cl)CC2)ccn(CC2CC2)c1=O 299825525 MQNONJFZYGLRBE-UHFFFAOYSA-N 367.880 4.167 30 1 FIEF O=[N+]([O-])c1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911439 YPHYODIGEFGYRV-IBGZPJMESA-N 371.437 4.121 30 1 FIEF N#Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090455 VIMAQVHSTSUYOU-UHFFFAOYSA-N 361.167 4.359 30 1 FIEF N#Cc1c(-c2cccc(I)c2)[nH]c2cc(F)ccc12 587634502 HNZBSZBJMJHXIR-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF COc1ccc(C#N)cc1-c1cccc([C@H](CC(=O)O)c2nccs2)c1 1772579768 HXWFGVHPJRHJMJ-KRWDZBQOSA-N 364.426 4.297 30 1 FIEF C/C(=N\NC(=S)Nc1ccc(C)cc1)c1nc2ccc(Cl)cc2[nH]1 2382252260 KXRRXZRTSQCFIB-SSDVNMTOSA-N 357.870 4.235 30 1 FIEF CC/C(=N\N=C(/S)NCc1ccco1)c1cccc(Br)c1 13474235 JJDIQNNGOKHXIQ-NBVRZTHBSA-N 366.284 4.232 30 1 FIEF C/C(=N\OC[C@H](O)CN[C@H](C)CCc1ccccc1)c1ccc(Cl)cc1 169325162 KXSWZYQCJZJVRG-RBWOEXCUSA-N 374.912 4.052 30 1 FIEF COc1ccc2c(c1)OC/C(=C\c1cc(Cl)c(OC)c(OC)c1)C2=O 299856119 CCCFYNNCIKNKCC-WUXMJOGZSA-N 360.793 4.025 30 1 FIEF C/C(=N\N=C1\S[C@@H](C(C)C)C(=O)N1C)c1ccc(Cl)c(Cl)c1 473150205 LISJHHHXKCHNFZ-YMIXXOCTSA-N 358.294 4.303 30 1 FIEF Cc1c(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905152 HVKDCYISAWTEGV-ZDUSSCGKSA-N 361.323 4.392 30 1 FIEF N#Cc1cc(F)ccc1-c1nc2ncc(Br)c(Cl)c2[nH]1 587157222 JGGAQOVSECUTLP-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF COc1ccc(Cl)cc1C#Cc1nc(Br)nc2ccccc12 587913241 KRVOZGRQYQNRBU-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF C/N=C(\c1ccc(OCCC[N+](C)(C)C)cc1)c1coc2ccccc12 1857538399 VQHCHAZGMULRHS-GHVJWSGMSA-N 351.470 4.375 30 1 FIEF CC(=C[C@H](O)CC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)CC=Cc1ccoc1 2356785506 AHNQRAOZQXCTKG-HUUJSLGLSA-N 358.434 4.005 30 1 FIEF CC(C)(C)c1cc(/C=N/N=C(\N)c2ccccn2)c(O)c(C(C)(C)C)c1 28570327 ALVZCFLCISAPCG-ZMOGYAJESA-N 352.482 4.122 30 1 FIEF N#Cc1ccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)nc1 63298422 QTTYXMRMIOCNGZ-UHFFFAOYSA-N 357.295 4.164 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)N3CCC(C)CC3)ccn2)cc1 72186594 NOYNKHXEOQHWIV-XDOYNYLZSA-N 355.438 4.140 30 1 FIEF COc1ccccc1/C=N/c1nnc(Cn2c(C)nc3ccccc32)s1 43070534 AZAXNYZKPGRSEQ-RGVLZGJSSA-N 363.446 4.004 30 1 FIEF Cc1ccc(/C(=N/O)NC2CCCCC2)c(OCc2ccccc2C)n1 72185064 MGCRDSIGIVOKLW-UHFFFAOYSA-N 353.466 4.336 30 1 FIEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2Cl)cc1O 116765802 RXQXVRGLDJZDSS-DDEVBNQJSA-N 372.804 4.015 30 1 FIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](OC(C)=O)[C@@H]2[C@@](C)(CO)CCC[C@@]12C 238760764 LMNJWVHEXIESCY-HJEMKOJISA-N 364.526 4.016 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253635005 XGXAKUFMJVZCRR-GEEOLVQLSA-N 352.474 4.226 30 1 FIEF COc1cc2c3c(c1)O[C@](CCC#N)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418563 BZZKWJUGVORMQW-OXJNMPFZSA-N 353.805 4.295 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1Cl 587893729 AULCGZMZSPATRU-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857623452 DAJBMKKLLJTPAS-LWRBVXSGSA-N 360.498 4.217 30 1 FIEF C=C1CC[C@@H](C)[C@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C/1C(=O)O 36375350 AQUDFOQNDLVDOV-WZJWEQCCSA-N 360.450 4.172 30 1 FIEF CCOc1ccc2c(N/N=C/c3cccc([N+](=O)[O-])c3)cc(C)nc2c1 38889708 AHVWGHOUTYICKM-UDWIEESQSA-N 350.378 4.296 30 1 FIEF O=S(=O)(O)c1cc(O)c(/N=C/c2c[nH]c3ccccc23)c2ccccc12 40379633 BZUSNHPBKKLYPK-SRZZPIQSSA-N 366.398 4.024 30 1 FIEF CN1C[C@@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)CC1=O 43022415 WWBGLWTWNKYXPI-INIZCTEOSA-N 374.271 4.102 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc3occc3c2O)c(OC)c1OC 103277212 BVZBSAOBSUTTMX-QPJJXVBHSA-N 354.358 4.060 30 1 FIEF COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)cc1 169721913 BELJXBUHMMFZFD-CDXJDZJCSA-N 372.424 4.327 30 1 FIEF N#Cc1ccc2c(C(=O)c3ccc(C(F)(F)F)cc3[N+](=O)[O-])coc2c1 587278239 KOICTTWKAVBIJV-UHFFFAOYSA-N 360.247 4.462 30 1 FIEF Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887639 WJWLRKANEQXITH-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF Cc1ccncc1[C@]1(c2cccc(C#N)c2)NCCc2cc(Cl)ccc21 963377610 CEUJPNQAYPNLGR-JOCHJYFZSA-N 359.860 4.353 30 1 FIEF O=C1C=CC2(C=C1)O[C@H](CCc1ccccc1)[C@@H](CCc1ccccc1)O2 6041733 DNGVLXGETHOTAW-DHIUTWEWSA-N 360.453 4.427 30 1 FIEF CC(C)(C)c1cc2c(N/N=C/c3ccc(C(=O)O)cc3)ncnc2s1 45347809 WXUHFGCIAFBEHH-ZVBGSRNCSA-N 354.435 4.133 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1 73101002 YZLNTXPCAPBKHZ-GMRSFANYSA-N 362.469 4.099 30 1 FIEF Cc1cc(C#N)ccc1-c1ccnc(NCc2cc(-c3ccccn3)[nH]n2)c1 95561579 OLMXTAAQPGWESS-UHFFFAOYSA-N 366.428 4.326 30 1 FIEF C[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571457 LAEUVVQXILWIPO-SIKLNZKXSA-N 357.365 4.141 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2onc(C)c2C(=O)O)cc1 587906337 AUKGHTNUYIMUJK-UHFFFAOYSA-N 367.788 4.410 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@]12C(=O)C=CC[C@@H]2c1ccc(C)cc1 653721527 YDAUZNZIPOMVOJ-NFBKMPQASA-N 358.441 4.325 30 1 FIEF CC(C)N1CC[C@@H](O/N=C/c2ccccc2OCc2cccc(F)c2)C1 95591500 CPROFAFYZVEDRX-VMHRPQTGSA-N 356.441 4.238 30 1 FIEF O=[N+]([O-])c1ccc(C=NCCNc2ccnc3cc(Cl)ccc23)s1 1857628091 DHILSGMYNBXGGE-UHFFFAOYSA-N 360.826 4.389 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@@H](C)O)OC(=O)C=C(C)CO 2356794490 HXWLYLCHHNHLDQ-QSWMPLQWSA-N 354.531 4.262 30 1 FIEF N#Cc1ccc(C2CCN(CC[C@H](N)Cc3ccc(Cl)s3)CC2)cc1 45302696 AMTDKGXGOJKPOX-SFHVURJKSA-N 373.953 4.413 30 1 FIEF N#Cc1ccc(-c2[nH]c3c(C(=O)O)cccc3c2C(=O)C(F)(F)F)cc1 587637912 GNDKZIMUCDOANE-UHFFFAOYSA-N 358.275 4.150 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C1(CCOCC1)CN2 587909365 UOOPWWUJYYKZLD-UHFFFAOYSA-N 353.849 4.222 30 1 FIEF COC(=O)c1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1F 587915886 UXCXPKLADXVQRQ-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF Cc1cc(/C=N/O)c(O)c(CNc2ncccc2OCc2ccccc2)c1 2382243616 VXQLYEUGDRVWPG-ZMOGYAJESA-N 363.417 4.095 30 1 FIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc([N+](=O)[O-])c2)c1 59701471 VUJMYKBBOSYBNZ-IBGZPJMESA-N 351.406 4.031 30 1 FIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1)c1ccc(=O)[nH]c1C2 45351015 NQSMOKKBRJAZEE-SWQFTIPASA-N 360.457 4.167 30 1 FIEF Clc1cnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586909178 FORFDZNQWHROGL-GOSISDBHSA-N 361.873 4.261 30 1 FIEF N#CCC[C@@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573517 ZDYCVOWZAOSXED-RXVVDRJESA-N 361.353 4.146 30 1 FIEF Cc1ccccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572810 WXLQPLUHYVTKTA-OFNKIYASSA-N 371.392 4.471 30 1 FIEF C[C@H](Cc1ccc(C#Cc2ccc(OC(F)F)cc2)cc1)NC(=O)C1CC1 169706157 QXORBHNUCFBNGW-OAHLLOKOSA-N 369.411 4.145 30 1 FIEF CCc1nccc(-c2ccnc(C(C)(C)C)c2)c1C#Cc1ccc(N)nc1 202386611 UPFYZVUXBYYQEH-UHFFFAOYSA-N 356.473 4.381 30 1 FIEF Cc1cccc(/N=C/c2nc(-c3ccccc3Br)oc2O)n1 15961124 OLDSEOQHHWRSNL-GIJQJNRQSA-N 358.195 4.264 30 1 FIEF CCCCCCCCCCCCCCC(=O)C(=O)NCCC(=O)OC 49872454 WRDVSHDZCKIOPP-UHFFFAOYSA-N 355.519 4.326 30 1 FIEF Cc1ccc([C@H]2C3=C(CCCC3=O)N(c3cccnc3)C(=N)[C@@H]2C#N)c(C)c1 169691555 YIEJJPPGVSVKJU-WIYYLYMNSA-N 370.456 4.426 30 1 FIEF Cc1c(C(=O)/C=C/c2ccc3ccccc3c2)[n+](=O)c2ccccc2n1O 213863629 TWZIQXVXLIHQBG-ACCUITESSA-N 357.389 4.151 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[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 253635069 RNGDEOLZMRZQRM-HQCQNFTQSA-N 350.458 4.002 30 1 FIEF COc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586909512 GNXHCVIYMKBRDM-NRFANRHFSA-N 356.466 4.221 30 1 FIEF CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587051686 SNUMKYLAYFHTKR-UHFFFAOYSA-N 374.231 4.398 30 1 FIEF CSc1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587532111 LDHUYEZCPDWNGB-SFHVURJKSA-N 350.443 4.260 30 1 FIEF N#Cc1ccc2c(c1)CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573202 SDGBFEAFUKJOIC-NFBKMPQASA-N 369.376 4.067 30 1 FIEF C#C[C@]1(Cc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812818 KWQAFNZQITYAFA-ORAYPTAESA-N 358.254 4.194 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCN2 587884698 QPCVASOQBXKFPD-UHFFFAOYSA-N 373.283 4.062 30 1 FIEF CC(C)=CCOc1c2occc2c(OC[C@H]2OC2(C)C)c2ccc(=O)oc12 1857580012 ZKSPPVXBDASREA-OAHLLOKOSA-N 370.401 4.440 30 1 FIEF C=CC[C@@H]1[C@H](C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN1S(=O)(=O)c1ccc(C)cc1 61959003 JBEPMHJRGKOZNS-MRXHPDPQSA-N 359.535 4.242 30 3 FIEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@@H]2c2ccccn2)N(c2cccc(C)c2)N1 104007151 ATPMRSUXHMUNLW-JOCHJYFZSA-N 370.456 4.192 30 3 FIEF COc1ccc(-c2c(CO)n(Cc3ccccc3)c3ccc(C#N)cc23)cn1 299824837 XRCUMCAXZPLGLK-UHFFFAOYSA-N 369.424 4.124 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=NCl)C=C2)N1 587704912 LBTIJNJOZOWDFF-WXMRUQJCSA-N 355.638 4.039 30 1 FIEF Cc1cccc([C@]2(C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587732324 LDNKIDCHYBHZFF-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=Cc2ccccc2C1 587890973 HLMNSBKLQHFTBF-UHFFFAOYSA-N 356.252 4.295 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1F 587893868 ICNMKPLLOIMOOY-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF C/C(Br)=C1\Nc2ccccc2C(=O)N1c1ccc(C#N)cc1 957560647 RFWJAYSTLQLZGN-WJDWOHSUSA-N 354.207 4.214 30 1 FIEF COc1cccc(C=NCCNc2ccnc3cc(Cl)ccc23)c1O 1857743666 DJKOAAPUWIRSGM-UHFFFAOYSA-N 355.825 4.133 30 1 FIEF Cc1cc(N/C(=N\c2nnc(C)s2)NC(C)(C)C)c2ccccc2n1 26158229 UGMBCCDANMKCFZ-UHFFFAOYSA-N 354.483 4.191 30 1 FIEF CN1CC(/C=C/C(=O)c2ccccc2)=C(/C=C/C(=O)c2ccccc2)C=N1 29129121 XSGYKUSZTREXKM-QUMQEAAQSA-N 356.425 4.092 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c(OCc2cccc(F)c2)n1 72184612 CDHMKCSQXVZQFY-DBBDXASCSA-N 371.456 4.222 30 1 FIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccc(C)o1 101895987 HZTWOFYKMYMTPN-CQGUWYRNSA-N 357.406 4.122 30 1 FIEF CC1(C)C[C@@H](Nc2cccc(F)c2)C2=C(O1)C(=O)c1ccccc1C2=O 103267492 XWBMEEYAXWKNQZ-MRXNPFEDSA-N 351.377 4.138 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CC(F)(F)C2)N1 587722912 UKFNDXALOHHXJL-ABKXIKBNSA-N 373.216 4.277 30 1 FIEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1cccc(C#N)c1 587861671 BLAVZNHMBGYALZ-UHFFFAOYSA-N 371.318 4.138 30 1 FIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OC(F)F 587914565 CNWMXNWBGAGKNH-UHFFFAOYSA-N 366.747 4.136 30 1 FIEF C/C(=N\N=C1/SCC(=O)N1Cc1cccc(Cl)c1)c1cccs1 653912884 NWBMWFQUPGZQIR-DZKKHAQYSA-N 363.895 4.257 30 1 FIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2ccc(OC)c(OC)c21 1857594920 IZHFEINJPJNEST-UHFFFAOYSA-N 361.438 4.077 30 1 FIEF C=C[C@](C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](O)[C@H]1C)C(C)(C)CCC2 38298629 HEUKTFJGHNRGIR-ASKKKEJKSA-N 364.526 4.159 30 1 FIEF biogenic,in-vitro CN(/C(=N\O)c1cccnc1OCc1cccc(F)c1)C1CCCCC1 72184710 GEBWLOWBQMNMDG-NMWGTECJSA-N 357.429 4.200 30 1 FIEF COC(=O)/C(=C/c1ccc(Cl)cc1)CS/C(N)=N\c1ccccc1 95558305 GPLNNAOLRWHVFI-SDNWHVSQSA-N 360.866 4.276 30 1 FIEF O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]12 138023561 JXTBELKWIIAVQB-GCJQMDKQSA-N 362.266 4.141 30 1 FIEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253635887 USBAFPHMCLKQER-RJSNXBBLSA-N 352.474 4.226 30 1 FIEF C#CC[S@](=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 299807306 WBFVEAIDIZELDZ-GQSYNGNISA-N 358.547 4.269 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C#Cc2ccccc2)N1 587814970 JKBUEAZCIAFXTE-DJJJIMSYSA-N 358.254 4.389 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(C2CC2)N1 587815781 QDLKXGVCCQMJET-GTNSWQLSSA-N 354.263 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OC(F)F)c1 587915430 QOIBBUBSKILKNJ-UHFFFAOYSA-N 352.720 4.048 30 1 FIEF Cc1cccc(NC(=O)Nc2ccc(C#Cc3ccc4nccn4n3)cc2)c1 1772608183 RUTCUMBDVHNVLK-UHFFFAOYSA-N 367.412 4.082 30 1 FIEF O/N=C(\NC1CCCC1)c1ccc(Oc2cccc3c2CCCC3)nc1 72103808 SLRGTJHMUFCFJS-UHFFFAOYSA-N 351.450 4.421 30 1 FIEF CCCCCC[C@@H]1O[C@@H](OCC(C)C)C=C(CN2CCCCC2)C1=O 103168940 YQFNZVHHPHJTDJ-VQTJNVASSA-N 351.531 4.336 30 1 FIEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595858 PCEXDZSKYPFSRU-REWPJTCUSA-N 372.376 4.107 30 1 FIEF C#Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601179 FNCXKDFLVDBBLR-REWPJTCUSA-N 356.377 4.251 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)cc2C#N)N1 587731293 YYHGRBOLMIKJLS-HUTHGQBESA-N 363.205 4.223 30 1 FIEF C#CCOc1ccccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587789896 DTCPRRLHIMQGMT-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cn(C(C)(C)C)nc1Br 587912937 BQHWZQQCQUVENO-UHFFFAOYSA-N 367.674 4.462 30 1 FIEF O=C(/C=C/c1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(Cl)cc1 1857748420 UIONKHNGZRFICQ-VOTSOKGWSA-N 352.777 4.355 30 1 FIEF Cc1cc(N/N=C\c2ccc(Cl)cc2)nc(NCc2ccccc2)n1 33704766 DMGILJRCIFDWJJ-XKZIYDEJSA-N 351.841 4.497 30 1 FIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC3CCCC3)cc2)s1 36185009 VRAXRLXICUHWFA-CQSZACIVSA-N 370.474 4.133 30 1 FIEF N#Cc1c(-c2ccccc2O)cc(-c2cccc(Br)c2)nc1O 45289065 PVCXESRPUYPBNH-UHFFFAOYSA-N 367.202 4.461 30 1 FIEF C=C1CC[C@@H](C)[C@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C\1C(=O)O 95786162 AQUDFOQNDLVDOV-YXLIDSDKSA-N 360.450 4.172 30 1 FIEF CSc1nnc(SC2=C(O)C[C@H](c3ccccc3)CC2=O)s1 299830971 HUHJNCOYUMWKFP-JTQLQIEISA-N 350.490 4.268 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2c(c1)CCC2 587876931 QLHNXVGNFDLROV-UHFFFAOYSA-N 372.295 4.387 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccs2)N1 587845290 DMDMZJWXWFJCFV-HWPZZCPQSA-N 365.271 4.341 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2c(C)cnc(Cl)c2[nH]1 587228651 VVADKMYFCTWLHH-UHFFFAOYSA-N 350.894 4.329 30 1 FIEF C[C@]1([C@@H](C#N)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573542 ZNOQBCFQVBUDLG-XTQVGHSUSA-N 371.392 4.420 30 1 FIEF C#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587558396 RQZBZFCTPACWDA-KNQAVFIVSA-N 360.340 4.216 30 1 FIEF Cc1ccnc(/N=C/c2nc(-c3ccccc3Br)oc2O)c1 13116686 SFOJPNZKNUDNME-DJKKODMXSA-N 358.195 4.264 30 1 FIEF Cn1c([C@](O)(c2ccccc2)c2ccc(Cl)cc2)nc2ccc(C#N)cc21 1857603116 VHFCADKLFGVFNN-QFIPXVFZSA-N 373.843 4.383 30 1 FIEF CN1Cc2ccc(/C=N/Nc3ncnc4sc(C(C)(C)C)cc34)cc2C1 45350909 WFMMLNBSFCDRIG-NUGSKGIGSA-N 365.506 4.380 30 1 FIEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc(Cl)cc2)cc1 66122793 QIIYXYNIDJTHQG-JOCHJYFZSA-N 374.827 4.061 30 1 FIEF Cc1cc(Cl)cc2c1N(C)C(=O)/C(=C(/S)N(C)c1ccccc1)C2=O 101258828 WFCMGYKVSZORMD-XDJHFCHBSA-N 372.877 4.085 30 1 FIEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OC)c1 103543905 IRZWWZQNEOFVKY-PNBGARPFSA-N 371.433 4.162 30 1 FIEF Cc1cc(-c2n[nH]c3c2[C@H](c2ccsc2)[C@@H](C#N)C(=N)O3)c(C)s1 169691056 XENHWTUOYMECEJ-CHWSQXEVSA-N 354.460 4.458 30 1 FIEF CS(=O)(=O)c1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O 299823940 CHLFTWQQOQUQIW-AWEZNQCLSA-N 374.483 4.099 30 1 FIEF C=C(C)[C@H](C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(OC)cc1O 299865844 UTBAEMNJRZMMST-WLRWDXFRSA-N 370.401 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1C(=O)N(C)OC 587900619 PAQJWGPMNCUXPG-UHFFFAOYSA-N 364.228 4.035 30 1 FIEF COC(=O)[C@@H](C)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C 587902599 ZXSCCGCDWCSJBB-CQSZACIVSA-N 357.837 4.030 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C=O)cnc2C)cc1 587906850 VSKWAWWJLCILCS-UHFFFAOYSA-N 350.805 4.055 30 1 FIEF C=CC[C@H]1C[C@]2([C@H](CC)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1857547464 IHGQKLLXENXXED-GSHUGGBRSA-N 372.461 4.065 30 1 FIEF CC1=CC(=O)CC(n2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)c2C)=C1 1857611537 RNFJZJHXHZDIRZ-UHFFFAOYSA-N 364.489 4.255 30 1 FIEF C=C(C)[C@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)C(C)=CC 2356685813 GHQLCPORHKRFDJ-SFHVURJKSA-N 368.385 4.372 30 1 FIEF C=CCc1c(OCCCNC(C)C)ccc2oc3ccccc3c(=O)c12 78937552 NZEPLPVSYIYMMM-UHFFFAOYSA-N 351.446 4.442 30 1 FIEF in-vitro CSCCN/C(=N\O)c1ccc(C)nc1Oc1cccc(C(C)C)c1 72186384 ICOAGNLFTVEVAB-UHFFFAOYSA-N 359.495 4.394 30 1 FIEF O=C(/C=C/[C@H]1CCC=C[C@@H]1CO)CCc1ccc(O)c(OC2CCCC2)c1 85625173 KCKUEEAWIALEGN-XNNVRVGISA-N 370.489 4.346 30 1 FIEF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@H](c1ccc(C#CC(C)(C)O)s1)CC2=O 587493431 HGVJPCPQPGNORK-SFHVURJKSA-N 370.470 4.235 30 1 FIEF C=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OCC=C)c1 587400902 SIDVOGIRHLJTCH-NRFANRHFSA-N 365.429 4.413 30 1 FIEF C#CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587594513 LOOYDXHCBAIXHB-OFNKIYASSA-N 372.376 4.107 30 1 FIEF Cn1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587889030 UGMMGBYIZMXFOZ-UHFFFAOYSA-N 371.267 4.196 30 1 FIEF C=CCc1cc([C@H]2N[C@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC 963636412 QSHWGFSSTNMEII-IQMFZBJNSA-N 367.489 4.455 30 1 FIEF CC(=O)O[C@]1(C)CC/C=C(/C)C[C@H]2O[C@@H]1[C@H]1[C@@H]2[C@@]2(C)O[C@H]2C[C@@H]1C(C)C 205845472 KHIPJUCFZWYTTF-ARSXRDGKSA-N 362.510 4.272 30 1 FIEF CC(=O)c1ccc(NC(=O)O/N=C2\CCCC3=C2[C@@H]2CCC[C@H]2N3)cc1 40575707 SPTUVAYEZUTZAM-CCPSXUOJSA-N 353.422 4.004 30 1 FIEF N#Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)n(-c3ccccn3)n2)cc1 43017496 KKMMLNXHIRFDEW-UHFFFAOYSA-N 366.380 4.202 30 1 FIEF CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2ccc(O)cc2)=C1O 101652259 XZNYIBDRNJIFES-SSDVNMTOSA-N 363.369 4.341 30 1 FIEF N#Cc1ccc(-c2cc(C(=O)O)nn2-c2ccc(Cl)c(Cl)c2)cc1 299860311 JAQLTDFTXZMCCL-UHFFFAOYSA-N 358.184 4.416 30 1 FIEF C=CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1CC=C 587441073 CMWFNXMZLLGVBW-WZONZLPQSA-N 362.425 4.477 30 1 FIEF CC(C)C1=CC[C@H](C(=O)NCc2cc(F)cc(F)c2)[C@@]12C=CC(=O)CC2 653797720 DEQFLNYLNGXVDV-TZIWHRDSSA-N 359.416 4.089 30 1 FIEF C=CCN1C(=O)[C@]2(O[C@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 36381977 RUTZFVNVRSJPBL-SPKLELGKSA-N 374.278 4.322 30 3 FIEF O=C1Nc2ccc(Cl)cc2N(CC2CC2)[C@@]1(C#CC1CC1)C(F)(F)F 3963047 KXJOWNIBEHZJJX-QGZVFWFLSA-N 368.786 4.223 30 1 FIEF Cc1nc2cc(/C(O)=N/Cc3cccnc3)ccc2n1-c1cccc(F)c1 50538996 GDYNLBRSFIUSCN-UHFFFAOYSA-N 360.392 4.373 30 1 FIEF C/C(=N\n1c(-c2ccccc2)nc2ccccc2c1=O)c1ccc(O)cc1 64550018 ALDJQESLQOLTMV-BUVRLJJBSA-N 355.397 4.041 30 1 FIEF CCCOc1ccc(C#Cc2ccc([C@H](C)NC(C)=O)cc2)c(OC)c1 169706142 IRDTZLIMARJDBG-INIZCTEOSA-N 351.446 4.081 30 1 FIEF CCCCCCCCCCCCCC[C@H](N)C(=O)N(O)CC[N+](C)(C)C 64573164 GNCQKWDLAZKFAV-FQEVSTJZSA-N 372.618 4.329 30 1 FIEF C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1ccncc1 100703490 ATOUIBKNTMFEPU-CQSZACIVSA-N 366.446 4.069 30 1 FIEF CC(=O)O[C@@H]1/C(C(C)C)=C/C=C(\C)CC/C=C(/C)CC[C@@H]2O[C@]2(C)[C@H]1O 169290555 UCGNKVNJSKHNBJ-KIVHSQLDSA-N 362.510 4.486 30 1 FIEF COC1=CC(=O)C2=C(C[C@H]3[C@](C)(CC[C@@H]4C(C)(C)CCC[C@@]43C)O2)C1=O 238756711 HFBFVIXWFQKASY-YAKVFXAGSA-N 358.478 4.344 30 1 FIEF CC[C@@H](C)/C=C(C)\C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 238763217 RUYOCRHCIKMVOH-VVENFLBTSA-N 353.418 4.184 30 1 FIEF N#Cc1cccc2nc(COc3ccccc3C3SCCS3)[nH]c12 587040249 GPHQLLNJFJFKDH-UHFFFAOYSA-N 353.472 4.492 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2cccnc2)N1 587775540 ROBKCLKEHRQQIZ-KZULUSFZSA-N 374.257 4.065 30 1 FIEF COC(=O)c1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907936 XNOZVUQVZMDBNU-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Cl)nc(Cl)nc2c1 587910403 YYEXOLJWTHKDCF-UHFFFAOYSA-N 364.619 4.393 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)OC(C)(C)C)n1 587910525 GCXJBCLPHJVGRW-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@@H](O)C(F)(F)F)ccc1OC 587912575 KVBFCELCRNRVBO-QGZVFWFLSA-N 370.754 4.353 30 1 FIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)C)[C@H](OC)O[C@@H](OC)[C@H]12 2356433499 LKDFPVGNFJBDEC-ISMARYCFSA-N 362.510 4.380 30 1 FIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N(C)Cc3ccco3)cn2)c1 72186014 KUSZETOTFPYNQQ-XDOYNYLZSA-N 351.406 4.352 30 1 FIEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)[C@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C 73315352 MHUSDNCLXWFRLU-QWAHATTPSA-N 371.477 4.085 30 1 FIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2CO)n1 95897722 OJTGKSLRGSSVTQ-AQNXPRMDSA-N 365.502 4.130 30 1 FIEF CCOC(=O)C(=O)C/C=C(\Sc1ccccc1)C(=O)c1ccccc1 169712682 CWFLWAXBVVMXEY-JXAWBTAJSA-N 354.427 4.068 30 1 FIEF N#Cc1cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2cc1C(F)(F)F 586878254 BRNDAUOYLFKOLC-WAYWQWQTSA-N 357.291 4.322 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3ccccc3OCc3cscn3)[nH]c12 587028958 CJZOMZIMVAHKPO-UHFFFAOYSA-N 367.821 4.185 30 1 FIEF C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574804 YXHVKUPHPNYIFA-DENIHFKCSA-N 357.365 4.141 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(C(=O)O)co2)c(F)c1 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CC1=CC[C@H](C(C)(C)NC(=S)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)CC1 169312765 KUCPGPJXSHDKDO-YIRPMMGJSA-N 374.510 4.308 30 1 FIEF COC(=O)c1ccccc1SC1=C(O)C[C@@H](c2ccccc2)CC1=O 299832479 MFXCGRIYZCJUBA-CQSZACIVSA-N 354.427 4.482 30 1 FIEF C#CCC1(c2nc3cccc(I)c3[nH]2)CCCCC1 586877545 CWXPTOISRNTBRL-UHFFFAOYSA-N 364.230 4.393 30 1 FIEF N#Cc1cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1C#N 587074828 CXOAQIJTQJGSGK-LJQANCHMSA-N 361.836 4.297 30 1 FIEF C#CCOc1c(OC)cccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587483679 RPGDOWMUOAGYPK-HXUWFJFHSA-N 366.413 4.072 30 1 FIEF Cc1cc(C)cc([C@@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604605 XIDHCBUGKOSGON-NFBKMPQASA-N 374.392 4.065 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1OCC(C)C 587899755 DEFHPWLWDZKVEX-UHFFFAOYSA-N 374.824 4.274 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@H]2NCCS2)c1 587921116 STXRGUBMZRIQQL-IBGZPJMESA-N 359.878 4.092 30 1 FIEF C[C@@H](C=O)CCCCCC[C@@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356291926 HBBDDAOMYFUAHX-MOPGFXCFSA-N 374.501 4.306 30 1 FIEF CC(=O)OCC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@]3(C)O[C@H]3CC1)C2(C)C 2356638505 GXUUJFVYGVUSPX-PAPPXSOASA-N 364.526 4.401 30 1 FIEF CS(=O)(=O)Nc1ccc(Nc2cc(N=[N+]=[N-])nc3ccccc23)cc1 169347082 AJXQJSHGMDQSEO-UHFFFAOYSA-N 354.395 4.292 30 1 FIEF Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O 169686846 YRHZCERDJPAPKP-KEBDBYFISA-N 370.796 4.095 30 1 FIEF Cc1ccc(O)c(/N=C/c2c[c-](Cc3ccccc3)cc([N+](=O)[O-])c2=O)c1 169688292 NAOADAQSHCVRBN-LPYMAVHISA-N 361.377 4.029 30 1 FIEF C=C[C@@H](C)[C@H](C[C@H]1[C@](C)(O)C(=O)C[C@H]2C(C)(C)CCC[C@@]21C)OC(C)=O 238767944 KTEZAHZCOCTCFS-JPGCNHDSSA-N 364.526 4.303 30 1 FIEF Cc1ccc([C@H](C#N)[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573124 XTHQDEAQFJNIQD-KPDCDPCYSA-N 371.392 4.338 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CCCC2)N1 587730560 FVMSVROHSNTAIQ-PIGZYNQJSA-N 351.263 4.422 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCCN2 587888051 HBFAEAXVCABRFT-UHFFFAOYSA-N 373.283 4.062 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)cc1F 587894184 ULOPQXAXPLWASW-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](OCCO)[C@]4(C)[C@H]3CC[C@]12C 2356549844 HPVUKSCMRWPYFL-IAGSUROFSA-N 360.538 4.388 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@@]23C)C1=O 2356564004 QPRNTNCJNLAVDW-WTNAPCKOSA-N 356.462 4.264 30 1 FIEF O=C(/C=C/c1ccc(/C=C/C(=O)c2ccc(Cl)cc2Cl)o1)NO 40893033 SFUBGQMBVDXPJZ-NSLJXJERSA-N 352.173 4.001 30 1 FIEF CC(=O)OC[C@@]1([C@@H]2CO2)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]23C)O1 238776691 QLFSWDVLYHGOBQ-KJYHQLEASA-N 364.526 4.499 30 1 FIEF C=CCOc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2(C)C(=N/O)/C(=N/O)C[C@@H]12 4897107 LHJLDYOKYNLKHZ-UBPZBWGCSA-N 352.434 4.298 30 1 FIEF in-vitro Cc1cc(Cl)c(Nc2nc(Cl)cn([C@H](C)C3CC3)c2=O)cc1C#N 43074820 MGEHVYLQBJLVAG-SNVBAGLBSA-N 363.248 4.445 30 1 FIEF CN(C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C1CCCCC1 68574403 JLPBAEAWLNRQDL-UHFFFAOYSA-N 359.232 4.451 30 1 FIEF biogenic C=C1CC[C@@H](C)[C@@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C\1C(=O)O 95786164 AQUDFOQNDLVDOV-DAKXJKLGSA-N 360.450 4.172 30 1 FIEF Cc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1C#N 587188137 OQDQJNUCLCXDHT-UHFFFAOYSA-N 363.376 4.185 30 1 FIEF Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)o1 587567581 DZOKSBNRISTIAW-GHTZIAJQSA-N 361.353 4.064 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2C#N)N1 587732793 MTAUHIRYBDHOOE-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF C[C@@H](C=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883148 YOSOJYJIUSPCNS-AWEZNQCLSA-N 374.267 4.006 30 1 FIEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\N1CCCC1)C2=O 263591900 BLPWZFDTYUVONX-FGAJMPRKSA-N 369.549 4.469 30 3 FIEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C 14762514 ALGFNVZQNNGHPA-YRNVUSSQSA-N 354.402 4.217 30 1 FIEF endogenous,in-man C#Cc1cc(CN2CCN(c3ccccc3OC)CC2)c2cccccc1-2 95558448 HNCOLMVXXZHGHT-UHFFFAOYSA-N 356.469 4.104 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118932998 IIBBPMXKNCZEIK-HERKVZFTSA-N 350.458 4.002 30 1 FIEF CCCc1c(O)ccc2c1O[C@]1(C=C(OC)C(C(C)(C)C)=CC1=O)CC2=O 587476946 GVMDYSKGPQNXAZ-QFIPXVFZSA-N 370.445 4.134 30 1 FIEF Brc1cccc(-c2csc(N/N=C/c3cccnc3)n2)c1 1857645539 VTNXLYSKKBVEAE-GIJQJNRQSA-N 359.252 4.414 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(N)=O)CC[C@@]23C)C1 2356477326 ROGOIRNZFGWBLA-XZKAFTKBSA-N 359.510 4.149 30 1 FIEF Oc1ccc(OC(F)(F)F)cc1/C=N/N=C(\S)Cc1ccccc1 13589612 MJSFIBFJJGAFGE-KEBDBYFISA-N 354.353 4.196 30 1 FIEF C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2O)c(OC)cc1O 66259029 UYRRMZSSCNIGNC-RMKNXTFCSA-N 354.402 4.172 30 1 FIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@H](O)c1ccc(Cl)cc1 72115005 CKZQTFPHFLLTDY-SFHVURJKSA-N 350.809 4.135 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)N=C(SC)[C@@H](C#N)[C@H]1c1ccco1 169691136 HKDVDXVINDUFIG-HOCLYGCPSA-N 366.442 4.252 30 1 FIEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)n3ncnc3n2)c(C)c1 299824839 HZEFYBUAKAJSJM-UHFFFAOYSA-N 370.416 4.457 30 1 FIEF C=CC[C@H]1C[C@]2([C@@H](CC)Cc3ccc(OC)c(OC)c3)OCOC2=CC1=O 1857547465 IHGQKLLXENXXED-PNLZDCPESA-N 372.461 4.065 30 1 FIEF CC(=NO)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 1857626320 XRIBCZBNOYMDRN-QWLXMNPYSA-N 358.482 4.425 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@H]12 2356437503 VAIRPKPEPRJXML-KOVVAJLHSA-N 374.477 4.030 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(O)CC[C@H]1OC(C)=O 2356453547 CDRWIAOABOJFQY-HKHBUPFLSA-N 362.510 4.031 30 1 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C 263591123 DAJBMKKLLJTPAS-KCTPXNJMSA-N 360.498 4.217 30 3 FIEF Cc1cc(Oc2ccc(/C(=N/O)n3ccnc3C)cn2)cc(C(C)C)c1 72180959 DHBVULDDMVZCBI-ATJXCDBQSA-N 350.422 4.495 30 1 FIEF Cc1cnc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)s1 143584817 OHNMSVDBMAUKJJ-UHFFFAOYSA-N 362.462 4.124 30 1 FIEF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587735060 UUISIDMRRICRNV-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF Cc1ccc(-c2cc([C@@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1C#N 1857616137 GVJYFSBUVHFOFK-JTHBVZDNSA-N 357.457 4.257 30 1 FIEF C=CCc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)O2 2356284320 WXMBHKUHLKFVCT-RNODOKPDSA-N 356.418 4.342 30 1 FIEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(C(C)C)C=C3C(=O)C[C@@H]21 2356330528 SKCNBQAOEARCNB-VOFPXKNKSA-N 362.510 4.059 30 1 FIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 101916830 QLCYSVYRXFUBPX-ONZPZFSWSA-N 354.450 4.479 30 1 FIEF CCCCCCCC1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3 199901908 OKKLHEXQQOCIFR-UHFFFAOYSA-N 356.418 4.377 30 1 FIEF CCCOc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br 587021379 LGJHNWYQSKJAJB-UHFFFAOYSA-N 363.240 4.109 30 1 FIEF C#CCOc1cccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587789476 CXKIJEYLWAOJSL-BLVKFPJESA-N 374.253 4.224 30 1 FIEF COC(=O)c1cc(F)c(C#Cc2cc(Cl)ccc2OC)cc1Cl 587915801 UTXSTZKPAORKGS-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1c[nH]c(=N)s1 587920243 AVKYZOIUEVLKLP-UHFFFAOYSA-N 354.862 4.208 30 1 FIEF CCOc1ccccc1OC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21 103918138 NPJQIOHCRGVDEZ-LTGZKZEYSA-N 358.397 4.243 30 3 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1N[C@H]1CCCC[C@@H]1O 587902800 PNWUBPFJMVNXKR-PMACEKPBSA-N 355.865 4.464 30 1 FIEF C#Cc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587816540 ZJGHFKNMVMGDOU-CWTRNNRKSA-N 358.254 4.367 30 1 FIEF N#Cc1cc2nc(-c3cnc4c(F)cccc4c3N)[nH]c2cc1C(F)(F)F 587176982 YDWGNNPCAWANCO-UHFFFAOYSA-N 371.297 4.390 30 1 FIEF CC(C)[C@@H](c1nc2ccc(C#N)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587197613 KMIZQYNUPCNPLD-IBGZPJMESA-N 362.433 4.400 30 1 FIEF C=CCOc1ccc(Cl)cc1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419264 KPOOBDNMGAFZER-QRWLVFNGSA-N 356.805 4.402 30 1 FIEF CN1CCc2ccc(C#Cc3ccc4c(Cl)c(CN)sc4c3)cc2C1 72109294 GIVUPRNLMTVSBP-UHFFFAOYSA-N 366.917 4.401 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc([N+](=O)[O-])cc1)CC2=O 587472915 OIQHMQZODVSHPD-FQEVSTJZSA-N 366.373 4.027 30 1 FIEF N#Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F 587559818 ZCHBOPZPESFPOF-RXVVDRJESA-N 361.328 4.106 30 1 FIEF Cc1ccc([C@@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587729048 BRZNYNNLGOIHEV-KZULUSFZSA-N 359.242 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC1(CO)CCC1 587902804 POPUNXGXLCHUFJ-UHFFFAOYSA-N 356.849 4.290 30 1 FIEF O=C1N/C(=N/Cc2ccccc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 1772639003 ULIHHNHJVKUBQD-DHDCSXOGSA-N 373.821 4.008 30 1 FIEF C=C[C@@H](CC)c1c(OC)cc2oc3ccc(OC)c(OC)c3c(=O)c2c1O 2356620514 VQWYVGSKNQTPAC-NSHDSACASA-N 370.401 4.357 30 1 FIEF S=C(N/N=C/c1ccc2[nH]ccc2c1)Nc1ccc(Br)cc1 2382224616 IYNYQKIFBCMFLF-VXLYETTFSA-N 373.279 4.251 30 1 FIEF Cc1ccccc1NC(=O)[C@H](C)SC1=CC(=O)c2ccccc2C1=O 28457777 GTNCYKONCLPMLM-ZDUSSCGKSA-N 351.427 4.018 30 1 FIEF CC(C)c1cccc(Oc2cc(/C(=N/O)NCc3cccnc3)ccn2)c1 72102960 KMOOIGFMVRXLAA-UHFFFAOYSA-N 362.433 4.318 30 1 FIEF CCCCCCCCCCCCN/C=c1\[nH]/c(=C2/C=CC=N2)cc1OC 100305349 COJSAWCEMIOIHH-RBUFKYLESA-N 357.542 4.021 30 1 FIEF in-vitro CC(C)CN1c2ccc(/C=C/C(=O)NO)cc2N[C@H]1CCc1ccccc1 169684674 LNJOLZZYVQPVEC-QYFOZDBKSA-N 365.477 4.052 30 1 FIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(O)c2)cc1 221103385 RHVSVOZUCDLUHH-OUKQBFOZSA-N 365.392 4.133 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Sc1ccc(F)cc1 473093985 UPFMDHBEQFAVJK-IBGZPJMESA-N 354.402 4.272 30 1 FIEF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587573873 UVNAFRKPROMNLA-UGKGYDQZSA-N 357.365 4.275 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)c3ccccc32)N1 587832683 ZXFHPYWQELJKLA-JEOXALJRSA-N 372.237 4.119 30 1 FIEF CC[C@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)N1CCNCC1 587906147 SCAJZBCPYBDCQJ-OAQYLSRUSA-N 368.908 4.105 30 1 FIEF C[n+]1c2ccccc2n2c3ccccc3c(NCc3ccco3)c(C#N)c21 1653905 MNORSAAYUUXCOJ-UHFFFAOYSA-O 353.405 4.147 30 1 FIEF C/C(O)=N\c1cccc(-c2cnc3ccc(-c4ccc(CO)cc4)nn23)c1 74385892 NRDGGOPQVLLAOP-UHFFFAOYSA-N 358.401 4.164 30 1 FIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)[C@@H]1C2 140412178 YORGMIJPUNVMJR-ZFIQOTGKSA-N 367.876 4.434 30 1 FIEF COc1cc(/C=C\C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 221017145 XHBJLRFVAGPAOY-UITAMQMPSA-N 354.402 4.217 30 1 FIEF Cc1cccc(S[C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)c1 473089751 LSADVGQPIFHTLZ-HXUWFJFHSA-N 350.439 4.441 30 1 FIEF CC(C)[C@H](C)c1cc2c(N/N=C/c3nc([C@H](C)N)cs3)ncnc2s1 474608467 MDKJRBHORJLFLZ-LMFZVRFLSA-N 374.539 4.373 30 1 FIEF C#CCOc1ccc(OC)cc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587524534 RYBLEDVSEMPDEC-JOCHJYFZSA-N 362.425 4.293 30 1 FIEF Cc1ccc([C@]2(C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587729052 BRZNYNNLGOIHEV-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1C(=O)O 587914533 IMVWCZVVUISYST-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccccn2)ccc1C#N)C(=O)O 13558055 BRQHOFBHPKKIHA-NRFANRHFSA-N 374.396 4.045 30 1 FIEF CCc1c(C#N)c(-c2ccc(-c3cccc(C#N)c3)cc2)c(C(=O)O)n1C 38147769 RXPDWHUHHQMZGM-UHFFFAOYSA-N 355.397 4.363 30 1 FIEF CCCCCCC/C=C/C(=O)CCCCCCCC(=O)NCC(=O)O 66098235 LKBSIBMBZVTRCC-SDNWHVSQSA-N 353.503 4.404 30 1 FIEF Cc1cc(Cl)cc(C)c1Oc1ccc(=O)n(Nc2cccc(C#N)c2)n1 72118202 KVHUFRLVFYRNNZ-UHFFFAOYSA-N 366.808 4.053 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)[C@H]3C[C@@H]3C)cc2)cc1 169706252 PMCMVIAXYIKEMC-IXFSTUDKSA-N 361.485 4.188 30 1 FIEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 299806467 RRHHMFQGHCFGMH-PTNIGDQOSA-N 354.490 4.450 30 1 FIEF C=CCc1cccc2nc(C[C@@](O)(c3nc(C)cs3)C(F)(F)F)[nH]c12 587094221 NGYTTXMFLMTQDY-MRXNPFEDSA-N 367.396 4.049 30 1 FIEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3ccc(C#N)cc3[nH]2)c1 587242625 XNNDLQQUZIWNRJ-UHFFFAOYSA-N 350.378 4.154 30 1 FIEF C=C1CC([C@@]2(C3CCOCC3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587483327 FGMBJUMOFJJADV-QFIPXVFZSA-N 356.462 4.442 30 1 FIEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514190 VWNPKVBZVYBUDB-IUZFBFHQSA-N 367.489 4.104 30 1 FIEF C#CCOc1cccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587795611 RLBUFEOKVSXYAD-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(C=O)c(N(C)C)[nH]c2c1 587907165 FLGAQMXOFANCDH-UHFFFAOYSA-N 352.821 4.108 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2n[nH]cc2c1 587911933 YMCWPFAYAFSIJH-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC=C(C)CC[C@@H]3O[C@@]31C)CC[C@@]2(O)C(C)C 2356621696 NGPNCNNGYDQGNF-BGJURXJTSA-N 364.526 4.399 30 1 FIEF COc1ccc([C@H]2CC(=O)C=C(c3ccc(NC(C)=O)cc3)C2)cc1OC 36388297 COYKQDXGCNWJPP-GOSISDBHSA-N 365.429 4.192 30 3 FIEF CCC/N=c1\c(/N=C(\O)Nc2ccc(F)cc2)c(O)oc2ccccc12 103706838 YUMBGJFYUPEBQP-PGMHBOJBSA-N 355.369 4.246 30 1 FIEF N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1 28569624 OXRXBJGSNZVEPW-UHFFFAOYSA-N 365.318 4.349 30 1 FIEF Cc1ccc(N(C)/C(S)=C2/C(=O)c3cc(Cl)ccc3N(C)C2=O)cc1 26486945 AHBMMARSPQBXNA-KNTRCKAVSA-N 372.877 4.085 30 1 FIEF CC1=C[C@H]2CCC3=C(O)[C@@H](C)[C@@H](OC3=O)C(C)=CCC=CC(O)=C2C1=O 2356852727 QTBFSIPIEONCQB-JZKQVHKSSA-N 356.418 4.004 30 1 FIEF N#Cc1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccc(Br)cc1 198474456 ZVKCKQXQAAWPLB-UHFFFAOYSA-N 366.218 4.129 30 3 FIEF CCCc1c(O)ccc2c1O[C@H](c1sc(N)c(C#N)c1Cl)CC2=O 587489134 AYODGNWTCMMTRO-ZDUSSCGKSA-N 362.838 4.220 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Br)cnc3F)nc2c1 587177924 HDNXCGINRIIYIK-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cnccc12 587888409 MBCJMOKFOSPRJY-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF Cc1cccc(S)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896326 KYVNSNIDBMVKOB-UHFFFAOYSA-N 364.297 4.301 30 1 FIEF CC(=O)O[C@@H]1/C(C(C)C)=C/C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1O 169290556 UCGNKVNJSKHNBJ-NKOARLNRSA-N 362.510 4.486 30 1 FIEF C=C(C)[C@H]1Cc2cc3c(cc2O1)CCN[C@H]3Cc1ccc(OC)c(OC)c1 27558261 QFNNXAZCHQEGBZ-PZJWPPBQSA-N 365.473 4.013 30 1 FIEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)NC1CCCCC1 29490045 BYKYCYFFTUSTPW-KRWDZBQOSA-N 374.579 4.419 30 1 FIEF CC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(C)cc1 40392186 PHCBVLICQLPVEQ-LFQSBUTJSA-N 367.474 4.474 30 1 FIEF CC(C)c1cccc(Oc2cc(/C(=N/O)NCc3ccncc3)ccn2)c1 72100959 HYLMQJZYHBZDCU-UHFFFAOYSA-N 362.433 4.318 30 1 FIEF COc1ccc2c(=O)cc(-c3ccccc3)oc2c1C1=COC(C)(C)C1=O 142993206 IJRSTLGZIYDKHD-UHFFFAOYSA-N 362.381 4.187 30 1 FIEF CCOc1nn(-c2ncc(C3CC3)cc2C#N)c(C)c1Cc1ccccc1 473102896 LLQOHZNAKCLCOT-UHFFFAOYSA-N 358.445 4.314 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(C(F)(F)F)cc1N 587913722 DSGCBEQAUXMUIQ-UHFFFAOYSA-N 350.727 4.221 30 1 FIEF CCN(CC)CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 13825093 PJKYHHVIWZMUCA-HSZRJFAPSA-N 355.522 4.149 30 1 FIEF COc1ccccc1N/C(S)=N\N=C1\CC(C)(C)Oc2ccc(O)cc21 35241006 OIGCEPOHCUFFRN-QNGOZBTKSA-N 371.462 4.064 30 1 FIEF CC1(C)CCC[C@@]2(C)c3coc(C4=C([N+](=O)[O-])C(=O)C=CC4=O)c3CC[C@H]12 49877654 UUXNLPCCGUNFPH-IERDGZPVSA-N 369.417 4.006 30 1 FIEF C/C(O)=N\c1cccc(-c2ccc3ncc(-c4ccc(CO)cc4)n3n2)c1 74385951 NKNOGXCCSQBKRO-UHFFFAOYSA-N 358.401 4.164 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3cc4ccc(Br)cn4c3)[nH]c12 587005969 CDZOXAIFHFTOTJ-UHFFFAOYSA-N 372.613 4.165 30 1 FIEF CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@H](F)C#N)CC2=O 587463472 AZXIWBSQJKZKRD-TZIWHRDSSA-N 353.393 4.376 30 1 FIEF CCCc1c(O)ccc2c1O[C@@]1(C=C(OC)C(C(C)(C)C)=CC1=O)CC2=O 587476944 GVMDYSKGPQNXAZ-JOCHJYFZSA-N 370.445 4.134 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2cnc(Cl)nc2cc1OC 587908602 CLQWOGONHYEPJO-UHFFFAOYSA-N 359.212 4.354 30 1 FIEF O=C1C=C(c2ccc(C(=O)O)c(Cl)c2)C[C@@H](c2ccc3c(c2)OCO3)C1 61948852 OMIJGGRBKAXILZ-CQSZACIVSA-N 370.788 4.297 30 3 FIEF C[C@@H](NC(=O)[C@](Br)(C#N)C(C)(C)C)c1ccc(Cl)cc1 103166748 VAGHDAWLRIGSLQ-MEBBXXQBSA-N 357.679 4.221 30 1 FIEF CCNc1nc2cc(Cl)c(C#Cc3cccc(O)c3)cc2nc1NCC 115765064 GALOTNOHKGIWHK-UHFFFAOYSA-N 366.852 4.252 30 1 FIEF C[C@H]1CCc2ccccc2N1/C(=N\O)c1cccnc1OCC(C)(C)C 72183937 OSCBYJWLSUGGIC-BXPXOOBPSA-N 353.466 4.484 30 1 FIEF C=C(C)[C@H](C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O 299858794 GYSJOGJFFAWATO-GTNSWQLSSA-N 370.401 4.198 30 1 FIEF C=CCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3 1772606795 MXCONSQSVVOZKH-FDDCHVKYSA-N 366.457 4.482 30 1 FIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccoc2)ccc1C#N)C(=O)O 13558048 ZOHQPXPUZCOPSH-HXUWFJFHSA-N 363.369 4.243 30 1 FIEF Cc1ccc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)cc1 1857559895 HFUKAMJZLWYFQM-BRJLIKDPSA-N 371.444 4.133 30 1 FIEF COc1ccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)cc1 13826709 KHJKEJIWXKHCJF-UHFFFAOYSA-N 367.430 4.374 30 1 FIEF Cc1cccc(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)c1 96273029 JAHVHQRYTRNSNM-UHFFFAOYSA-N 358.466 4.050 30 1 FIEF Cc1cc(/C=C/C(=O)c2ccc(Cl)cc2)cc2c1OC[C@@H]1CO[C@@H]2O1 102925496 GPJHIRXZCYTFLJ-PTELBHCFSA-N 356.805 4.351 30 1 FIEF CCCCCCC1=C(Br)c2nc3ccccn3c2C(=O)C1=O 103274547 DQZPTNALHXZXTK-UHFFFAOYSA-N 361.239 4.176 30 1 FIEF CCC/N=c1\c(/N=C(\O)COc2ccccc2C)c(O)oc2ccccc12 103667631 XIEPSKXSJGPLJE-QOCHGBHMSA-N 366.417 4.425 30 1 FIEF C[C@]12CCC(=O)C=C1C=C[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 118933063 PUBMHJJMCXSVQD-PPXZIYOYSA-N 350.458 4.002 30 1 FIEF CC(C)(C)C(=O)Nc1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587241749 IJRNQXVMRREYAH-UHFFFAOYSA-N 353.813 4.135 30 1 FIEF N#Cc1cc(Br)c2[nH]c(-c3cc4cc(N)ccc4o3)nc2c1 587252558 ZJRGZGHSWBQSMM-UHFFFAOYSA-N 353.179 4.192 30 1 FIEF Cc1cc(Cl)nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587890062 NFXBDZYAOMYCQB-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF COC(=O)C1(c2cccc(C#Cc3cc(Cl)ccc3OC)c2)CCC1 587904806 XYIJQCNIDIKYPA-UHFFFAOYSA-N 354.833 4.343 30 1 FIEF C=CCc1cccc2nc(C34C[C@H]5C[C@@H](CC(OC(C)=O)(C5)C3)C4)[nH]c12 587949990 HTXQROKDEJMNCK-KILAXVPQSA-N 350.462 4.445 30 1 FIEF COc1cc2c(cc1OC)[C@H]([C@@H](C#N)c1ccc(C)cc1)N(C)[C@H](C)C2 962642710 ZPUREMINOJQING-QOEFQVSFSA-N 350.462 4.237 30 1 FIEF COc1cccc(OC)c1/C=N/CCNc1ccnc2cc(Cl)ccc12 1772606535 NEJSOLSVKBXEMJ-LPYMAVHISA-N 369.852 4.436 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C/CC[C@@]1(C)O[C@H]21 38159387 PTHKHRXTRBUUGO-JNFCJTNMSA-N 374.477 4.030 30 1 FIEF C=CCN(C(=O)[C@]12C=CC(=O)[C@H](C1)C(=C)C2)c1ccc(Br)cc1 53293737 ONJVEOILUHEUQA-APWZRJJASA-N 372.262 4.060 30 1 FIEF C[C@]12CCC(=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 118933038 BAOTVTWAXDKNIQ-HXCATZOESA-N 364.485 4.082 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(C)[C@@H](C)CC[C@@H]4[C@@H]3[C@H](CCC4(C)C)O2)C1=O 238732054 OQAZSLTZYLHADY-ILPYSEILSA-N 358.478 4.200 30 1 FIEF C=C(CN(C)C)c1nc2cc(OCCCC)c(Br)cc2[nH]1 587189577 BILPNUQEYBIKCY-UHFFFAOYSA-N 352.276 4.079 30 1 FIEF N#Cc1ccc(-c2[nH]c3cccc([N+](=O)[O-])c3c2C(=O)C(F)(F)F)cc1 587645426 UMKCAFRNXQOIKR-UHFFFAOYSA-N 359.263 4.360 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)c(C#N)c2c1 587649231 MYJOQWLAJUEWIJ-UHFFFAOYSA-N 365.241 4.417 30 1 FIEF COc1cc(C(=O)c2c(Cl)ccc([C@H](N)C3CC3)c2F)ccc1C#N 1772581017 BMCHGUUYJVMOMT-GOSISDBHSA-N 358.800 4.000 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(=O)C(N)=O)CC[C@]23C)C1 2356704030 FUOULFOOQYJMBZ-HOBPERHSSA-N 373.537 4.191 30 1 FIEF COc1ccc2[nH]cc(CCNc3ccnc(-c4cccc(C#N)c4)n3)c2c1 4265022 WWGBIMKYQGLXPF-UHFFFAOYSA-N 369.428 4.160 30 1 FIEF Cn1cc(C(=O)CCCCCCCc2ccccc2)cc1/C=C/C(=O)NO 13559559 NPHRTICBZVXKMK-CCEZHUSRSA-N 368.477 4.310 30 1 FIEF N/C(=N\c1nccn1Cc1ccccc1)Nc1ccc(Cl)c(Cl)c1 72118939 NWLGBGLNWKFROJ-UHFFFAOYSA-N 360.248 4.297 30 1 FIEF Cc1ccc(CN/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)o1 72180885 LZTIJJPNLWXUCE-UHFFFAOYSA-N 357.797 4.354 30 1 FIEF N#CCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 84587687 YADYSXNAIMNEDB-RBBKRZOGSA-N 367.443 4.073 30 1 FIEF Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1F)[C@@H](C#N)C(=N)O2 169690898 ZQTCNIRSDQXARS-CRAIPNDOSA-N 364.355 4.100 30 1 FIEF COC1=C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)C=C1C(C)(C)C 587526114 RNCUIFRXNCPBEZ-QHCPKHFHSA-N 366.457 4.355 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)F)cn1 587892458 SHCRKPQFHXTYHN-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF COc1ccc(NC(=S)N/N=C/c2ccc(Cl)c(Cl)c2)cc1 1857772003 FNZWRJDIYBKIPM-GIJQJNRQSA-N 354.262 4.323 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCc2ccoc2)CC=C[C@@H]2C=NN[C@]12C(=O)OC 2356511545 KYFFDWMRQAXSTR-UHVFKWDWSA-N 370.493 4.268 30 1 FIEF CCOC(=O)CCS/C(=N\Cc1ccccc1)NCc1ccccc1 82052425 CJHFCMQXSFGQPR-UHFFFAOYSA-N 356.491 4.019 30 1 FIEF COc1cc(C#C/C=C\C#Cc2ccccc2SC)cc(OC)c1OC 95587330 PNFFTLOUAZAIJW-WAYWQWQTSA-N 364.466 4.394 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 101966739 VEPKYAIMGAECAR-AZZGVMCLSA-N 371.433 4.075 30 1 FIEF CNC(=O)/C(=N/OC)c1ccccc1COc1cccc(-c2ccccc2)c1 103178043 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CCO[C@@H]1C[C@]2(CC[C@]3(O2)C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]23C)CO1 2356396870 YBRFRBTUTKONGW-PLSULTGPSA-N 362.510 4.419 30 1 FIEF C[C@H]1CCC[C@@H](C)N1/C(CC1CCCCC1)=N/S(=O)(=O)C(F)(F)F 2382226006 ARPXFRMNBZVIMK-GJTNPDOPSA-N 368.465 4.468 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@]4(Oc5ccccc5C(=O)C4=C[C@@H]31)C2=O 101143574 JKOMVPHKMAOSGQ-DUBAVSPVSA-N 364.441 4.050 30 1 FIEF CCCCCCC[C@H](O)c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O 43706625 XEORRHNCTNKQPA-INIZCTEOSA-N 368.429 4.267 30 1 FIEF CCCCCCCCc1ccc(-c2noc(C3(NC(=N)N)CC3)n2)cc1 148433687 MNPFHBQJOUHLFX-UHFFFAOYSA-N 355.486 4.112 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(OC(=O)OC(C)(C)C)c1 587909852 AQXADSFZXKCHSX-UHFFFAOYSA-N 359.809 4.457 30 1 FIEF C#CCOc1ccc2ccccc2c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587401437 RBGUCBHWUFORFZ-OAQYLSRUSA-N 357.409 4.449 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@@H](O)c2coc(c21)C3=O 2356415015 XHTMEDJDQDFMJW-FFNJMOSESA-N 354.446 4.273 30 1 FIEF N#Cc1ccccc1Nc1nccc(Nc2c(Cl)ccc3c2OCO3)n1 29043448 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CCN(CC)CCN1N=C(c2ccccc2)[C@@H](C)C2=C1CC(C)(C)CC2=O 169328675 SYRRYEVEZRWDPF-KRWDZBQOSA-N 367.537 4.327 30 1 FIEF COC(=O)C1=CC=C(C(C)C)CCC(C(=O)O)=CCC[C@]2(C)O[C@@H]2CC1 2356475029 MIIQIVJHZBLXCK-NQIIRXRSSA-N 362.466 4.191 30 1 FIEF CC(=O)OCC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@]3(C)O[C@@H]3CC1)C2(C)C 2356638504 GXUUJFVYGVUSPX-GVMRPCBKSA-N 364.526 4.401 30 1 FIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OCC)(CC(C)=C[C@H](O)C1)OC3=O 2356789746 DQIOKXRRVDHZLR-JKSBSHDWSA-N 360.494 4.446 30 1 FIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@H]1C2 13744403 WWQRFGGUJLZJAY-UKWFNHDFSA-N 367.876 4.434 30 1 FIEF CCOC(=O)C(/C=N/c1cccc(-c2cc(C)nc(C)c2)c1)=C(\O)OCC 100015463 BBIIDGLNLQNSEB-XRLPKMTFSA-N 368.433 4.437 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@@](C)(C/C=C(\C)CC[C@H]3O[C@@]13C)CC[C@@]2(O)C(C)C 238759456 NGPNCNNGYDQGNF-IVQGRDDMSA-N 364.526 4.399 30 1 FIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@@H]3C[C@@H]12 254142653 FZPXORVKUGLVCP-GPQLQYNLSA-N 374.477 4.032 30 1 FIEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OC 587401241 URDYDUFQVROFOG-LJQANCHMSA-N 367.445 4.420 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1C(F)(F)F 587913920 NYQZQTQGYURMFA-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(F)c(Br)c1N 587915607 QAAHCZRUYHWDSM-UHFFFAOYSA-N 372.596 4.371 30 1 FIEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1OC(C)=O)[C@]1(C)CCCC(C)(C)[C@@H]1CC2=O 2356341801 XAYVLUVWBBOCRT-NTSGDEEZSA-N 358.478 4.185 30 1 FIEF COc1ccc(NC(=S)C2=C(O)C(C)(C)Oc3ccc(C#N)cc32)cc1 100838021 VONKSNJWXFYOAB-UHFFFAOYSA-N 366.442 4.446 30 1 FIEF C[C@@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118932901 FXLVZEFEJCTHMH-LGBQFJABSA-N 366.501 4.306 30 1 FIEF CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@@]12O 95591688 BATOXKDEPPPOBQ-FBAPQVDSSA-N 367.489 4.083 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 253635884 USBAFPHMCLKQER-PBOPCYCASA-N 352.474 4.226 30 1 FIEF CCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879532 SNJSJCKTIUXCCB-UHFFFAOYSA-N 362.256 4.103 30 1 FIEF CCCCCCOc1ccc(-c2nc(C)c(/C(C)=N/NC(=N)N)s2)cc1 1772588698 JUIYBBAUOMAKBN-OEAKJJBVSA-N 373.526 4.285 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2cccnc2)cc1 58580990 HOVPLVSSKTXBLD-NRFANRHFSA-N 368.396 4.007 30 1 FIEF O/N=C(/c1ccc(Oc2ccc3ccccc3c2)nc1)N1CCSCC1 72102322 IDGWAZWXPKICKU-XDOYNYLZSA-N 365.458 4.212 30 1 FIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cccs2)cc1 72183400 ZYXWBMALXAIIII-UHFFFAOYSA-N 353.447 4.478 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(N(C)C)cc1 103941977 VADYIDCIMSQXAA-UQNFDQQLSA-N 368.477 4.370 30 1 FIEF CCCCCC(=O)C/C(=C\c1cc(CCC)ncc1C(=O)OC)C(C)=O 118373980 KVMBIFZQFLOAFI-LFIBNONCSA-N 359.466 4.333 30 1 FIEF COc1cc(C(=O)/C=C/c2c[nH]c3cccc(OC)c23)cc(OC)c1OC 148808848 MSCYGRZZFQWISY-CMDGGOBGSA-N 367.401 4.098 30 1 FIEF C#CCCCO[C@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586992756 SYPILGWDGWTXHF-SFHVURJKSA-N 355.393 4.179 30 1 FIEF CC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40861255 VUKCXZFVJUVFFT-WQQBQYIPSA-N 371.437 4.305 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC(F)(F)F)cc2)cc1 113412652 PZHJPBMKRBXGSH-CQSZACIVSA-N 361.363 4.052 30 1 FIEF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587117473 SLIFFGCCOVIQMI-UHFFFAOYSA-N 372.631 4.192 30 1 FIEF CC1=C[C@@]2(CC(C)(C)C1=O)N[C@H](C)Cc1cc(Br)c(F)cc12 587822507 LBGKUQWUVCUQCQ-ZMZPIMSZSA-N 366.274 4.263 30 1 FIEF C[C@@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884980 SWBVDLUTDCGDIQ-AWEZNQCLSA-N 371.267 4.331 30 1 FIEF CC1=C(C(=O)Nc2c(F)cccc2F)[C@H](CC(C)C)C2=C(CCCC2=O)N1 1857566295 IGBRJZKRSWOGET-ZDUSSCGKSA-N 374.431 4.450 30 1 FIEF C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=CC2=C(O1)C(=O)C[C@H](OC)C2=O 2356376156 PYCYHXOWRSIFIV-OVKIEXBXSA-N 358.478 4.305 30 1 FIEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@@H]2[C@H]1O 2356717580 URXBIEAAUGXNIJ-BDTNDASRSA-N 360.494 4.407 30 1 FIEF CCN(CC)Cc1ccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)cc1 40866234 BINZQDMZAMRQON-YBFXNURJSA-N 365.473 4.368 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)cc1F 587915044 IJRWITLGRNTRQA-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF C=CCn1c(=S)sc2c(SCC(=O)c3ccccc3)ncnc21 957877282 LNJQTUKBTYMMDQ-UHFFFAOYSA-N 359.501 4.383 30 1 FIEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2cscn2)cc1)C1CCCCC1 13557818 FIUIFCIPMDFLOI-VZBSEDMKSA-N 374.462 4.431 30 1 FIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)c(F)c1 1857539065 SWLIDOSCYSSKMM-INIZCTEOSA-N 372.465 4.081 30 1 FIEF N#Cc1nc(Cl)cc2nc(/C=C\c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047079 ALYZVEYPTRNLHY-RQOWECAXSA-N 360.160 4.215 30 1 FIEF N#Cc1cc2nc(/C=C/c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1C#N 587134867 PIWPCFAHCMIIMA-OWOJBTEDSA-N 360.245 4.172 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2C2(C=CC(=NCl)C=C2)N1 587700990 AAFGDJFFZYIVIC-HJULIUOESA-N 355.638 4.039 30 1 FIEF CCOC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916154 DNGUNUYZYJJXJX-DHZHZOJOSA-N 358.796 4.464 30 1 FIEF CC(=O)OC1=C(C[C@@]2(C)[C@H]3CCC=C(C)[C@H]3CC[C@H]2C)C(=O)C=CC1=O 2356792577 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MDPGMHWARMABQK-UHFFFAOYSA-N 374.824 4.418 30 1 FIEF C=C(C)[C@@H]1C/C=C(/COC(C)=O)CC[C@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1 205373230 PQTMOQSFGGWIEJ-XTZZMDRSSA-N 362.510 4.487 30 1 FIEF COc1ccc(-c2cn3cc(C#Cc4ccccc4)cc(N)c3n2)cc1OC 1857751830 QRLWIMCSIHEOFH-UHFFFAOYSA-N 369.424 4.001 30 1 FIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)CCCCCC)OC1=O 42876738 FBDLEYJIBNDFKA-MJLBXUHQSA-N 354.487 4.075 30 1 FIEF COc1ccc2c(c1)/C(=N\OCCN1CCCC1)c1c-2cnc2ccccc12 64574062 HYOJEDQSYXZDSS-WJTDDFOZSA-N 373.456 4.089 30 1 FIEF CCCCNC(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC)c1 587916514 NUWUUPJGDGFWHC-UHFFFAOYSA-N 359.828 4.417 30 1 FIEF C=CCOc1ccc(OCC=C)n1-c1cnc(Cc2ccc(F)cc2)nc1 587946784 XTNSIIVAJFHCAT-UHFFFAOYSA-N 365.408 4.127 30 1 FIEF Cc1cc(Cl)cc(C)c1Oc1ccc(=O)n(Nc2ccc(C#N)cc2)n1 72118352 FBBHWNSLSYSAMU-UHFFFAOYSA-N 366.808 4.053 30 1 FIEF CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@H](CN3CCOCC3)C2=O)cc1 95550577 SHXFCGXJNQXGFS-KUYCERQYSA-N 355.522 4.226 30 1 FIEF N#Cc1ccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)cc1 95560212 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CCCCCCCCN(CCCCCCCC)[C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O 169349900 LGJBILPHJBHTRS-DXBBTUNJSA-N 369.590 4.031 30 1 FIEF COc1ccc2c(c1OC)[C@H](C#N)N(C)c1c-2ccc2cc3c(cc12)OCO3 196068766 DLAXUOHFEYEMJH-INIZCTEOSA-N 374.396 4.267 30 1 FIEF C=CCc1cc(/C=C2\SC(=O)N(CC=C(C)C)C2=O)c(OC)cc1O 299840484 XIMTVGYRONMPLO-YVLHZVERSA-N 359.447 4.132 30 1 FIEF Cc1cc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1Br 586976379 IWBSJNWYVMOQEL-UHFFFAOYSA-N 361.630 4.145 30 1 FIEF CCc1cccc2c([C@@]3(CC#N)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c[nH]c12 587437577 HHHFRJFKNGKPHT-HXOBKFHXSA-N 372.424 4.295 30 1 FIEF Cc1ccc([C@H](C#N)[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573131 XTHQDEAQFJNIQD-XTQVGHSUSA-N 371.392 4.338 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccco2)cc1 587905835 KGGLJPBNUJJHPJ-UHFFFAOYSA-N 365.816 4.271 30 1 FIEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)[C@@H]1O 2356471352 UCGNKVNJSKHNBJ-DXBBTUNJSA-N 362.510 4.486 30 1 FIEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC(=O)[C@H]1O[C@@]12C 2356700658 DJHQRAWQOJCNAZ-WNZLJYJVSA-N 350.499 4.155 30 1 FIEF COc1ccc(OC)c(C=CC(=O)c2cc(Br)ccc2O)c1 2356305635 SBTJOXYKBIYVJA-UHFFFAOYSA-N 363.207 4.068 30 1 FIEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)[nH]c(=O)c1 103259632 AVJMXBFLDDLUOG-UHFFFAOYSA-N 356.385 4.271 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1 113409400 RGEGJGOXVIVRCM-SFHVURJKSA-N 370.452 4.341 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CC[C@@H]2O[C@@]2(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)C1 2356795185 IKQAYJYUERLYHC-XBZUYWNMSA-N 374.477 4.174 30 1 FIEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@@]21C=O 14620346 HQAUIUZXOVTQKQ-ZSEKCTLFSA-N 360.450 4.079 30 1 FIEF biogenic COc1cc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)ccc1O 653804968 FLRLZMJLBGAGQB-LUZURFALSA-N 359.219 4.459 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(N2CCCC2)c1 587902349 SBLLZDNOYQSIAW-UHFFFAOYSA-N 356.809 4.257 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1Cl 587894039 PUFTYLKSZCYKST-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C#Cc2ccccc2)N1 587814974 JKBUEAZCIAFXTE-YJYMSZOUSA-N 358.254 4.389 30 1 FIEF Oc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090050 IVFGKZBFOITMAL-UHFFFAOYSA-N 352.156 4.193 30 1 FIEF COc1ccc2c(c1)[C@]1(c3ccccc3SC[C@H]1C#N)N(C(C)C)CC2 962095235 YFFBQGXFEFRINN-VGSWGCGISA-N 364.514 4.451 30 1 FIEF C/C(=C/C(=O)C[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)CO 1857633566 IYWKCXXBLCNUEK-IBBAEQEVSA-N 358.478 4.409 30 1 FIEF CC(=O)NCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21 27755653 CYAYBVWBDOPZFW-MOPGFXCFSA-N 367.489 4.075 30 1 FIEF COC(=O)c1cc(C)n(/C(=N\c2ccccc2)c2ccccc2Cl)n1 29317491 FRPTUQNRICPSQS-UZYVYHOESA-N 353.809 4.258 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 104081769 POLXCCKZLAZYRU-ONZPZFSWSA-N 355.434 4.400 30 1 FIEF Cc1c(Nc2c(C#N)cnc3sc(/C=C\C(N)=O)cc23)ccc2[nH]ccc12 144498008 MXZMNMJBRPSOOG-DJWKRKHSSA-N 373.441 4.200 30 1 FIEF N#CC[C@]1(c2cc(Cl)ccn2)CC(=O)c2ccc3c(c2O1)CCCC3 587498235 DEOJVPCRLRGNOL-HXUWFJFHSA-N 352.821 4.388 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2cccnc2)N1 587776859 YRAJFVRSBYIEKF-KPZWWZAWSA-N 374.257 4.065 30 1 FIEF CCOc1ccccc1OCc1nc2cc(C#N)cc(Br)c2[nH]1 587779888 ITFGQKXUYKLRGX-UHFFFAOYSA-N 372.222 4.175 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(C(=O)OC(C)(C)C)c1C 587902242 BBPVFDQWEVBYIL-UHFFFAOYSA-N 360.841 4.345 30 1 FIEF C=CCC(C)(C)c1nc2cc(C(=O)OCC)cc(Br)c2[nH]1 587954417 SZTDMDFGNSGJRX-UHFFFAOYSA-N 351.244 4.356 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@H](O)C(C)=CCOC 2356407144 QWSNEPMHCCCNTC-DSVUQQCSSA-N 350.499 4.194 30 1 FIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1Cc1c[nH]c2ccccc12 2356665561 MPDYWBLFKOECFN-LCNLMQJVSA-N 353.506 4.452 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H](C(C)=CC(=O)C=C(C)C)CC[C@@]21C 2356682503 VVSGXHBPXSQPJM-YKWDRNOUSA-N 358.478 4.351 30 1 FIEF CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 5101051 HNILBVCDYNNCSX-OAQYLSRUSA-N 350.393 4.353 30 3 FIEF CCOC(=O)c1cc2c(C#Cc3ccc(C(F)(F)F)cc3)nc(C)cn2c1 29126010 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C=C(C(=O)c1ccc(-c2ccccc2)cc1)n1cnc2ccccc2c1=O 29315797 XMGUPWMIYBAPSK-UHFFFAOYSA-N 352.393 4.417 30 1 FIEF C[C@H](NC(=O)[C@](Br)(C#N)C(C)(C)C)c1ccc(Cl)cc1 103166747 VAGHDAWLRIGSLQ-ZUZCIYMTSA-N 357.679 4.221 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118932891 XGXAKUFMJVZCRR-NFKILBFDSA-N 352.474 4.226 30 1 FIEF CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@@H]2CC[C@H](C)[C@H]3C1=O 2356478223 WDOBQQCCJAKODE-LOEGAJIHSA-N 358.478 4.246 30 1 FIEF CC(=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@H](O)C[C@H](C)CCCc1ccoc1 2356664119 JHGHZDJBMQZTQN-VPRICQMDSA-N 362.466 4.004 30 1 FIEF C=CC(=C)CC[C@H]1[C@@]2(C)CC[C@@H](OC(C)=O)[C@@](C)(CO)[C@H]2CC[C@@]1(C)O 2356667599 XRYNFDAYKUYUSP-KINXCBNHSA-N 364.526 4.016 30 1 FIEF C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=CC1=CC(=C(C)C)OC1=O 2356690134 NOBUCQWGEOIPGK-KVCDMWGSSA-N 372.505 4.062 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2ccco2)N1 587736073 YOPZXSPECVRJIN-GTNSWQLSSA-N 363.230 4.263 30 1 FIEF CCCOc1cc(NC)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587901192 VIYLFKASRSEAIW-UHFFFAOYSA-N 374.824 4.487 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccsc2)N1 587855045 SZJUGQRPORGXSA-MGPLVRAMSA-N 365.271 4.341 30 1 FIEF C=C(CC#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(F)(F)F 587891257 VSHKBEGWXDWTJN-UHFFFAOYSA-N 350.167 4.164 30 1 FIEF COc1cc2c3c(c1)O[C@@](C[C@H](C)C#N)(c1cccc(F)c1)[C@@H](C2)C3=O 587426326 CDXVLLAAQKAPDH-LJOBPSPCSA-N 351.377 4.027 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O 587422678 PXWJLAZBNWXLGE-HNAYVOBHSA-N 373.330 4.271 30 1 FIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C(F)(F)F)cc2)[C@H]1C1CCCCC1 34282453 AEOUXLOMXHQQGV-INIZCTEOSA-N 367.367 4.402 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@@H]3C[C@@H]3C)cc2)cc1 169706251 PMCMVIAXYIKEMC-IUKKYPGJSA-N 361.485 4.188 30 1 FIEF CC(C)n1ccnc1/C=C/C(=O)/C=C/c1cnc(N2CCCCC2)s1 1857639455 YMMDUIAZMYLTSB-CDJQDVQCSA-N 356.495 4.207 30 1 FIEF Cn1c2c(c3ccccc31)CN(CCC/C(=N/O)c1ccc(F)cc1)CC2 13526477 LHXAVNNSLIYWNP-GFMRDNFCSA-N 365.452 4.334 30 1 FIEF Cc1ccccc1Sc1nc(Nc2ccc(C#N)cc2)c(=O)n(C)c1C 28115553 GHSLRVNODFNMLA-UHFFFAOYSA-N 362.458 4.164 30 1 FIEF C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12 84687930 TUYVEBCAXRVGSI-UNMCSNQZSA-N 363.461 4.223 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3ccc(C#N)cc3)n1)O2 587394071 QEXXROHCZBXAQR-NRFANRHFSA-N 355.397 4.217 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C[C@@H](C)C#N)(c1cccnc1)CC2=O 587491518 UIZDPYKILHBQLC-SZNDQCEHSA-N 350.418 4.150 30 1 FIEF Cc1nc(S)c(C#N)cc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531212 GQSABBLENRQBRX-OAQYLSRUSA-N 364.470 4.310 30 1 FIEF Cc1cc(C#N)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573674 UGDBUASYCIMZRR-UGKGYDQZSA-N 357.365 4.275 30 1 FIEF C#Cc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1 587713308 BXPNYZUYXINWII-XTZNXHDOSA-N 362.217 4.332 30 1 FIEF C=C1CC[C@@H]2[C@H](C(=C)C)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2O[C@@]2(C)CC[C@H]1O 2356407412 XPUKBYCPQHTOBB-ASISCSHQSA-N 362.510 4.175 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@@]2(C)C[C@H]1OC(C)=O 2356635708 HNXPBBAOFWTVNW-QTTNWMCISA-N 364.526 4.159 30 1 FIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)Cc4ccccc4)[C@H]3C[C@H]12 82051605 GZTKHMWCEUGWEE-AIDNLNPPSA-N 353.506 4.433 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2F)N1 587721974 XHCOUSWUVRXRIS-HUTHGQBESA-N 363.205 4.223 30 1 FIEF CC(C)c1nn(C)c2c1[C@@H](c1ccccc1Oc1ccc(C#N)cc1)NCC2 962906514 GQUREHRQXYWARS-HSZRJFAPSA-N 372.472 4.443 30 1 FIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@](C)(O)[C@H](O)C1 2356403485 KOTDQMNBCSVOMW-SFHLNBCPSA-N 350.499 4.081 30 1 FIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)C[C@@H](O)C[C@H](C)CCCc1ccoc1 2356451575 KEZAQOTZVVEPGJ-OBUJGBQQSA-N 362.466 4.148 30 1 FIEF C=C1CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@@]2(C)CC[C@H]1OC(C)=O 2356492153 WYVJRVRCEBBUQW-JBPLPALLSA-N 374.477 4.174 30 1 FIEF O/C(=N\Cc1ccccc1)C(Br)(C(F)(F)F)C(F)(F)F 3156741 PECNCQWKIZYSEH-UHFFFAOYSA-N 364.083 4.401 30 1 FIEF biogenic C=C1[C@H](C)CCC[C@]1(C)CC[C@@]1(C)C=CC2=C(O1)C(=O)C=C(OC)C2=O 44418130 VGWPPUHIRZBYJE-KHIBUBOWSA-N 356.462 4.430 30 1 FIEF biogenic Cc1ccc(/C(=N/O)NC2CCCCC2)c(OCc2cccc(F)c2)n1 72103447 PAZJZIBOOWTXMP-UHFFFAOYSA-N 357.429 4.166 30 1 FIEF COc1cc(/C=C/C(=O)/C=C/c2nc3cc(Cl)ccc3n2C)ccc1O 73161344 LXBKLTDFMWSRJW-HCUSPQTFSA-N 368.820 4.237 30 1 FIEF CC1=C(C)C(=O)C([C@@H](CCCCCC(N)=O)c2ccccc2)=C(C)C1=O 100820540 CQZYCXXKRYBNLZ-SFHVURJKSA-N 353.462 4.011 30 1 FIEF CCC/N=c1\c(N/C(O)=N/c2ccc(F)cc2F)c(O)oc2ccccc12 103655111 YHAMLGBTDZUYCW-JWGURIENSA-N 373.359 4.385 30 1 FIEF COc1c(O)cc(/C=C\C(=O)c2ccc(O)cc2O)cc1CC=C(C)C 238789061 QPSBEZWLKSKLBI-UITAMQMPSA-N 354.402 4.217 30 1 FIEF CC(=O)Nc1ccc(OC2=CC(=O)c3cc4ccccc4cc3C2=O)cc1 473109853 UABPQKANUQEBAU-UHFFFAOYSA-N 357.365 4.140 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(C#N)cc32)N1 587741778 PDAMJXUECFDYNB-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF CCOC(=O)c1c(C#Cc2cc(Cl)ccc2OC)c2ccccc2n1C 587911248 OOVVTZCLGMUUDK-UHFFFAOYSA-N 367.832 4.417 30 1 FIEF CCCCS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587917402 JDSIMRIHJLMCLN-UHFFFAOYSA-N 362.878 4.322 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnn2c1CCCC2 963208134 RXHMOFRVDOLVOJ-ZEQRLZLVSA-N 368.484 4.432 30 1 FIEF CNCCN1CCC(c2ccc3[nH]c(-c4ccccc4C#N)c(C)c3c2)CC1 1911582779 WVCWAGRCNAPJQO-UHFFFAOYSA-N 372.516 4.414 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@@H](C(C)=CC(=O)C=C(C)C)CC[C@@]21C 2356682500 VVSGXHBPXSQPJM-BZNRXQDOSA-N 358.478 4.351 30 1 FIEF C=C[C@@H]1C=CCC(=O)OC[C@H](CC(=O)OC)C=CC[C@@H]1c1ccccc1 2356799132 UAURKIFFFLJSKA-NSHGMRRFSA-N 354.446 4.201 30 1 FIEF CCS[C@@H](C)CC1CC(=O)C(=C(CC)NOCC=CCl)C(=O)C1 2356827611 INNPZTGYZSAJFN-UEWDXFNNSA-N 359.919 4.004 30 1 FIEF N#Cc1cccc(-c2csc([C@](O)(c3ccccc3)C(F)(F)F)n2)c1 61908375 BKJCDVQHOFAAJI-QGZVFWFLSA-N 360.360 4.480 30 3 FIEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(OC)cc1 101869247 OXWJOZUDJFEURL-CIAFOILYSA-N 371.824 4.389 30 1 FIEF CCCCCCN=C1CC(C)(C)[C@@H](C(=O)OC)C(O)=C1C(=O)CCC 2356820096 FIEVNUPRUUEFFT-QGZVFWFLSA-N 351.487 4.408 30 1 FIEF CCc1cccc(Nc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)c1 95586980 AWNJNSRCQQLWKN-UHFFFAOYSA-N 350.809 4.268 30 1 FIEF COC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3ccsc3)n2c1 95603752 QVQUKKWIAQVTPT-UHFFFAOYSA-N 373.437 4.312 30 3 FIEF CCCc1c(O)ccc2c1O[C@](C[C@H](C)C#N)(c1cccnc1)CC2=O 587491516 UIZDPYKILHBQLC-QKKBWIMNSA-N 350.418 4.150 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C=O)c(Br)c1 587915507 SVCFJKJBYCIUCD-UHFFFAOYSA-N 367.601 4.463 30 1 FIEF C#Cc1ccccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602058 INIAGVSIXGGLBQ-NFBKMPQASA-N 356.377 4.251 30 1 FIEF N#Cc1cc(Br)c2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2c1 587072496 RFPVZHVRCCVSGS-UHFFFAOYSA-N 374.625 4.276 30 1 FIEF Cc1c(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)oc2c1[C@H](O)CCC2 586905151 HVKDCYISAWTEGV-CYBMUJFWSA-N 361.323 4.392 30 1 FIEF O=c1c(/C=N/c2ccc(F)cc2O)coc2ccc(Br)cc12 1772653803 AGNJQXXFIRSHLS-FBCYGCLPSA-N 362.154 4.151 30 1 FIEF CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1 5101050 HNILBVCDYNNCSX-NRFANRHFSA-N 350.393 4.353 30 3 FIEF Cn1cccc1[C@H](C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1 13802173 REUWUBBSGRWODF-KRWDZBQOSA-N 371.912 4.049 30 1 FIEF CC1=CC[C@H](C(C)(C)NC(=S)N/N=C/c2ccc(N(C)C)cc2)CC1 169312744 QQJPMHGMWWNYHY-JPOGYNCRSA-N 358.555 4.076 30 1 FIEF CC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40861261 VUKCXZFVJUVFFT-YWNAFCPWSA-N 371.437 4.305 30 1 FIEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCCCC3)[C@@H]2CC1 53230108 ZYMWQPPZCWPQSX-UMOJSWRVSA-N 361.526 4.088 30 1 FIEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1[C@@H](O)c1ccc(F)cc1 73296465 BXNHDJGRDAQOBY-IBGZPJMESA-N 355.800 4.235 30 1 FIEF C/C(=C\CC[C@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@@H](C)CCCc1ccoc1 85768538 JHGHZDJBMQZTQN-DBDKBOJFSA-N 362.466 4.004 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccccc1C 103203022 WRINTERSPZHLQY-VRKSCTTKSA-N 368.473 4.464 30 1 FIEF COc1ccc(/C(C)=N/NC(=S)NC(C)(C)[C@H]2CC=C(C)CC2)cc1 169312764 ZHOQRUWMYLLXLM-HINJULBWSA-N 359.539 4.408 30 1 FIEF CC1=C(/C=N/N=C2\SCC(=O)N2Cc2ccccc2)C(C)(C)CC=C1 169326905 LOVVTVRBXWSNRB-RQYUSLAUSA-N 353.491 4.406 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3c[nH]c4cccc(Cl)c34)c(C#N)c2c1 587650141 YLCUUGZJUJDUJC-UHFFFAOYSA-N 369.833 4.245 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2C#N)N1 587729079 URKJIJADSANCIF-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1[S@](=O)CC(F)F 587914883 PVZRLLLVXVMGJI-HSZRJFAPSA-N 354.805 4.121 30 1 FIEF C=C(C)[C@@H](O)Cc1c(O)ccc(C(=O)/C=C/c2ccc(Cl)cc2)c1O 1857549741 SZERMWLITATSRS-SQUITACLSA-N 358.821 4.127 30 1 FIEF CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 1857742024 NJCJHGJZWVIYPY-IYDLXWBISA-N 370.489 4.043 30 1 FIEF CC(=Nc1cccc(N)c1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356839073 MFVGHVZCBAQRSZ-UHFFFAOYSA-N 369.424 4.419 30 1 FIEF N#Cc1cc2cnc(Nc3ccc4[nH]ccc4c3)nc2n(C2CCCC2)c1=O 103269248 ISAJPENWKQLLCR-UHFFFAOYSA-N 370.416 4.003 30 1 FIEF COc1cccc(-c2oc3c(c2C#CC2(N)CCCCC2)[C@@H](O)CCC3)c1 95568241 SWAIZXJNSFDBRF-IBGZPJMESA-N 365.473 4.338 30 3 FIEF Cn1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889526 YPNOVULRJFFWRU-UHFFFAOYSA-N 371.267 4.196 30 1 FIEF COc1ccc(-c2ncncc2C#Cc2cc(Cl)ccc2OC)cc1 587903696 XHUBUFOOGLAOKG-UHFFFAOYSA-N 350.805 4.214 30 1 FIEF CC(C)(O)C#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587532231 OXPWXQHWSHPIAI-LJQANCHMSA-N 366.482 4.456 30 1 FIEF C=C(Cl)COc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587416932 GNCLKDAOMHZXCL-DYESRHJHSA-N 370.832 4.489 30 1 FIEF CC(C)Nc1sc(C(=O)c2ccc(Br)s2)c(N)c1C#N 1857553617 UYDSKAABJRLOPY-UHFFFAOYSA-N 370.297 4.077 30 1 FIEF O=C1C(=O)c2ccccc2C2=C1C[C@@H](c1ccc(Br)cc1)O2 169328868 URCCTYFMSUEGHW-HNNXBMFYSA-N 355.187 4.087 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 135709838 NZUIUYWHFPQZBH-DLNQIPSPSA-N 364.485 4.082 30 1 FIEF O=C(Nc1ccccc1C(F)(F)F)NC(C(F)(F)F)C(F)(F)F 68574915 RFURWVNCQJBSQR-UHFFFAOYSA-N 354.172 4.320 30 1 FIEF biogenic Cc1ccccc1[C@@]1(C#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729023 BRSNWZZKHQOFSL-KPZWWZAWSA-N 359.242 4.198 30 1 FIEF N#Cc1nc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2nc1C#N 587950228 QMHRVMXYXZUMDQ-ZHACJKMWSA-N 364.368 4.059 30 1 FIEF C=CCN1CCc2cc(Br)c(O)cc2[C@@H](c2ccccc2)C1 13447438 YNIPMKHCYSYRFP-QGZVFWFLSA-N 358.279 4.331 30 1 FIEF Cc1cc(C)c(Sc2nc(N)nc(Nc3ccc(C#N)cc3)n2)c(C)c1 5930608 OADQCANGYQRMDG-UHFFFAOYSA-N 362.462 4.146 30 1 FIEF CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N\c1cccc(C(=O)O)c1 8227363 DHDVCUOFCSFAHZ-ICSPAVNMSA-N 366.442 4.317 30 1 FIEF COC(=O)CSCCCCCCCCOC1=C(C)C(=O)S[C@H]1C 28334736 JNRDKJOFWZOOBU-AWEZNQCLSA-N 360.541 4.186 30 1 FIEF CC(C)C[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40849216 LUERLKCMAMMACP-OAQYLSRUSA-N 372.486 4.432 30 1 FIEF Cc1cc(N/C(=N/C2CCCCC2)N[C@@H]2NC=CS2)c2ccccc2n1 101235689 DNVDDRVCYXVHQM-FQEVSTJZSA-N 367.522 4.325 30 1 FIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(Cl)ccc1[N+](=O)[O-] 116761118 NXJZQHFOVXHXDQ-BQYBEJQRSA-N 371.776 4.209 30 1 FIEF N#Cc1cc2nc(/C=C\C(=O)Nc3ccccc3)[nH]c2cc1C(F)(F)F 587244660 QUTFOKVRYDEPDN-SREVYHEPSA-N 356.307 4.105 30 1 FIEF O=C(N[C@@]12CCC[C@@](C#Cc3cnccn3)(CC1)C2)c1cccc(Cl)c1 1772571374 RUJXJMZSSMYZOZ-RTWAWAEBSA-N 365.864 4.005 30 1 FIEF CCC[C@@H]1C/C(=N/OCc2ccccc2)C[C@@]2(O1)C(=O)Nc1ccccc12 1772575285 PVYMEAANGXOWGU-FVHXMZMJSA-N 364.445 4.386 30 1 FIEF COC1=CC(=O)CCc2cc3c(c(c2)Oc2ccc(cc2)CC1)OCO3 2356684349 NWTJXPAQAQXTRQ-UHFFFAOYSA-N 352.386 4.186 30 1 FIEF CCCCC/C=C\C/C=C\C[C@@H]1O[C@@H]1C/C=C\CCCC(=O)NCCO 27646020 BXHPMUQFGGSDAK-IMIBYHOZSA-N 363.542 4.452 30 1 FIEF endogenous,in-man COc1ccc(OC)c(C(=O)/C=C/c2ccc(C(=O)OC(C)C)cc2)c1 45387924 FSTQYEGUPDIHFI-YRNVUSSQSA-N 354.402 4.165 30 1 FIEF C(#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)CCc1cccnc1 66075380 FHBDCBDPFPVASO-UHFFFAOYSA-N 363.424 4.486 30 1 FIEF CC/C(=N\CCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O 101635751 SIHFDBBLGWUTQJ-PXLXIMEGSA-N 359.466 4.299 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@@H]1CNC[C@H]21 195377163 IVAYIQFBTMAVPQ-GNZCFPSISA-N 367.533 4.063 30 1 FIEF Cc1cc(Cl)ccc1C#Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587067257 PZLXAMSUERJSJF-UHFFFAOYSA-N 371.149 4.338 30 1 FIEF C[C@]1(/C=N/Nc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581919 XWKTZMMAXHMPLC-TZWBQFSNSA-N 374.396 4.210 30 1 FIEF C#Cc1ccc2c(c1)CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603621 ODGRAZMNCTTWQF-ZJSXRUAMSA-N 368.388 4.177 30 1 FIEF CCCCc1ccc(-n2c(OC)cc(C#N)c2OC)c(Br)c1 587937708 UDISBECSJCMZAA-UHFFFAOYSA-N 363.255 4.471 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC=C(C)CC[C@@H]3O[C@@]31C)CC[C@]2(O)C(C)C 2356621698 NGPNCNNGYDQGNF-HJEMKOJISA-N 364.526 4.399 30 1 FIEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@H]12 2356802904 WNHZRLIAMLEDBY-CCMRYFRJSA-N 374.477 4.078 30 1 FIEF CC(C)(C)c1ccc2c(c1)CC[C@@H]2N/C(=N/C#N)Nc1cccc2[nH]ncc12 101160654 DEGNPZKKRORGOM-IBGZPJMESA-N 372.476 4.386 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccc(F)cc1 103202891 SZMGJCASASWCDS-XXLSZOLASA-N 372.436 4.295 30 1 FIEF N#Cc1cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2cc1C(F)(F)F 587055451 CKOZYUPWRXOGLB-ZDUSSCGKSA-N 364.758 4.349 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)NC2CCCC2)c1 587904083 AWZBKXBGEQAMBY-UHFFFAOYSA-N 368.864 4.003 30 1 FIEF C=C[C@]1(C)CC[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)C[C@H]1C(=C)C 2356618864 MGQIOAOGJKBJTP-WCCBULMPSA-N 364.526 4.183 30 1 FIEF CCS[C@H](C)CC1CC(=O)C(=C(CC)NOCC=CCl)C(=O)C1 2356827610 INNPZTGYZSAJFN-PZORYLMUSA-N 359.919 4.004 30 1 FIEF C=C1C(=O)C=C[C@]2(C)[C@@H]1CC[C@]13C[C@](C)(CC[C@@H]21)C(=O)[C@H]3CN1CCCC1 2382223227 QJSSPRJQZPQKQR-XZSGIQCMSA-N 367.533 4.185 30 1 FIEF Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)c(=O)n(C)c2C)c(C)c1 28112463 ZUZCJLMIBOGBKU-UHFFFAOYSA-N 374.444 4.422 30 1 FIEF C=CCN1C(=O)[C@@]2(CC(C)=CC[C@@H](C)O2)c2c(Br)cccc21 36381982 BBFGWFBEKSMRLI-FZKQIMNGSA-N 362.267 4.322 30 3 FIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@H](O)c1ccccc1Cl 72116438 GNJMZHZMYMNTKV-GOSISDBHSA-N 350.809 4.135 30 1 FIEF C[C@@H]1CCC[C@@H](C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1 96273027 GCWNPFXYRDYOET-SJLPKXTDSA-N 364.514 4.254 30 1 FIEF Cc1nccc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc12 587089871 DTHYKKOWPLAPMU-UHFFFAOYSA-N 351.172 4.191 30 1 FIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587190011 HEXWOFHPDVPZBW-SNVBAGLBSA-N 367.206 4.209 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824438 WRGPQUKZTCJGJR-ZMZPIMSZSA-N 366.274 4.263 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnn2c1CCCC2 963208129 RXHMOFRVDOLVOJ-RPWUZVMVSA-N 368.484 4.432 30 1 FIEF Cc1ccc(O)c([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)n1 963192458 JKYFICGXSBPYFN-NZQKXSOJSA-N 355.441 4.308 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)/C=C/c3ccco3)[C@H](C)[C@@H]21 1772656637 MVTSDHIYWUJXDM-YCKBNXMPSA-N 370.445 4.149 30 1 FIEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(/C(N)=O)c1ccccc1 13780370 ZIJVCOYQNOFPRU-RGVLZGJSSA-N 360.438 4.225 30 1 FIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(COC(C)=O)O[C@@H]3C[C@@H]12 5493065 FZPXORVKUGLVCP-BQMROHMSSA-N 374.477 4.032 30 1 FIEF O=C(N=C1CCN(c2ccc(Cl)c(Cl)c2)N1)c1c(F)cccc1F 1857566384 ILWYJEABNLXHGZ-UHFFFAOYSA-N 370.186 4.225 30 1 FIEF CCc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O 1857571146 BEBNMQDDUTZZFH-AUWJEWJLSA-N 362.248 4.442 30 1 FIEF COc1cccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)c1 49808090 VCSYHMJZZDTKKP-UPPLYTMDSA-N 374.820 4.437 30 1 FIEF Clc1nccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910205 NKJANKVLAQMLBJ-KRWDZBQOSA-N 361.873 4.261 30 1 FIEF CCCc1c(O)ccc2c1O[C@]1(CCCC3=C1C[C@H](CC#N)O3)CC2=O 587466675 AWZLBZMVZGGJRL-YEJXKQKISA-N 353.418 4.189 30 1 FIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@@H](C)C#N)c1cccc(F)c1 963607341 JQQOTJDSWXBYKK-ZCCHDVMBSA-N 368.452 4.170 30 1 FIEF C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@@H](C)C4)[C@]2(C)COC(C)=O 2356403414 HSIUAOZVUZQLOY-YDDJDDEXSA-N 354.446 4.165 30 1 FIEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@H](C)CCC=C(C)CO)=CC[C@@]3(C)O2)C1=O 2356663707 RETJUHNLXFFREX-ZPFMKOPRSA-N 360.494 4.099 30 1 FIEF CC(=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@@H](C)CCCc1ccoc1 2356664116 JHGHZDJBMQZTQN-DBDYPOFSSA-N 362.466 4.004 30 1 FIEF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@H]1C(=O)NCCC#N 4214545 COTBVGLMBDVODF-VQTJNVASSA-N 371.481 4.129 30 1 FIEF COc1cc(C=CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O 2356683496 WNUBZQVPFKTBOZ-UHFFFAOYSA-N 352.386 4.187 30 1 FIEF O/N=C(\NCc1c(F)cccc1F)c1cccnc1Oc1ccccc1 72102254 PJOCZAMVNUTURN-UHFFFAOYSA-N 355.344 4.078 30 1 FIEF CCCCCCCCCCCCCC(=O)O[C@@H]1CC(=O)O[C@H]1CCO 34800362 RQOIOGONYBLGPL-ZWKOTPCHSA-N 356.503 4.297 30 1 FIEF CCS[C@@H](C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)C(=O)C1 136999499 YWTHVAKOGDVEOS-NWTYXCDYSA-N 359.919 4.218 30 1 FIEF CCCCCCCCCCCc1cc2cn(COCCO)c(=O)nc2o1 43989825 COXXGHODOAKGER-UHFFFAOYSA-N 364.486 4.029 30 1 FIEF N#Cc1ccc(OCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1 587191749 XAZFKOFFNXJUKN-UHFFFAOYSA-N 368.265 4.063 30 1 FIEF Cc1ccc(O)c([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)n1 963192459 JKYFICGXSBPYFN-OFNKIYASSA-N 355.441 4.308 30 1 FIEF CCNCCNc1cc(-c2ccc(F)cc2)c(C#N)c2nc3ccccc3n12 1772581018 BRQCCXNBJRDTAJ-UHFFFAOYSA-N 373.435 4.187 30 1 FIEF COc1cccc(-c2nc(Nc3cccc(C#N)c3)c3cccnc3n2)c1 1772584528 RWITWHYNDWFZMS-UHFFFAOYSA-N 353.385 4.316 30 1 FIEF Cc1ccc(/C(=N/O)N2CCCCCC2)c(Oc2ccc(F)c(F)c2)n1 72184109 UGIDXTATRZUIFV-NKFKGCMQSA-N 361.392 4.472 30 1 FIEF COC(=O)CCCC#CC#C/C=C\CCCCC#C/C=C/Br 34648004 NJEMPHLDPZLATA-NZOCAIPOSA-N 361.279 4.365 30 1 FIEF CCOC(=O)C1=C[C@H](c2ccc(Cl)cc2)C2=C(CC(C)(C)CC2=O)N1 49808286 GGVRZWHHURITKH-CQSZACIVSA-N 359.853 4.117 30 1 FIEF Clc1cccc2c1CC[C@@H](Cn1cncn1)/C2=N/OCc1ccccc1 40407650 PEDWQXLPDWKZOZ-GFDWPABASA-N 366.852 4.115 30 1 FIEF C=CC[C@@]1(C/C=C(/C)COC(=O)c2ccccc2)C=C2OCOC2=CC1=O 238748707 YTVLVXUSEFOCIH-FGWWRKRSSA-N 366.413 4.097 30 1 FIEF O=[N+]([O-])c1cccc(C=NN=c2cc[nH]c3ccc(C(F)(F)F)cc23)c1 299817953 VKBZLCNFFKJUKJ-UHFFFAOYSA-N 360.295 4.030 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc4c(c1)CCCC4)[C@@H](C2)C3=O 587428703 QEVXQZMVVIVVJW-WMZHIEFXSA-N 359.425 4.131 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(Oc3ccc(C#N)cc3)nc1)O2 587394728 ZNHIPYUSTTUCDJ-FQEVSTJZSA-N 371.396 4.343 30 1 FIEF CCOC(=O)[C@H](C)Oc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905001 GJLQJSADRAPXFA-AWEZNQCLSA-N 358.821 4.079 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3cccc([N+](=O)[O-])c3[nH]2)c1 587229918 MGJHPXQDQTYCRM-UHFFFAOYSA-N 370.372 4.017 30 1 FIEF C=CCc1cccc2c(=O)c([N+](=O)[O-])c(-c3ccccc3[N+](=O)[O-])oc12 13526404 YLJYWGPHIUVSBP-UHFFFAOYSA-N 352.302 4.005 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 13809108 XFKPSXUCNGWGQH-SVYLNPMISA-N 359.466 4.034 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253638233 NZUIUYWHFPQZBH-WGKGHFJOSA-N 364.485 4.082 30 1 FIEF C=CC(C(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574824 MUTSWWBDSLVUFB-UHFFFAOYSA-N 351.168 4.339 30 1 FIEF biogenic Cc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894105 SXLLUNMVORTCSU-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 1857546824 PYZKAWLWEDFDBE-ICSRJNTNSA-N 367.832 4.106 30 1 FIEF O=C(c1cccc(F)c1)N1[C@@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F 100098043 AAUCBLGUBWYLGP-MWLCHTKSSA-N 353.237 4.090 30 1 FIEF Cc1ccc(-n2nc(C)c(/C=N/c3sc4c(c3C#N)CCC4)c2O)cc1 5443008 ZHOCNZBMYGPVQE-SSDVNMTOSA-N 362.458 4.367 30 1 FIEF CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(C)O 12480564 UQVKMBXGBQPSIA-GATWQZFCSA-N 374.521 4.201 30 1 FIEF C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2cccnc2Oc2c(F)cccc2F)C1 72181927 UDQRXLPUFMECLV-APVLFMOLSA-N 361.392 4.266 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccccc4C)[C@@H]3C[C@H]12 103203025 WRINTERSPZHLQY-RVVHIBKXSA-N 368.473 4.464 30 1 FIEF COc1ccc(S[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1 473095031 WZMYJVIMQIZTLA-FQEVSTJZSA-N 366.438 4.141 30 1 FIEF C=CCc1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587118165 KDYJBWRWXQZQTO-UHFFFAOYSA-N 373.338 4.210 30 1 FIEF CC1(C)CCC[C@H](C#N)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587574180 VRKWCYDTJHKVCV-KEQGGVEFSA-N 363.413 4.442 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CC(F)(F)C2)N1 587714589 AXEILGWDKMHDER-XXFAHNHDSA-N 373.216 4.277 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2)N1 587732429 LOELXDKFIJWGAJ-BBATYDOGSA-N 359.242 4.258 30 1 FIEF Cc1ccc(N[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccn2)cc1 653901705 GSPXIIFNAOZUBT-HXUWFJFHSA-N 370.408 4.435 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCc2ccoc2)CC=C[C@H]2C=NN[C@@]12C(=O)OC 2356511544 KYFFDWMRQAXSTR-PWZKMPOXSA-N 370.493 4.268 30 1 FIEF N#Cc1ccc2oc(-c3ccc(NC(=O)COC4CCCC4)cc3)nc2c1 43170178 XBTGWFSYWFTJBS-UHFFFAOYSA-N 361.401 4.264 30 1 FIEF CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)CO)n2)cc1F 44417158 IJFKOWRXGPXGAW-FQEVSTJZSA-N 363.477 4.121 30 1 FIEF CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 71334132 MJQNUGGZDDGFSX-VGOFMYFVSA-N 356.393 4.442 30 1 FIEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2ccco2)c2c1CCC2 72181983 HFPROPAINIHYRG-UHFFFAOYSA-N 363.417 4.190 30 1 FIEF O/N=C(\NC1CCCC1)c1cccnc1Oc1ccc2c(c1)CCCC2 72186017 COZWVVHVKZYSKV-UHFFFAOYSA-N 351.450 4.421 30 1 FIEF C/C(=N\Nc1cc(C)nc2cc3c(cc12)OCO3)c1ccc([N+](=O)[O-])cc1 84725405 TYHHYCCODRGCCZ-CIAFOILYSA-N 364.361 4.016 30 1 FIEF COc1ccc(C(=O)/C=C/c2ccc(OC)c(Br)c2)c(O)c1 96909396 PCFCHKZLDOEQDT-XVNBXDOJSA-N 363.207 4.068 30 1 FIEF N#Cc1ccc(-c2cccc(-c3cc(=O)cc(N4CCOCC4)s3)c2)cc1 101076979 YGOILVIMXHSMCE-UHFFFAOYSA-N 374.465 4.151 30 1 FIEF N#C[C@H](c1ccnc(Cl)n1)c1nc2cc(C(F)(F)F)ccc2s1 167372390 GDYBTWVWHZIMOE-MRVPVSSYSA-N 354.744 4.414 30 1 FIEF CC(=O)OC/C=C(\C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H]1O[C@@]12C 238765952 OCJOLSOZGQTKDJ-ZWTHSEEPSA-N 364.526 4.257 30 1 FIEF C#Cc1ccc(F)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587720929 UFHCOQIWGYYAPV-XTZNXHDOSA-N 362.217 4.332 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(C#N)cc32)N1 587742350 QXXLDDZAXCFBHT-JEOXALJRSA-N 371.253 4.184 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3ccc(C#N)cc32)N1 587742357 QXXLDDZAXCFBHT-NSPYISDASA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(N2CCCC2)c1 587903361 DABKORCYBUQYRA-UHFFFAOYSA-N 355.821 4.047 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12CCNc1ncccc12 963198725 WPIQLRMKTYEAQJ-UPVQGACJSA-N 366.468 4.264 30 1 FIEF COc1cc(OC)c2c(c1C[C@H]1OC1(C)C)O[C@H](c1ccccc1)CC2=O 15115101 DGYXPQJZXKXNTL-QFBILLFUSA-N 368.429 4.130 30 1 FIEF biogenic C/C(=C\CC[C@@]12CC(=O)O[C@@H]1O2)C[C@@H](O)C[C@@H](C)CCCc1ccoc1 15222743 KEZAQOTZVVEPGJ-BDXPUEFUSA-N 362.466 4.148 30 1 FIEF CCCCCCCCCCCCSC[C@H](O)[C@@H]1OC(O)=C(OC)C1=O 100904992 UGXPATRMJVJXNQ-RDJZCZTQSA-N 374.543 4.343 30 1 FIEF CCCCCCCC(=O)c1c(CC(=O)OCC)cc(OC)cc1OC 141258608 RTLZXEICSNUNTE-UHFFFAOYSA-N 350.455 4.353 30 1 FIEF CC(/C=C\C(O)=C1/C(=O)[C@H]2CCCN2C1=O)=C\c1ccc2ccccc2c1 169290014 YIQOVUIBXLQTNC-BQSIMKRSSA-N 359.425 4.185 30 1 FIEF N#Cc1cccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2O)c1 205727346 VJPSLCIXPMZKDH-UHFFFAOYSA-N 350.324 4.461 30 1 FIEF CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4[C@H](CO)C[C@H]3[C@@H]1CC[C@@]21C=CCO1 261110801 HZRWBHDMULHBAO-PHRMCSLUSA-N 356.506 4.062 30 1 FIEF C[C@]1(c2ccc(C#N)o2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587336122 LNUZKPBQQOSURC-TZIWHRDSSA-N 363.344 4.270 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cncc(C#N)c3)cc1)O2 587396206 XRRGTJYMCOGBSG-OAQYLSRUSA-N 355.397 4.217 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(C#N)c2)N1 587721945 XCBHCRUEMIIEDD-XYZCENFISA-N 363.205 4.223 30 1 FIEF Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587731953 JPBKUSPOIWFVCR-VOJFVSQTSA-N 359.242 4.392 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(-c2csc(=N)[nH]2)ccc1F 587916385 KGJOBFQRAUPRGU-UHFFFAOYSA-N 358.825 4.424 30 1 FIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(N)cc2)cc1 1857567890 BPFPCPNHDVLHMB-NTEUORMPSA-N 364.408 4.010 30 1 FIEF C=C(CC=CC=CCl)C[C@@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C 2356319237 PBUCOVRNOZGUGN-JKSUJKDBSA-N 353.890 4.210 30 1 FIEF CCCCCCOC(=O)[C@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O 2356370689 CJQMUTAPINGEHF-YADHBBJMSA-N 370.445 4.053 30 1 FIEF COc1cc(C=CC(=O)c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2 2356489024 HFMJFUGELXFANI-UHFFFAOYSA-N 352.386 4.187 30 1 FIEF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3C[C@H]3O[C@@]32C1 254096033 JRCRFBRVIWOWLF-VEPSXJEVSA-N 374.521 4.297 30 3 FIEF O[C@@H](CNc1ccccc1-c1ccccc1)CON=C(C1CC1)C1CC1 11422307 KNCNOSADGGQHIX-IBGZPJMESA-N 350.462 4.319 30 1 FIEF CS(=O)(=O)c1ccc(C2=C(/C=C/c3ccc(F)cc3)C(=O)CC2)cc1 13796679 WLPAWGDABFYIPX-NYYWCZLTSA-N 356.418 4.059 30 1 FIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C/[C@@H](OC(C)=O)C1)NC3=O)C2(C)C 28971343 XUQXKZLEWMASSE-GLHMNVQHSA-N 357.494 4.226 30 1 FIEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)C)c1ccnc2ccccc12 35686517 GYZHHGYCGZSSQE-QPAOKJHLSA-N 364.489 4.372 30 1 FIEF CCCN(CCC)C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573555 OJWIJHBSYGVQTP-UHFFFAOYSA-N 362.236 4.244 30 1 FIEF biogenic C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cccc(OC)c1 100703825 YDSOPTJIKPPZCL-LJQANCHMSA-N 353.418 4.233 30 1 FIEF CO/C1=C/C(=O)CCc2ccc(cc2)Oc2cc(cc(OC)c2OC)CC1 136323829 PUHXYUWAJNNZST-XMHGGMMESA-N 368.429 4.474 30 1 FIEF C=C1CC[C@@H]2[C@@](C)(C(=O)O)CCC[C@@]2(C)[C@@H]1C[C@@H](O)/C(C)=C/COC 238749812 QWSNEPMHCCCNTC-RPOPHHTNSA-N 350.499 4.194 30 1 FIEF C=C(C)[C@@H](C)c1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(OC)cc1O 299865846 UTBAEMNJRZMMST-WYRIXSBYSA-N 370.401 4.198 30 1 FIEF COCC(=CC(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356392847 RBRBCQOZLYVCRZ-AGHHOFFYSA-N 362.510 4.490 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCC2=C[C@H](OC)OC2=O)CC=CC=C1C(=O)O 2356650320 AQUDFOQNDLVDOV-KLHJMIIUSA-N 360.450 4.172 30 1 FIEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(C)cc1 40848299 YCLHZEIRNKNBDY-FQEVSTJZSA-N 358.459 4.105 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)N3C[C@@H](C)C[C@H](C)C3)ccn2)cc1 72186395 CIYRAFFKCNTHIB-GJWFUJORSA-N 369.465 4.386 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccs1 103202682 QIFHGCRGTGSATJ-ANZRJLARSA-N 360.475 4.218 30 1 FIEF CCCCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@H]1c1ccncc1 104115942 PCXZLLLHGLWGHZ-HMNTXPNISA-N 355.442 4.125 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 253632503 FXLVZEFEJCTHMH-JDLCYTNQSA-N 366.501 4.306 30 1 FIEF CC(C)(C)CC(=O)Nc1cccc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587241302 BAQXJNRIYUSAHY-UHFFFAOYSA-N 357.417 4.348 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(F)ccc1F)CC2=O 587468555 XZHJYQOSABQNJP-HXUWFJFHSA-N 357.356 4.397 30 1 FIEF Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885909 WTXUPKUDVLVWMT-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF CC(=O)OCC1=CC[C@H]2CC[C@](C)(O)[C@@H](CC[C@@]3(C)O[C@H]3CC1)C2(C)C 2356638507 GXUUJFVYGVUSPX-YOWRRBNZSA-N 364.526 4.401 30 1 FIEF COC1=CC(=O)CCc2cc(OC)c(OC)c(c2)Oc2ccc(cc2)CC1 2356679114 GWBKGNGQHOXUTD-UHFFFAOYSA-N 368.429 4.474 30 1 FIEF Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@H](C)C2CC2)c1=O 43074429 DCCURTWPGCWNFN-SNVBAGLBSA-N 363.248 4.445 30 1 FIEF O=C(Nc1ccccc1F)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574929 WHTMYUJOWYKYSS-UHFFFAOYSA-N 372.162 4.373 30 1 FIEF biogenic O=C(Nc1ccccc1C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F 68575040 DMWXCCGNPJCTRO-UHFFFAOYSA-N 357.147 4.477 30 1 FIEF biogenic CCCCCCCC(=O)N[C@@H](c1cccc2ccccc12)P(=O)(O)O 71341521 ZPGXVISKAPTYOT-LJQANCHMSA-N 363.394 4.493 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCC2CC2)cc1C 72182233 YXESHWDPRCUBGU-UHFFFAOYSA-N 357.479 4.348 30 1 FIEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C(O)=C1[C@]2(C)CC[C@H]2C[C@@]12C 238761316 LZFNODUPBCDICZ-RHCHPXTOSA-N 358.434 4.316 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1OC(F)(F)F 587914309 AQXCLYCEOPHXLB-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1[S@@](=O)CC(F)F 587914884 PVZRLLLVXVMGJI-QHCPKHFHSA-N 354.805 4.121 30 1 FIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc3c(c2)OCO3)/C1=C(\O)OC(C)C 104070724 VZQHGUIOYKLAHT-PMIVHWTLSA-N 369.417 4.175 30 1 FIEF N#Cc1cccc(NC(=S)NC(=N)Cc2c(Cl)cccc2Cl)c1 26376182 BYXJWTFTDZEPEU-UHFFFAOYSA-N 363.273 4.371 30 1 FIEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C(C)(C)[C@@H]13 2356781422 BDSWFNVYPZVFAO-KPIGIJKLSA-N 374.477 4.106 30 1 FIEF CCCCCCN=C1CC(C)(C)[C@H](C(=O)OC)C(O)=C1C(=O)CCC 2356820095 FIEVNUPRUUEFFT-KRWDZBQOSA-N 351.487 4.408 30 1 FIEF C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C\c3cc(C(=O)OC)c(o3)C1)OC2=O 136097962 MBPPADJEJHCJGU-AFYSSFTJSA-N 356.418 4.240 30 1 FIEF CO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21 40818602 KDUYYXBFBFDIIF-RCCKNPSSSA-N 370.206 4.121 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)c(F)c2)N1 587725313 PDSXRTKOEDNQFV-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OC(F)F)c(C=O)c1 587914685 GFPQOZVQAKDSQN-UHFFFAOYSA-N 350.748 4.471 30 1 FIEF CCOc1cc(-c2cccc(F)c2)nn1-c1snc(SC)c1C#N 587873159 VKOMBMMZHRKRDX-UHFFFAOYSA-N 360.439 4.127 30 1 FIEF CN1CCc2c(Br)cccc2[C@@]12CCCC1=C2C[C@H](CC#N)O1 963288858 GJKRKDRVAMTTRJ-ORAYPTAESA-N 373.294 4.273 30 1 FIEF CC(=O)ON(C(=O)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 58650321 KJSUSTNMWPUCDC-UHFFFAOYSA-N 359.381 4.043 30 1 FIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)c3ccccn3)cc2)cc1 113413693 UTAMDLNKIOIZBH-SFHVURJKSA-N 370.452 4.371 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)CC=CC=C1C(=O)OC 2356518633 WKBFUNWYGOKFCQ-BPXKWBHBSA-N 374.477 4.260 30 1 FIEF CCC(=NCCc1ccc(OC)c(OC)c1)C1=C(O)CC(C)(C)CC1=O 2356857414 SIHFDBBLGWUTQJ-UHFFFAOYSA-N 359.466 4.299 30 1 FIEF CCc1c(C#N)c(-c2ccc(-c3cccc(OC)c3)cc2)c(C(=O)O)n1C 38147779 RTLYHQVKSKQSSZ-UHFFFAOYSA-N 360.413 4.500 30 1 FIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc(O)c1 40877801 PTLWKBKFWILIQV-CSKARUKUSA-N 354.402 4.217 30 1 FIEF C=C(C)COc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587438214 DBSGVGFFWZVQTL-ZHRRBRCNSA-N 366.413 4.147 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1 587882380 WSWLQOGDHZNRSS-UHFFFAOYSA-N 352.648 4.357 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2ccccc12 587889579 ZVPFLNRASXZFNM-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF C#Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814387 HMPRICOHHDDFCY-CWTRNNRKSA-N 358.254 4.367 30 1 FIEF COc1ccc([C@H](C#N)[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587379028 RFLUDUBFDQUZHU-MGPUTAFESA-N 370.836 4.271 30 1 FIEF O=C1C=Cc2ccccc2[C@@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962721934 XZLLJVNTWDOSOM-KSFYIVLOSA-N 365.473 4.029 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(C)c3)[C@H](C)[C@H]21 1772582054 KRNMQYGCWCSBHN-YZFLGKMQSA-N 368.473 4.464 30 1 FIEF CS/C(=N\c1ccccc1)c1c(O)c2cc(SC)ccc2n(C)c1=O 100834077 BCWDQCZFQUCCAS-ZZEZOPTASA-N 370.499 4.407 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NC)C1=O 2356715463 XQQSHLVZAKUOGJ-KCHGYLQPSA-N 357.494 4.243 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 2356738286 CSKGQQSOYCXIQV-YUMYIRISSA-N 362.510 4.367 30 1 FIEF CC(C)c1ccc(N/C(=N\O)c2cccnc2OCC(F)(F)F)cc1 72181973 DIINCRJAPVRKRE-UHFFFAOYSA-N 353.344 4.394 30 1 FIEF C[C@H](c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1 43025738 VLFJWWQCQZUSSI-CQSZACIVSA-N 357.889 4.488 30 1 FIEF C#Cc1ccccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587814384 HMPRICOHHDDFCY-BLVKFPJESA-N 358.254 4.367 30 1 FIEF COc1cccc2sc3ccc(C#CC4(N)CCCCC4)cc3c(=O)c12 15934048 OKHNIOWARHFHCS-UHFFFAOYSA-N 363.482 4.436 30 3 FIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)Cc4ccccc4)[C@H]3C[C@H]12 5529915 GZTKHMWCEUGWEE-XARADAHVSA-N 353.506 4.433 30 1 FIEF CCCCCCCCCCCCC/C=C1/C(=O)OC[C@@]1(O)COC(C)=O 34800400 QPFLDCDVYVXFIK-SACXWWFQSA-N 368.514 4.465 30 1 FIEF CCCCCCCCCC[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C 34800540 UZOFJSPXOMWUFZ-FPOVZHCZSA-N 360.542 4.055 30 1 FIEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@H](CN3CCOCC3)C2=O)cc1 73370588 SHXFCGXJNQXGFS-HOHWLGBASA-N 355.522 4.226 30 1 FIEF C=C(C)[C@H]1C[C@@]23C(=O)C(C(=O)[C@@H](C)CC)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O 103558576 DKJCHNIBHLUBRY-KWQNLPBFSA-N 358.478 4.200 30 1 FIEF biogenic,in-vitro CC(=O)O[C@H]1/C=C(C(C)C)\C=C\[C@@](C)(O)CC/C=C(/C)CC[C@@H]2O[C@@]12C 138788281 HVKLCFQGBOCFBB-AVLNBLAVSA-N 362.510 4.486 30 1 FIEF N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)on1 473126172 ZHFQBHQILPSTNK-CJLVFECKSA-N 350.765 4.169 30 1 FIEF Brc1ccnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc12 586901411 KOROMPUBWVDGFP-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF Cc1cc(Cl)ccc1C#Cc1nc2c(F)cnc(Br)c2[nH]1 587067127 OQTYRNZLYHXQSA-UHFFFAOYSA-N 364.605 4.221 30 1 FIEF N#Cc1cc2nc(/C=C/C(=O)Nc3ccccc3)[nH]c2cc1C(F)(F)F 587244662 QUTFOKVRYDEPDN-VOTSOKGWSA-N 356.307 4.105 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587807894 DYFOAGRYBDQTEA-JECHBYEQSA-N 354.263 4.073 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Cl)c1OC 587899511 DNOVCFCETJVMFZ-UHFFFAOYSA-N 352.173 4.319 30 1 FIEF CC[C@H]1CCCCN1C1=N/C(=C2\C=CC=C(OC)C2=O)Nc2ccccc21 104028993 CIDBISCEVPRGSI-OSGFXRFRSA-N 363.461 4.004 30 3 FIEF CC(NC(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 3188749 JFEYUQSIONTIIB-UHFFFAOYSA-N 354.172 4.109 30 1 FIEF biogenic C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1ccc3c(c1)OCO3)[C@H]2C 13460287 UVDMRNDOXNATBL-KPZWWZAWSA-N 370.401 4.235 30 1 FIEF biogenic,in-vitro CC1=CC(=O)c2c(ccc(-c3ccc4cc(C)cc(O)c4c3O)c2O)C1=O 15148896 AUDXGGMYRPKMIO-UHFFFAOYSA-N 360.365 4.257 30 1 FIEF biogenic CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1 59701678 LOODWCXDPQQAPY-LJQANCHMSA-N 351.406 4.031 30 1 FIEF C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1ccnc1 66112712 RIHDFCZNDAOVEA-KEVKDDMLSA-N 367.836 4.480 30 1 FIEF CN(C(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C1CCCCC1 68573567 ZSQYMQPXQUSAME-UHFFFAOYSA-N 374.247 4.386 30 1 FIEF biogenic CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)cc(O)c1 169329735 KZMJDUPDYNIFGT-UHFFFAOYSA-N 363.460 4.375 30 1 FIEF C/C=C(/C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2 195777908 MBFFYFBHNRLSMO-XFFZJAGNSA-N 354.402 4.443 30 1 FIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)O)c(CCCCC)cc(O)c3[C@H]21 202695592 HJMCQDCJBFTRPX-RSGMMRJUSA-N 374.477 4.405 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253697344 QIDUACWPQSEWSX-OMCNTIPVSA-N 352.474 4.226 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(F)cc(F)c3[nH]2)c1 587230461 KPELKNSMBUTCJM-UHFFFAOYSA-N 361.355 4.387 30 1 FIEF CC1(C)[C@H](C#N)[C@H]1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337685 OJCGWZOUXYOFJC-QWJIHBKKSA-N 365.404 4.445 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(F)cc1)(c1ccc(C#N)cc1)O2 587384970 QMQVTFWLWJBFOT-QHCPKHFHSA-N 372.399 4.497 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(F)(F)C[C@H]2C#N)N1 587720117 MRAUCHREZITUEP-RBIVETJNSA-N 373.216 4.277 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2cccnc2)N1 587776863 YRAJFVRSBYIEKF-SGTLLEGYSA-N 374.257 4.065 30 1 FIEF CC[C@H](C#N)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962220 WJAZPAWOVDEHSH-CXAGYDPISA-N 352.400 4.122 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@]12CC(=O)O[C@@H]1O2 2356637185 JVRBLQBHZBEWFM-PLWAMTLXSA-N 362.466 4.148 30 1 FIEF COc1ccc(C(=O)/C=C/N2CCC(Cc3ccccc3)CC2)c(O)c1 45349301 ISYJPGFTYMAUBK-SDNWHVSQSA-N 351.446 4.052 30 1 FIEF Cc1cc(=O)oc2cc(/N=C/c3ccc(Br)cc3O)ccc12 299859247 FPMYOMFCXPAASN-DJKKODMXSA-N 358.191 4.320 30 1 FIEF C=CCc1cccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@H](C)N4)[nH]c12 587122648 CSFYSLCLDMDXCD-IINYFYTJSA-N 361.371 4.462 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2cccnc2)N1 587775543 ROBKCLKEHRQQIZ-XIKOKIGWSA-N 374.257 4.065 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(C#N)cc2)nc1 587907803 GJCFKUCPVYNYRV-UHFFFAOYSA-N 361.788 4.202 30 1 FIEF CC[C@]1(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)CC(=O)c2ccccc2C1 587959100 CLEWQYAHUHNSRW-JOCHJYFZSA-N 354.413 4.074 30 1 FIEF Cc1c([C@@](O)(c2cscn2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653876693 RLTJXSXXZSNQFP-GFCCVEGCSA-N 366.286 4.140 30 1 FIEF O=C(O)C#Cc1ccc(OCc2cccc(OCc3ccccc3)c2)cc1 1857770103 BRBHZPAMFGMZNZ-UHFFFAOYSA-N 358.393 4.281 30 1 FIEF CCOC(=O)/C(=N\Nc1ccccc1)c1csc(Nc2ccccc2)n1 13468310 HKURHPZOMWCKLB-QJOMJCCJSA-N 366.446 4.266 30 1 FIEF CN(C)CCCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 13471887 BDEIMGXATZTYOY-SISOCKRQSA-N 364.574 4.468 30 1 FIEF COc1cc(OC)c2c(c1C[C@H]1OC1(C)C)O[C@@H](c1ccccc1)CC2=O 15115103 DGYXPQJZXKXNTL-VQIMIIECSA-N 368.429 4.130 30 1 FIEF biogenic CCCCCCCCCCCCCCC(=O)C(=O)NCC(=O)OCC 44387200 OUAFHJCWFYXWSR-UHFFFAOYSA-N 355.519 4.326 30 1 FIEF in-vivo O=C(CCCCCCC(=O)Nc1ccc2c(c1)Cc1ccccc1-2)NO 49069547 XTZQXJCFFMSQNR-UHFFFAOYSA-N 352.434 4.042 30 1 FIEF C=CC(NC(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574962 ZFTYITNHLBQGJS-UHFFFAOYSA-N 366.183 4.275 30 1 FIEF biogenic CC(C)c1cccc(Oc2ccc(/C(=N/O)NCc3ccncc3)cn2)c1 72100824 YTQFJUMQZQKAQR-UHFFFAOYSA-N 362.433 4.318 30 1 FIEF CCCCCC[C@H]1O[C@H](OC(C)(C)C)C=C(CN2CCCCC2)C1=O 103170375 CPBRWRNKTGLADC-RTBURBONSA-N 351.531 4.478 30 1 FIEF N#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587557898 PTPPRYMQQHRVIB-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(-c2c[nH]c(=N)s2)ccc1OC 587921185 WSLDSBXHUASKTE-UHFFFAOYSA-N 370.861 4.293 30 1 FIEF COc1cccc(/C=C/C(=O)c2c(O)c3cc(C)c(C)cc3oc2=O)c1 1857766534 ILBJOFZJDBWZJT-BQYQJAHWSA-N 350.370 4.020 30 1 FIEF CC(=O)[C@@H]1[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 2356316014 WFZJPTGGAJQTCK-DTPUCHFDSA-N 360.469 4.241 30 1 FIEF COC1=CC(=O)CCc2cc(c(OC)cc2OC)-c2cc(ccc2O)CC1 2356577835 TVECIMNPKYWAPR-UHFFFAOYSA-N 368.429 4.055 30 1 FIEF CC=C(C)C(=O)O[C@@H](COC(C)=O)COC(=O)CCCCCCCCC 2356764667 AOYBNIOGDBRTNZ-SFHVURJKSA-N 370.486 4.111 30 1 FIEF Cc1cc(Cl)cc(C)c1Oc1nc(N)nc(Nc2ccc(C#N)cc2)n1 5930717 NQELXTUHYQTODI-UHFFFAOYSA-N 366.812 4.132 30 1 FIEF C=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14677543 CUPDSIYSUFFHEY-PKOBYXMFSA-N 356.418 4.096 30 1 FIEF biogenic N#CCCCOc1cccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)c1 28463768 SFYSKEIXLKHHSL-UHFFFAOYSA-N 369.808 4.491 30 1 FIEF Cc1c(CN[C@H]2CC[C@@H](F)C2)nn(CCC#N)c1-c1cc(F)cc(F)c1 43075913 LJTOZIFFXNLWEQ-PBHICJAKSA-N 362.399 4.031 30 1 FIEF in-vivo COc1cc(OC)c(/C=C/C(=O)c2c(O)ccc3ccccc23)c(OC)c1 205420113 YBADECLQEQFOBJ-PKNBQFBNSA-N 364.397 4.467 30 1 FIEF N#Cc1cc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)ccn1 224556806 GSVAPQIUYSUQMX-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF CCC/C=C/C#C/C=C\C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 224899200 IPYNNTXVGLIHRS-MAIJLYKNSA-N 370.445 4.185 30 1 FIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12 261077232 BBPIYWKWDHEGML-LJKHKTILSA-N 354.490 4.306 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3ccc(C#N)cn3)cc1)O2 587393712 KLQPMFXVNCHAOB-OAQYLSRUSA-N 355.397 4.217 30 1 FIEF C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574809 YXHVKUPHPNYIFA-UGKGYDQZSA-N 357.365 4.141 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(=O)C1(CCOCC1)C2 587908340 ZNZZJHGWQSGAOH-UHFFFAOYSA-N 366.844 4.284 30 1 FIEF CC(=O)[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356467693 ADAGZDQSLWVWDS-KFUOQGCUSA-N 356.506 4.106 30 1 FIEF CCC(=O)[C@H](C)[C@H](C[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C)OC(=O)[C@H](C)CC 2356803099 WSOPNRKJBQQGGJ-MGYLJIMESA-N 366.498 4.238 30 1 FIEF Cc1ccc(C(=O)/N=C(\N)Nc2ccc(OCc3ccccc3)cc2)cc1 26846219 WVMUOQYEFOWHQJ-UHFFFAOYSA-N 359.429 4.141 30 1 FIEF C=CCOc1ccc(-c2coc3cc(OCC=C)cc(O)c3c2=O)cc1 103296168 ZYIRKGFBHLSXRQ-UHFFFAOYSA-N 350.370 4.295 30 1 FIEF CC[C@@H]1CC[C@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64586051 IOFPKNOWAZVTNF-LRTDBIEQSA-N 364.449 4.155 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@@](C)(OC(C)=O)CCC(=O)C[C@@H]1C 2356677504 RSHXWLJDIFMEHT-JVVWVHRUSA-N 362.510 4.319 30 1 FIEF CC(C)n1cc(-c2ccc(C#N)c(F)c2)c2ccc(NS(C)(=O)=O)cc21 66065899 JIKFLEZNTIZKCI-UHFFFAOYSA-N 371.437 4.271 30 1 FIEF CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]21C 473234815 AJAMXPWEAPICIM-XCAPYKEYSA-N 354.490 4.171 30 1 FIEF COC(=O)c1cnc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1 587908979 NZFMXMFHRVVJDB-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(-c2csc(=N)[nH]2)ccc1OC 587920544 HHWHOWKBJRQBJH-UHFFFAOYSA-N 370.861 4.293 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C[C@H](C)C#N)(c1cccnc1)CC2=O 587491515 UIZDPYKILHBQLC-LHSJRXKWSA-N 350.418 4.150 30 1 FIEF COc1cc(OC)c2c(c1C[C@@H]1OC1(C)C)O[C@H](c1ccccc1)CC2=O 15115097 DGYXPQJZXKXNTL-LPHOPBHVSA-N 368.429 4.130 30 1 FIEF biogenic N#CCCN[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40575324 DQGQSQRPSMPLCS-DEOSSOPVSA-N 367.452 4.047 30 1 FIEF N#Cc1ncn2c1CN=C(c1ccc(Cl)cc1)c1cc(Cl)ccc1-2 95554864 PYMMXNCSZNYREQ-UHFFFAOYSA-N 353.212 4.402 30 1 FIEF C=CCOc1cc2oc(-c3ccc(Cl)cc3)cc(=O)c2c(OC)c1C=O 169354122 QDXRSEPRMGWDKI-UHFFFAOYSA-N 370.788 4.499 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)C(=O)C[C@H]32)C1 253961182 MPXJSJVWSXWSNI-JVARHSOFSA-N 372.505 4.265 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(O)cc2)nc1 587908331 QXCYVXOCDBMGBJ-UHFFFAOYSA-N 352.777 4.036 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](O)c2nccs2)cc1 587921010 RWZFNBLYKWYQLM-GOSISDBHSA-N 355.846 4.287 30 1 FIEF Cc1nc(-c2cc3cc(OC4CCCC4)cc(C#N)c3[nH]2)sc1C(=O)O 653768341 DFHKZGRJQDSQPR-UHFFFAOYSA-N 367.430 4.491 30 1 FIEF COc1ccc([C@H](C#N)[C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1OC 963101227 QPVFDCAGWKNFKR-LZNRXBQRSA-N 366.436 4.212 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCNc1ncccc12 963198712 WPIQLRMKTYEAQJ-ISKFKSNPSA-N 366.468 4.264 30 1 FIEF N#Cc1ccc(CNc2c(-c3ccc4nccn4c3)nc3ccccn23)cc1 1857572947 GKIQQRHIFTZLFJ-UHFFFAOYSA-N 364.412 4.133 30 1 FIEF CC(=O)OC[C@]1(O)CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@H]1C(=O)C=C[C@H]1C 2356540189 OXJCRLPBDYVRRB-QKINTPNGSA-N 360.494 4.001 30 1 FIEF COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@]32C)[C@@]1(C)CC(=O)c1ccoc1 2356679032 DCCBVOUCNYLYEK-LPFVZPDWSA-N 360.450 4.016 30 1 FIEF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@@H]1c1cccc(C#N)c1 26824898 UHFNTHXCIOXLFJ-WENBPLFZSA-N 368.433 4.006 30 1 FIEF N#Cc1ccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc1 29043276 VPEQURIWBMCLKC-UHFFFAOYSA-N 365.780 4.218 30 1 FIEF Cc1ccc(/C(=N/O)N2Cc3ccccc3C2)c(Oc2cccc(F)c2)n1 72180682 OQGUGBIHRZSYBD-GFMRDNFCSA-N 363.392 4.473 30 1 FIEF CC(=O)N[C@H](C)CCc1ccc(C#Cc2ccc(OCC3CC3)cc2)cc1 113410977 LCIKHMCPOKJENY-GOSISDBHSA-N 361.485 4.332 30 1 FIEF Nc1ccc2nc(SC3=C(O)C[C@H](c4ccccc4)CC3=O)[nH]c2c1 299832936 MJBQIDQBUSDEPK-LBPRGKRZSA-N 351.431 4.154 30 1 FIEF C#Cc1ccc(N/C=C(\C(=O)OCC)C(=O)c2ccccc2Cl)cc1 28701954 ZWECJBNMWVYXBN-LGMDPLHJSA-N 353.805 4.063 30 1 FIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccccc1F 104116182 DCQWQZQSZFLYPY-HVESIFNPSA-N 373.432 4.264 30 1 FIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cccc(Br)c1 139790432 FOLHNAYHMDRVKR-JMQWPVDRSA-N 371.230 4.410 30 1 FIEF C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cccnc4)c23)c1 218983978 KIQSBYGVSHMWEP-UHFFFAOYSA-N 355.401 4.202 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3ccc(C#N)cn3)cc1)O2 587393711 KLQPMFXVNCHAOB-NRFANRHFSA-N 355.397 4.217 30 1 FIEF CNc1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880176 STEWRTXAKYQWFE-UHFFFAOYSA-N 361.272 4.054 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1OC(C)(C)C 587902846 BRJAQABNSSEYIK-UHFFFAOYSA-N 351.233 4.369 30 1 FIEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1)c1ccccn1 1772618505 IQGKPEZPNWLLAU-VAWYXSNFSA-N 352.397 4.225 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CC[C@@H]2O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2C=C(C)C1 2356795182 IKQAYJYUERLYHC-PBVWOCPUSA-N 374.477 4.174 30 1 FIEF N#Cc1c(N)[nH]c(C(=O)c2ccccc2)c1-c1ccccc1Br 95569691 KOKPVDHVSZVMHA-UHFFFAOYSA-N 366.218 4.129 30 3 FIEF CCc1sc2nc(SCC#N)n(-c3ccc(F)cc3)c(=O)c2c1C 28949162 OPFPORCTFWJZLQ-UHFFFAOYSA-N 359.451 4.073 30 1 FIEF CCCCCCCCCCCC1=C(OC(C)=O)C(=O)C=C(OC)C1=O 44386713 OCXHIYJUCQYANC-UHFFFAOYSA-N 350.455 4.407 30 1 FIEF biogenic,in-vitro COc1ccc(OC)c([C@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)c1 103168807 MUCXKQJRCINITL-JOCHJYFZSA-N 374.440 4.207 30 1 FIEF Cc1ccc([C@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587729057 BRZNYNNLGOIHEV-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2)N1 587732519 LWWKSIWDTRZKGF-KPZWWZAWSA-N 359.242 4.280 30 1 FIEF CCOC(=O)c1[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1O 587907090 DBEYZMIWDBMCME-UHFFFAOYSA-N 369.804 4.112 30 1 FIEF O=C(O)c1ccc(NN=C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 2356854054 OFAUCTAYBHPSGI-UHFFFAOYSA-N 361.357 4.158 30 1 FIEF COc1ccc(CNC(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CC#N)C=C2C)cc1 2356307941 FSWAGLIKVZLHNV-ZJOUEHCJSA-N 354.494 4.470 30 1 FIEF CCCCCCC=C[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H]1CCC(=O)O1 2356312393 WYNWDLKQENOXRK-AVRDEDQJSA-N 372.461 4.142 30 1 FIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@H](c2cccc(O)c2)N1 103208444 POKWYQZOWDFQIO-LJQANCHMSA-N 364.474 4.053 30 1 FIEF CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@H]1CCCC(=O)NCCO 27646008 RTDIKSCKKJORSI-GDDFJHIESA-N 363.542 4.452 30 1 FIEF C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@@H](O)Cc1c(O)cc(C)cc1O 66079938 XPOIWYNJBIPBTC-VFIVLBOOSA-N 360.494 4.287 30 1 FIEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)NC1CCCCC1 29490048 BYKYCYFFTUSTPW-QGZVFWFLSA-N 374.579 4.419 30 1 FIEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 2356676250 QZWWCDOHKKJBOK-CVLAHNAFSA-N 354.490 4.275 30 1 FIEF Cc1ccc(CN/C(=N\O)c2ccnc(Oc3ccc(Cl)cc3)c2)o1 72183750 IRYUTIRIPQJVFP-UHFFFAOYSA-N 357.797 4.354 30 1 FIEF Cc1cc2c(cc1C)[n+](=O)c(C(=O)/C=C/c1ccccc1Cl)c(C)n2O 138192973 CIMZCCANEKTDEU-CMDGGOBGSA-N 369.828 4.268 30 1 FIEF C/C(=N\N=C1/SCC(=O)N1Cc1ccccc1Cl)c1cccs1 653867771 ODIOEHIMFNTPFY-DZKKHAQYSA-N 363.895 4.257 30 1 FIEF CCOc1ccccc1OCc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587780202 NRIUNIVSRHJXQI-UHFFFAOYSA-N 361.323 4.431 30 1 FIEF C#CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790115 FLXUFGOKMLUCAC-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc([N+](=O)[O-])cc1C(F)(F)F 587913811 IZXCAXDRLFUQRI-UHFFFAOYSA-N 356.687 4.070 30 1 FIEF CC1(C)OB(C2=CC[C@@H]([C@]3(C)NCCc4ccc(O)cc43)CC2)OC1(C)C 963341114 KOIXCYJSGJPIEK-ZHRRBRCNSA-N 369.314 4.111 30 1 FIEF COc1ccc(/C=C(\C)C(=O)c2cc(N(C)C)nc3ccccc23)cc1O 1857620889 ZDNUVYHJTMXLNC-SDNWHVSQSA-N 362.429 4.301 30 1 FIEF CC(=O)O[C@H](C)CC1=C(O)C(=O)c2c(ccc3c(C)c(C)cc(C)c23)C1=O 14659944 YUDHACFHDXCAPH-GFCCVEGCSA-N 366.413 4.298 30 1 FIEF biogenic CO/N=C(/c1cc(OC)c(OC)c(OC)c1)c1ccc2ccccc2c1 42878995 DVDHCFLGHXFDHS-LSDHQDQOSA-N 351.402 4.264 30 1 FIEF CC(=O)N1N=C(c2cc3ccccc3nc2C)C[C@H]1c1ccc(C#N)cc1 103273606 NPYYQARVPUEKSB-QFIPXVFZSA-N 354.413 4.113 30 1 FIEF N#Cc1cc(Br)c2[nH]c(/C=C\c3ccccc3C(=O)O)nc2c1 586882149 KTFURAFIQQCWTE-WAYWQWQTSA-N 368.190 4.066 30 1 FIEF COc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1F 587120387 GXIBTGSDCUNKKA-UHFFFAOYSA-N 368.212 4.138 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C2)C3=O 587422200 SFDZVTZFMRCPEM-QPUJVOFHSA-N 372.236 4.034 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-] 587914070 VTKOIHLDVJKUKL-UHFFFAOYSA-N 356.687 4.070 30 1 FIEF CCCCCC=CC[C@@H]1O[C@H]1CC=CCC=CCCCC(=O)NCCO 2356710204 TYRRSRADDAROSO-SFTDATJTSA-N 363.542 4.452 30 1 FIEF Cc1c(/N=C/C=C(\O)c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 101743531 OJEHTIGGVFMYQK-MYECPZRPSA-N 367.836 4.439 30 1 FIEF CC(=O)NCC(C)(C)c1ccc(C#Cc2ccc(OCC3CC3)cc2)cc1 113412182 TUIILPWTVKJBFZ-UHFFFAOYSA-N 361.485 4.289 30 1 FIEF CC1=CCC(C)(C)C=CC[C@]2(C)OC3=C(O)C(=O)[C@@H]4CO[C@H]([C@H]34)[C@H]2CC1 2356730633 WDFUVZRTUNQXHC-VYAYLOCYSA-N 358.478 4.478 30 1 FIEF COc1ccc2/c(=N/N=C/c3cccc(C)n3)cc(-c3ccccc3)[nH]c2c1 45318258 VCUMFJJKZPZIIP-BUVRLJJBSA-N 368.440 4.482 30 1 FIEF CCCCCCC[C@@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299821928 CMOHCDHSRURQGV-OAHLLOKOSA-N 366.454 4.346 30 1 FIEF COc1cccc(-c2c(CC=O)c(C(=O)O)nc3c2oc2ccccc23)c1 587365640 IDJRYGRTVONZGE-UHFFFAOYSA-N 361.353 4.096 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cc2c[nH]c(=N)s2)cc1 587920252 BBIIKUIZNFVHMQ-UHFFFAOYSA-N 354.862 4.208 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccccc4C#N)o1)[C@@H](C2)C3=O 587430243 SOHRVCLDKKYPPV-KSFYIVLOSA-N 357.365 4.316 30 1 FIEF COc1c(F)cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc1F 587135011 PLBIVIQBRZIUQZ-UHFFFAOYSA-N 364.149 4.151 30 1 FIEF C#C[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351430 GMOPSPDIXIBCNH-JTHBVZDNSA-N 358.368 4.419 30 1 FIEF Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894013 OQQQHQAEAGZJIK-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF N#Cc1cccc([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)n1 963196614 QRCFBEAAOOKGQS-DHIUTWEWSA-N 350.425 4.166 30 1 FIEF COc1cccc([C@]2(CC#N)c3cc(OC)ccc3CCN2C(C)C)c1 962086988 DYSHIDBVKYKURQ-JOCHJYFZSA-N 350.462 4.128 30 1 FIEF C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(C)n2)cc1 1857558555 FXUCYNCASWOQAD-UHFFFAOYSA-N 354.409 4.143 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccc2[N+](=O)[O-])(C2CC2)N1 6567772 BXKCPLKQZJHTRJ-IBGZPJMESA-N 367.792 4.040 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3ccco3)cc2)cc1 113410918 LIAIPYHRKQJQTK-SFHVURJKSA-N 373.452 4.439 30 1 FIEF CCc1nccc(-c2ccc(C(F)(F)F)nc2)c1C#Cc1ccc(N)nc1 116742769 ZFZWXBMCPVPEBR-UHFFFAOYSA-N 368.362 4.102 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(F)c1O 587915854 XWRHGBDYACVNOW-UHFFFAOYSA-N 355.590 4.356 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2nnn(C(C)C)c2c(F)c1F 587918046 ZHXHNHQKCUWMSH-UHFFFAOYSA-N 361.779 4.352 30 1 FIEF COc1ccc2c(c1OC)[C@](C)(c1ccc(C#N)cc1Cl)N(C)[C@@H](C)C2 962572450 KYWLXMOMMDFRAZ-ZSEKCTLFSA-N 370.880 4.369 30 1 FIEF COc1cccc2cc3c(nc12)[C@@](C)(/C(=C\c1ccccc1)C(C)=O)NCC3 963046227 IPDVFBJLPVJEEE-FIYNTEMGSA-N 372.468 4.277 30 1 FIEF CCCCCCCCCCCCNC=c1[nH]c(=C2C=CC=N2)cc1OC 2356389010 COJSAWCEMIOIHH-UHFFFAOYSA-N 357.542 4.021 30 1 FIEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@@]12O 2356481924 BATOXKDEPPPOBQ-HKDUHGGJSA-N 367.489 4.083 30 1 FIEF CC(C)=CC[C@H](OC(=O)CC(C)C)c1coc(C2=CC(=O)C=CC2=O)c1 2356535369 XLVWQIYAYBPMGT-IBGZPJMESA-N 356.418 4.358 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]12 2356554044 POKKLMMGTSYIOG-MHTWAQMVSA-N 374.477 4.078 30 1 FIEF Brc1ccc([C@H]2C=C[C@H]3CCCN4CC[C@H]2[C@@H]3[C@]42CO2)cc1 95571445 NOBWCDBPAVRJBM-WSIUPNEHSA-N 360.295 4.177 30 3 FIEF O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3cc(Cl)ccc3o1)N2 64734959 YMGFWCVMRBGZKI-UHFFFAOYSA-N 370.840 4.172 30 1 FIEF COc1ccccc1Cc1cc2c(N)nc(-c3cccc(C#N)c3)nc2s1 96907781 HCPSIVGZIXIKOE-UHFFFAOYSA-N 372.453 4.412 30 1 FIEF C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1 103224125 SLXSRJLIZNLAQB-CPNJWEJPSA-N 365.349 4.130 30 1 FIEF COc1cc(-c2ccccc2C)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N 140214170 QLSDCZWWZVSFDC-HNNXBMFYSA-N 372.472 4.089 30 1 FIEF CCCOc1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cc1Br 587188250 PHXDGPJKHIKNHA-UHFFFAOYSA-N 372.222 4.358 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(C)(C)C[C@@H]2C=O)N1 587824502 XEENDIHWCVTXJT-BVRBVLIYSA-N 368.290 4.343 30 1 FIEF CC1(C)OB(C2=CC[C@H]([C@]3(C)NCCc4ccc(O)cc43)CC2)OC1(C)C 963341111 KOIXCYJSGJPIEK-AOMKIAJQSA-N 369.314 4.111 30 1 FIEF CCC/N=c1\c(/N=C(\O)COc2ccc(C)cc2)c(O)oc2ccccc12 103705743 IQKGRWVBMAYLNI-QOCHGBHMSA-N 366.417 4.425 30 1 FIEF CCOC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(C)=C2CC1 2356443395 KNLFAXAQSAHCCF-KNKQGSTJSA-N 374.477 4.176 30 1 FIEF O=C(OCc1ccccc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 3188816 BESXCHFIITUEFP-UHFFFAOYSA-N 354.168 4.403 30 1 FIEF biogenic O=C1CC[C@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br 34633763 UGDLUQNHBYZYAF-LJQANCHMSA-N 355.231 4.355 30 1 FIEF C=C(C)c1cc2c(s1)c1cnn(Cc3ccccc3F)c(=O)c1n2C 36380017 RCPHHYQEZRGDOV-UHFFFAOYSA-N 353.422 4.170 30 1 FIEF C[C@]1(c2nc3cc(C#N)cc(Cl)c3[nH]2)C=C(c2ccccc2F)NO1 587158546 XMSSCTNZAAMIBF-GOSISDBHSA-N 354.772 4.018 30 1 FIEF N#Cc1cc(F)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587568923 GEYSTNMACCWYBZ-RXVVDRJESA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1[nH]nc2ccc(Br)cc12 587913353 QNLJBBOZPWRLKA-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)CC(C)C 587917173 CRKBGIKVXHRADJ-UHFFFAOYSA-N 362.878 4.178 30 1 FIEF C[C@H]1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2N1 587884816 RXNODXWDUBUDFP-ZDUSSCGKSA-N 373.283 4.060 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C#Cc2ccccc2)N1 587816306 WFJOTJBGCDHFAI-YJYMSZOUSA-N 358.254 4.389 30 1 FIEF C=C(C)[C@@H]1C[C@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@H](C)CC)=C3O 101631178 TZUMPSGMPXZTHQ-TVRYFOLPSA-N 358.478 4.200 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26490649 XFKPSXUCNGWGQH-HVLFJMCCSA-N 359.466 4.034 30 1 FIEF COc1ccc(/C=N\Nc2cc(C)nc3ccc(OC)cc23)c(OC)c1 33932527 LEHNGCPHFSETMC-MTJSOVHGSA-N 351.406 4.015 30 1 FIEF Clc1cccc2c1CC[C@H](Cn1cncn1)/C2=N/OCc1ccccc1 40407647 PEDWQXLPDWKZOZ-UVPKWBSNSA-N 366.852 4.115 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)C(=O)C[C@H]32)C1 253961188 MPXJSJVWSXWSNI-ZAEAWLOYSA-N 372.505 4.265 30 1 FIEF Cc1cc(C#Cc2nc3cc(C(F)(F)F)c(F)cc3[nH]2)ccc1[N+](=O)[O-] 587261486 CGWDBBFTWFGYGD-UHFFFAOYSA-N 363.270 4.337 30 1 FIEF C=CC[C@@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989665 OBPRKAOKMSKKAY-OAHLLOKOSA-N 373.408 4.375 30 1 FIEF Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1 587886693 PFOODDAKNAKJNF-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)o1 587733145 NXWBYLQNWCJYTR-DYZYQPBXSA-N 363.230 4.181 30 1 FIEF COC1=C(CCC2CCCCC2)C(=O)c2c(OC)cc(OC)cc2C1=O 1857645645 ZEHJNUVPCUZIGZ-UHFFFAOYSA-N 358.434 4.344 30 1 FIEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(C)O 12480572 UQVKMBXGBQPSIA-BULSNMFISA-N 374.521 4.201 30 1 FIEF CN(C)CCO/N=C\C[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 26181929 MFCVFLQUHVFHHL-NAKGKNSUSA-N 364.574 4.468 30 1 FIEF CCOc1ccc2nc(C)cc(N/N=C/c3ccccc3[N+](=O)[O-])c2c1 45201089 PUZAACBRCOHFFX-UDWIEESQSA-N 350.378 4.296 30 1 FIEF CO[C@H]1CCC2=C(C[C@@H]3C([C@H](C)CC/C=C(\C)CO)=CC[C@]3(C)O2)C1=O 85976403 RETJUHNLXFFREX-JVMQZRINSA-N 360.494 4.099 30 1 FIEF N#C[C@@H]1CC(F)(F)CC[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587556132 NNVKKNJTPWWYMN-SLSDUTBNSA-N 371.339 4.052 30 1 FIEF CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OC 587903565 JRTQZPGPXWWZHM-UHFFFAOYSA-N 371.864 4.239 30 1 FIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c2sc(N)c3C#N)N1 962951884 PFFBNYATJYCKIR-QKVFXAPYSA-N 362.502 4.187 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)N4CCNCC4)[C@@H]2CC[C@H]1C3 1772569667 ABOGEAWDEWEREZ-HLLYSYHASA-N 370.581 4.387 30 1 FIEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=CC=CC1=C(C)C(=O)[C@@](C)(O)O1 2356697295 CEFLFJSAQJIEGR-CNDZOEFASA-N 360.494 4.226 30 1 FIEF C=C(C)C(=O)OCCOC(=O)/C=C/c1ccc(Oc2ccccc2)cc1 27650989 FMIPWQHJSHZFLL-JLHYYAGUSA-N 352.386 4.155 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 101145933 ZWXWLIRGVCGFJK-KLLUNRAKSA-N 364.441 4.050 30 1 FIEF CC(C)Oc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1 113409665 DZUHBPZZHIYHPD-SFHVURJKSA-N 361.485 4.331 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@H](OC)OC2=O)CC=CC=C1C(=O)OC 2356518634 WKBFUNWYGOKFCQ-DKZVUGQWSA-N 374.477 4.260 30 1 FIEF Cc1ccc(/C(=N/O)N2CC=CC2)c(Oc2cccc3ccc(C)nc23)n1 72185788 QGDIRPHFDNMIEL-GFMRDNFCSA-N 360.417 4.047 30 1 FIEF C#Cc1cccc(N(C)c2nc(Cl)nc3cc(OC)c(OC)cc23)c1 95560448 URKOQORBHPOFSN-UHFFFAOYSA-N 353.809 4.050 30 1 FIEF CC(C)(O)/N=C(/O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N=C(O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 261494614 LVMYOUOJYSDZSC-XFXISNIDSA-N 374.525 4.425 30 1 FIEF world C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C4(CC4)C[C@@H]3[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 261141658 NEYLJRNOSBUARA-AWQJLQLQSA-N 366.501 4.450 30 1 FIEF O=C(/C=C/c1ccc(Br)cc1)c1c(O)ccc2c1SCO2 299819690 BDJKIOQHSOHBLW-ZZXKWVIFSA-N 363.232 4.493 30 1 FIEF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)([C@H](F)C#N)CC2=O 587464064 HOMOPMYCOAXMNA-TZIWHRDSSA-N 369.392 4.076 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1c(F)cccc1Cl)[C@@H](C2)C3=O 587423923 LLBFKYITUJDZEH-KQHSUYLTSA-N 371.795 4.301 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587075158 DHXAMSOWROSCIS-OAHLLOKOSA-N 357.200 4.358 30 1 FIEF CCOC(=O)C(=O)C=C/C(Sc1ccccc1)=C(\O)c1ccccc1 1857536653 DEXLVKLOWBZTRU-YAJSPNASSA-N 354.427 4.394 30 1 FIEF N#Cc1cc(NC(=O)c2ccccn2)ccc1OCc1ccc(Cl)cc1 1857747268 NDOMFJHNPWVSAR-UHFFFAOYSA-N 363.804 4.438 30 1 FIEF C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc12 2496422 LZEIKPVKWHAHNK-NAYASGRBSA-N 362.473 4.126 30 1 FIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)n1 95897726 OJTGKSLRGSSVTQ-AABGKKOBSA-N 365.502 4.130 30 1 FIEF N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@@H]1CC2 100621008 QJNUVDIVTQSAOB-DENIHFKCSA-N 355.441 4.151 30 1 FIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\CC[C@@]3(COC(C)=O)O[C@H]3C[C@@H]12 195492464 FZPXORVKUGLVCP-PDXHOTRPSA-N 374.477 4.032 30 1 FIEF C=CCc1cccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12 587132282 PAFLOGDHNFMVEU-CYBMUJFWSA-N 363.408 4.261 30 1 FIEF COc1cc2c3c(c1)O[C@](C[C@H](C)C#N)(c1cccc(F)c1)[C@@H](C2)C3=O 587426327 CDXVLLAAQKAPDH-ODLKPZKQSA-N 351.377 4.027 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)c4ccccc14)[C@@H](C2)C3=O 587430990 LJTRVZNOZXYQRA-AOMKIAJQSA-N 358.397 4.052 30 1 FIEF N#Cc1ccc(N2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587513220 IVTWNCBDAHPYCS-UHFFFAOYSA-N 372.468 4.441 30 1 FIEF C=C1C=CN2C=C(c3cccc(C#Cc4cc(Cl)ccc4OC)c3)NC2=N1 587905531 YEKKNSBKLWOKIZ-UHFFFAOYSA-N 373.843 4.349 30 1 FIEF C=CCOc1ccc2c(c1)C(=O)c1cc(OCCCN(C)CC=C)ccc1-2 653723881 DJHQZUKTIAMWBS-UHFFFAOYSA-N 363.457 4.350 30 1 FIEF C/N=C(/c1ccc(Cl)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC 1857545585 FNFSSVJGSJPNBD-PYCFMQQDSA-N 369.852 4.187 30 1 FIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccccc1 1857753621 DACJEJDIMJTGSU-UHFFFAOYSA-N 361.441 4.087 30 1 FIEF CCCCC[C@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)NCCO 2356691805 WYVHLKMCZZDTOU-RTWAWAEBSA-N 363.542 4.452 30 1 FIEF CC1=C(c2ccccc2)C2=NC3=C(C(=O)CCC3)[C@@H](c3ccccc3)N2N1 100457430 HYPKMSAMBTYPQQ-JOCHJYFZSA-N 355.441 4.398 30 3 FIEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCc1ccccc1 13978747 LJCAAPHKUZSPLN-NRFANRHFSA-N 372.486 4.229 30 1 FIEF N#Cc1cccc(C2=Nc3ccc(C#Cc4cccs4)cc3NC(=O)C2)c1 101099858 INPOBALNOUNKHA-UHFFFAOYSA-N 367.433 4.483 30 1 FIEF CC1=N[C@@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CC1 169708730 XSQKUWZLKKUZPU-OAQYLSRUSA-N 360.848 4.199 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(F)c1F 587894420 IXYIUUFHVJGDSY-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF C=C1CCC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NC)C1=O 1857750666 XQQSHLVZAKUOGJ-UPOGBMBOSA-N 357.494 4.243 30 1 FIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@]12CC[C@](C)(CC(=O)OC)O2 2356526692 HBHMNYYMHINETF-GQFKRECVSA-N 350.499 4.011 30 1 FIEF CC1(C)[C@@H]2CC[C@@H](C3CCCC3)[C@]13CC(=O)C(CCCCN=C(N)N)=C3C2 85549662 XGPLHJDPWLCDGQ-QSAZIKIQSA-N 371.569 4.332 30 1 FIEF biogenic,in-vitro C=C(C(=O)OC)[C@H]1CC/C(C)=C\CC/C(C)=C/CC[C@](C)(O)[C@H](O)C1 238788385 KOTDQMNBCSVOMW-XIEAAWLJSA-N 350.499 4.081 30 1 FIEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2ccc(C#N)cc2[nH]1 587191123 KXXZEACZAXAEBK-SFHVURJKSA-N 362.433 4.391 30 1 FIEF C#Cc1ccc2c(c1)CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603620 ODGRAZMNCTTWQF-XUZZJYLKSA-N 368.388 4.177 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(OC(F)(F)F)cccc1C(=O)O 587915229 SXQFPLZPYSKHHN-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF CC(=O)O/N=C1\CC[C@@]2(C)[C@@H]3C[C@H]4OC(=O)C(C)=C4C=C3CC[C@@H]2C1(C)C 1857760266 PSOFOACVIGFVGT-JKUFDAIPSA-N 371.477 4.330 30 1 FIEF O=C1CO[C@@](C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1 14943887 ZMIOLCLUEBCNKV-QGZVFWFLSA-N 365.738 4.118 30 1 FIEF CCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@@H]2C1 49761854 IJTUBWAKYXYSTQ-FQEVSTJZSA-N 360.542 4.279 30 1 FIEF CCOc1ccccc1[C@@H]1c2c(-c3ccccc3)noc2NC(=N)[C@H]1C#N 63562323 GDJKGAANWXYGGG-RDJZCZTQSA-N 358.401 4.415 30 1 FIEF N#CCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21 66077112 NONZLSHFNRETAL-NRFANRHFSA-N 365.436 4.005 30 1 FIEF O/N=C(\NCc1cccnc1)c1cccnc1Oc1ccc2ccccc2c1 72184234 DPZYIPHKGRNNNK-UHFFFAOYSA-N 370.412 4.348 30 1 FIEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587397866 BXGSOZVVBAAFLK-SFHVURJKSA-N 353.418 4.029 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(Cl)ncc(Br)c1N 587903106 KDHVFYRMIHOIKB-UHFFFAOYSA-N 372.049 4.142 30 1 FIEF Cc1cc(C(F)(F)F)nn1CCc1nc(-c2ccc(C#N)cc2)cs1 587921597 JNABLUOZQHPWQD-UHFFFAOYSA-N 362.380 4.448 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CC1=C(O)C(NC)=CC(=O)C1=O 2356344004 XOGVJROLMJBXQL-KCHGYLQPSA-N 357.494 4.243 30 1 FIEF CNC(=O)/C(=N\OC)c1ccccc1COc1ccc(-c2ccccc2)cc1 103192620 HVBXQQUPTDCUPZ-LVWGJNHUSA-N 374.440 4.029 30 1 FIEF C=CCN(C)[C@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1 27617889 GDNBLUZXQJUKDW-IRXDYDNUSA-N 355.309 4.494 30 1 FIEF O=C1/C(=C\c2ccccc2C(=O)O)CCC/C1=C\c1ccccc1C(=O)O 49073338 KKKPEJGFUJRWJP-RFTYBOQRSA-N 362.381 4.303 30 1 FIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Nc2nc3cc(Cl)ccc3o2)[C@@H]1O 40848207 DNJSGVLCZDMADT-SJORKVTESA-N 369.808 4.038 30 1 FIEF N#CCc1ccccc1[C@@H]1NC2(CC2)Cc2ccc(Br)cc21 961618163 XOOCLRLKTVBCHV-SFHVURJKSA-N 353.263 4.283 30 1 FIEF CC(C)[C@@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1 84904607 RFWQIWOJUKZICG-QGZVFWFLSA-N 374.362 4.214 30 1 FIEF C=C(COC(=O)c1ccccc1)c1cc(O)c(C)cc1OC(=O)C(C)C 238759954 NPKDYJXYRHYGEQ-UHFFFAOYSA-N 354.402 4.132 30 1 FIEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccc(F)cc2)N1c1ccccc1 653866611 KXORDEKKRBFONP-JTMDUIFQSA-N 356.344 4.318 30 1 FIEF CCN(CC)CCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 1857767318 CZGKNDHIUAGCOG-OBGWFSINSA-N 351.446 4.066 30 1 FIEF C=CC(C)(C)c1cc(C=CC(=O)c2ccc(O)cc2O)c(OC)cc1O 2356733090 UYRRMZSSCNIGNC-UHFFFAOYSA-N 354.402 4.172 30 1 FIEF CC(C)(C)c1ccc(OCc2ccc(Cl)cc2)c(/C=N/NC(=N)N)c1 28888722 RQABRMDJDHEIHT-FOKLQQMPSA-N 358.873 4.033 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c(Oc2cccc(F)c2)n1 72142429 NZNMJCKVWCDYEX-PJULOFTHSA-N 357.429 4.435 30 1 FIEF CC(/C=C/C=C(\C)C(=O)O)=C1/C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C 102084960 VPELENZNBAVUTK-KVUMNOJHSA-N 356.462 4.265 30 1 FIEF COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(Br)cc1)N2 102155506 VUPMQQDOLJCURO-AUWJEWJLSA-N 360.207 4.116 30 1 FIEF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586963680 QERHEFOENSGCKO-LBPRGKRZSA-N 359.842 4.135 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3c(C#N)cccc32)N1 587744446 ZYCUAEHFZYKDBV-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF C=C(C)CO[C@@H]1CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587807896 DYFOAGRYBDQTEA-SSKCKEOISA-N 354.263 4.073 30 1 FIEF Cc1cc(C)n(/C(=N\O)c2ccnc(Oc3cccc4c3CCCC4)c2)n1 72185204 DDFNGABTAXAWAE-FLFQWRMESA-N 362.433 4.250 30 1 FIEF Cc1cc(N/C(=N/C2CCCCC2)N[C@H]2NC=CS2)c2ccccc2n1 101235693 DNVDDRVCYXVHQM-HXUWFJFHSA-N 367.522 4.325 30 1 FIEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255274037 VTHUYJIXSMGYOQ-OGXDUAGGSA-N 372.505 4.409 30 1 FIEF C#CCSc1nc(Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)n1 299824820 HTRPETKDRLOKPI-UHFFFAOYSA-N 372.453 4.493 30 1 FIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587190561 JXDHLALIMFEFDB-CYBMUJFWSA-N 369.428 4.406 30 1 FIEF COc1ccc([C@@H](C#N)[C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587378911 RFLUDUBFDQUZHU-FOIQADDNSA-N 370.836 4.271 30 1 FIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@H](C[C@@]4(C)O[C@@]3(C)CC[C@H]4OC(C)=O)[C@@H]12 2356557330 KLLAHMMFKGFNOR-FUZNTBAXSA-N 362.510 4.272 30 1 FIEF C=C(C)[C@H](CC[C@]1(C)CC[C@]2(C)O[C@@H]2CC[C@](C)(O)[C@@H]2C[C@@H]21)OC(C)=O 2356760614 ZCTJZPAETZSAKN-XITVERIXSA-N 364.526 4.399 30 1 FIEF C=C1CC[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)CC=CC=C1C(=O)OC 2356484916 LXCZVMFGPWLGIO-LQWHRVPQSA-N 356.418 4.286 30 1 FIEF CC[C@H](C)C=C(C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3 2356492216 YIEXBFWEBRLCNL-NSHDSACASA-N 354.402 4.008 30 1 FIEF C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C=CC1=CC(=C(C)C)OC1=O 2356690135 NOBUCQWGEOIPGK-OBFXIHLUSA-N 372.505 4.062 30 1 FIEF Cc1cccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)c1 139361869 VSDBVGRBBPWZED-HXUWFJFHSA-N 372.428 4.256 30 1 FIEF C=C[C@](C)(O)CCC1=C(C)C(=O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 238785156 GZJSXUIOADQGRM-XMGTWHOFSA-N 362.510 4.367 30 1 FIEF C=CCC(C)(C)c1nc2c(I)cnc(Cl)c2[nH]1 587954531 YYCKGQSNVVNXTD-UHFFFAOYSA-N 361.614 4.070 30 1 FIEF COC(=O)C1(c2cc(F)cc(C#Cc3cc(Cl)ccc3OC)c2)CC1 587916306 GWOIEBPAPNCYHY-UHFFFAOYSA-N 358.796 4.092 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C#N)nn(Cc2ccccc2)c1C 587902729 NYAIKYJGHJINOB-UHFFFAOYSA-N 361.832 4.173 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(C=O)c1 587899593 GIWKVLZAKXEMRC-UHFFFAOYSA-N 365.610 4.029 30 1 FIEF C=CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587441285 JRZKEDPKSOZQOF-OPAMFIHVSA-N 366.413 4.147 30 1 FIEF COc1cccc2c1C(OC)(OC)n1c-2c2c3c(cc(C)cc31)C=CC2=O 13366678 OMSDVVDZQAJLKL-UHFFFAOYSA-N 361.397 4.100 30 1 FIEF biogenic COc1cccc(/C=C/C(=O)c2c(O)c(OC)c3occc3c2OC)c1 13560655 NZQFVFZKSNUANG-BQYQJAHWSA-N 354.358 4.060 30 1 FIEF CCOC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccccc1Cl 29046737 HXRJTORFQVDPEI-LGMDPLHJSA-N 373.836 4.481 30 1 FIEF C#CCCOc1oc(=O)c2cc(NC(=O)c3ccccc3)ccc2c1Cl 84714596 SHXWYWMFKUYABU-UHFFFAOYSA-N 367.788 4.101 30 1 FIEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccn2)/C1=C(/O)OC(C)C 103522969 QMANBCSPZQUHJN-QGBVPWCLSA-N 354.450 4.478 30 1 FIEF O=C1C2=C(O[C@H](c3ccc(Br)cc3)C2)C(=O)c2ccccc21 169326677 PKAPKMBOJDNRSQ-HNNXBMFYSA-N 355.187 4.244 30 1 FIEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccncc1)c1ccc(Cl)cc1)C2 169338187 DIBVZPGQLTVEMJ-HSALFYBXSA-N 355.869 4.454 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3ccoc3)cc2)cc1 169706318 FQPQMVLQGQRYRR-GOSISDBHSA-N 373.452 4.326 30 1 FIEF N#Cc1cc2nc(C(C[C@H]3CCCN3)=C(F)F)[nH]c2cc1C(F)(F)F 587088564 OSCCTWXHIZAPHD-SECBINFHSA-N 356.298 4.203 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)O2 587383010 UTRSKDRGZNLOES-WMLDXEAASA-N 360.335 4.237 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cccc(C#N)c4)o1)[C@@H](C2)C3=O 587430491 ULBGTGSRFGSYTP-KSFYIVLOSA-N 357.365 4.316 30 1 FIEF Cc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CC#N 587578063 PZHGMYQILZYQBE-UGKGYDQZSA-N 374.396 4.037 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccncc12 587889352 XPUSSWFSYOBMGD-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1S 587893939 KSTDFNBLKOZICO-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF CC(=O)O[C@@H]1CC(C)=CCCC(C)=CC(=O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C 2356560184 UBTXWAMYUZTPAF-NJDAHSKKSA-N 374.477 4.078 30 1 FIEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@]2(O)[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@@H]12 2356792544 JVQYORPVMANNJV-VEITXCBESA-N 374.521 4.201 30 1 FIEF Cc1ccc(/C(=N/O)N(C)c2ccccc2)c(OCc2ccccc2F)n1 72184587 GDYNADJIGYACEC-GFMRDNFCSA-N 365.408 4.380 30 1 FIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12 147182198 YMKLZOPPOGQOLH-CEUIWCKBSA-N 374.477 4.030 30 1 FIEF COC1=C(Nc2ccc(F)c(C(F)(F)F)c2)C(=O)c2ccccc2C1=O 2382255513 OMLCBNAPSVNXOW-UHFFFAOYSA-N 365.282 4.194 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2cc(C(=O)O)oc2cc1OC 587907061 CMTYRWRLQFAPGY-UHFFFAOYSA-N 356.761 4.201 30 1 FIEF CCCCCCCc1nc(-c2nc(C(=O)O)cc(OC)c2OC)cs1 14114052 CQZKTMHULDMYHC-UHFFFAOYSA-N 364.467 4.433 30 1 FIEF C/C=C/C=C\C=C/C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 208354749 ALVYBTWHEPTWPX-PGUSUPCBSA-N 372.505 4.309 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@H](OC)OC2=O)CC=CC=C1C(=O)O 1857767736 AQUDFOQNDLVDOV-RRMPHLOHSA-N 360.450 4.172 30 1 FIEF COc1ccc(OC)c([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 809689 YGORNSTVUGQSTA-LJQANCHMSA-N 353.418 4.245 30 1 FIEF C[C@@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 118922716 FXLVZEFEJCTHMH-XYNXRWQLSA-N 366.501 4.306 30 1 FIEF N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1 254134744 OBUGVFGHVVEZAD-IYARVYRRSA-N 370.460 4.058 30 1 FIEF Cn1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C(F)(F)F)c1 587113260 UVXZASKFIIZZKV-UHFFFAOYSA-N 358.245 4.478 30 1 FIEF COc1ccc([C@@H](C#N)[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587379029 RFLUDUBFDQUZHU-QRWLVFNGSA-N 370.836 4.271 30 1 FIEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1O 587398202 CQQVLBYQRLPCHB-GOSISDBHSA-N 353.418 4.117 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccc(F)cc2)N1 587732533 NUYNZFHBWINCCX-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF C=C(C)[C@@H]1C=C[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](OC(C)=O)[C@H]2C=C(C)C(=O)C1 1857646003 ACIZGMDDBSMDJP-LHKBDLAESA-N 358.478 4.063 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C2O[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@]4(C)[C@H]3C=C21 2356460705 GLYABINVFYVNCX-PIBZIWMISA-N 358.478 4.343 30 1 FIEF CC(=O)O[C@H](CC(C)=CCCC1=CC(=O)OC1)[C@@H]1C(C)=CC(=O)CC1(C)C 2356617434 CLDKIKGBGWQCOG-CTNGQTDRSA-N 374.477 4.079 30 1 FIEF C=C[C@@H]1CO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1 28524239 PBYIXRTVEABHKD-GIVPXCGWSA-N 352.409 4.049 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@H]1CC[C@H](O)CCc1ccccc1 2356709886 ZHCXQFHXZFWVRT-NJYVYQBISA-N 370.489 4.333 30 1 FIEF C=CC(C)(C)c1cc(-c2coc3cc(O)ccc3c2=O)c(O)c(O)c1OC 14695297 BRLIWKSZZVRVRJ-UHFFFAOYSA-N 368.385 4.049 30 1 FIEF biogenic CC(C)=CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CC=C(C)C 473124775 XALWDLBMNOQGCS-KQQUZDAGSA-N 350.466 4.308 30 1 FIEF C[C@]1(c2ccc(C#N)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611209 FTOPQDBUGRZJPY-YLJYHZDGSA-N 363.394 4.202 30 1 FIEF CCN(CC)C(=S)/N=C(\SC(=S)N(CC)CC)c1ccccc1 1654010 ICYQVTHBPCBIFP-SDXDJHTJSA-N 367.609 4.420 30 1 FIEF ON/C(=N\Cc1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12 84689914 DURFQAPRUDMDPT-PCLIKHOPSA-N 368.440 4.452 30 1 FIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1Cc1ccccc1 169721877 GALQIRNFXHSLNM-QRVBRYPASA-N 356.425 4.393 30 1 FIEF CCOC(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586902171 VBVKHODSZXEKPI-UHFFFAOYSA-N 356.381 4.399 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)ccc2F)N1 587720542 SHPYBYHOILKQAC-XYZCENFISA-N 363.205 4.223 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587731058 HHPJUDWJMDPENF-BBATYDOGSA-N 359.242 4.392 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(F)cc2[nH]c(=N)sc2c1F 587917970 XKZJDSPRNADYEZ-UHFFFAOYSA-N 350.777 4.049 30 1 FIEF C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C2(CCCCC2)O1 26731699 ZNXJSIVEELMZBL-OQLLNIDSSA-N 366.413 4.304 30 1 FIEF Clc1cccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)c1 95587148 HHYJUOPTTLJVAW-GWJNGDFSSA-N 370.880 4.364 30 1 FIEF C[C@@H](Cc1ccc(C#Cc2ccc(OCC3CC3)cc2)cc1)NC(=O)C1CC1 113410963 DFFLRLLSQTXFAI-SFHVURJKSA-N 373.496 4.332 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C[C@H]1CC[C@@H](C2)C1=O 587907722 OWNYBXQKDBVCRR-ZWKOTPCHSA-N 350.845 4.442 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1F 587915592 PLPOSKRUMAQLOI-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF N#Cc1ccc([C@]2(CCc3ccccc3)NCCc3ccc(O)cc32)cc1 963343837 XCULDUCIDOJGIX-DEOSSOPVSA-N 354.453 4.286 30 1 FIEF COC1=CC=C/C(=C2\N=C(Oc3cc(C)cc(C)c3)c3ccccc3N2)C1=O 104004345 IOXPMAPHLQOOMW-RELWKKBWSA-N 372.424 4.435 30 3 FIEF CC(=O)OC1=C2C=C(C)C(=O)[C@@H]2[C@@H]2O[C@]2(C)CC[C@@H]2[C@H](C[C@@H]1C)C2(C)C 2356723402 HQTDVSPKCOYAQC-QWNNJAGZSA-N 358.478 4.199 30 1 FIEF COc1c(C)cc(O)cc1/C=C/[C@@](C)(O)CC(=O)/C=C(/C)CCCC(C)=O 95587238 DMSQHIJLAFYSCV-XTBPJXFRSA-N 374.477 4.138 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCC2)c(F)c1 587916948 ZGSMKRKAGZYHFV-UHFFFAOYSA-N 357.812 4.124 30 1 FIEF Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587637211 FEMHMFDWEZIECH-UHFFFAOYSA-N 371.208 4.190 30 1 FIEF N#Cc1cc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)ccc1O 1772634748 UXTQURJUGIBMQY-UHFFFAOYSA-N 357.337 4.207 30 1 FIEF C=C1CC[C@H]2[C@@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)[C@@]2(C)COC(C)=O 198351395 HSIUAOZVUZQLOY-VWWSSADESA-N 354.446 4.165 30 1 FIEF Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 586886265 FMKVTUHUCWBUBX-DIFFPNOSSA-N 370.250 4.343 30 1 FIEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(F)cc(C(F)(F)F)c2[nH]1 587118518 QYSQHYAUDFZKGM-UHFFFAOYSA-N 352.213 4.140 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(F)c1F 587893110 LUSCJMLTXPLZQO-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(CC(=O)O)cc(C(F)(F)F)c1 587913987 RJILVCABHPOBJJ-UHFFFAOYSA-N 368.738 4.394 30 1 FIEF O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 2356812628 BKOBFLVYTXYFQZ-UHFFFAOYSA-N 358.078 4.028 30 1 FIEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C=CC(C)(C)O2 14557879 CVMUWVCGBFJJFI-RMKNXTFCSA-N 352.386 4.187 30 1 FIEF endogenous,in-man O=Cc1c(-c2ccccc2)nn(-c2ccccc2)c1/N=C/N1CCCCC1 102396286 JAUMHQQIXMURTF-HAVVHWLPSA-N 358.445 4.498 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C\CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C\[C@@H]1O 169292874 XHPIEOZMYVAMEY-AFBVMRBTSA-N 362.510 4.487 30 1 FIEF O=C1C2=C(O[C@@H](c3ccc(Br)cc3)C2)C(=O)c2ccccc21 169326676 PKAPKMBOJDNRSQ-OAHLLOKOSA-N 355.187 4.244 30 1 FIEF N#Cc1ccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2c1 587163814 UIVIKPZMRNBGAS-UHFFFAOYSA-N 356.360 4.493 30 1 FIEF Cc1c(Br)cnc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc12 587191025 MNZWOTUGORIOPA-SNVBAGLBSA-N 357.211 4.041 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(N2CCCCC2=O)c1 587915379 NABAWBJYFBBJFQ-UHFFFAOYSA-N 357.812 4.404 30 1 FIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)C)[C@H](OC)O[C@H](OC)[C@@H]12 2356433501 LKDFPVGNFJBDEC-MPAQAYSTSA-N 362.510 4.380 30 1 FIEF C/C(=C\COc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 238782606 WKJCDUXJDYTMBC-WUXMJOGZSA-N 366.369 4.126 30 1 FIEF O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(C(F)(F)F)C(F)(F)F 68574791 YSKBFEDJVHSSAV-UHFFFAOYSA-N 361.110 4.061 30 1 FIEF biogenic C#Cc1cccc(-c2nc3cc(C(=O)OCC)cc(Br)c3[nH]2)c1 586880277 NYACDVJBLPGEKW-UHFFFAOYSA-N 369.218 4.150 30 1 FIEF N#Cc1cc(F)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-] 587501333 BLZFFYYSLWFFQV-IBGZPJMESA-N 366.348 4.191 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(CCC=O)c1F)CC2=O 587468925 ZATDPMUYJCNHED-QFIPXVFZSA-N 370.420 4.496 30 1 FIEF C/C(C[C@@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OCc1ccccc1 26016473 HVHOJZHORVNYEO-RPNTZMPASA-N 367.445 4.238 30 1 FIEF CC(C)=CCOc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c(O)c1 2356458955 VTDOBQWZVFBVGQ-UHFFFAOYSA-N 352.386 4.362 30 1 FIEF CC1(C)[C@@H]2CC[C@@]1(C)C(O)=C2/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 72141644 IXAHOLYBTZTTCP-CWOXJOCCSA-N 360.370 4.169 30 1 FIEF C=CCOc1ccc(OCC=C)n1NCc1ccccc1Br 587940951 OKKDCSJYJQFZNX-UHFFFAOYSA-N 363.255 4.124 30 1 FIEF CC[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O 6424593 VBZDOTWQJMEDRX-HOCLYGCPSA-N 357.759 4.258 30 1 FIEF Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587572533 PRQWEQGSJOBFIJ-UGKGYDQZSA-N 357.365 4.275 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OC(C)(C)C)cn1 587913563 WRVCJXIGDYUTJL-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)C=C[C@](C)(O)CCC=C(C)CC[C@H]2O[C@]12C 2356499609 HVKLCFQGBOCFBB-YSFYHYPLSA-N 362.510 4.486 30 1 FIEF CCC=CC[C@@H]1C(=O)C=C[C@]1(CCCCCCCC(=O)O)OC(C)=O 2356710956 ASFSFFDVAZBZON-XLIONFOSSA-N 350.455 4.215 30 1 FIEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2[C@@H]1O 2356717582 URXBIEAAUGXNIJ-FSSWDIPSSA-N 360.494 4.407 30 1 FIEF CC(=O)OC1=C2C=C(C)C(=O)[C@@H]2[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H](C[C@H]1C)C2(C)C 2356723403 HQTDVSPKCOYAQC-VIANAXANSA-N 358.478 4.199 30 1 FIEF C=CC/C=C\C/C=C\CCCCCCCC(=O)[C@@]1(O)OC(=O)C=C1OC 34073471 HSXROUAAHWNUBX-AMKDCIQSSA-N 362.466 4.141 30 1 FIEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595855 PCEXDZSKYPFSRU-NFBKMPQASA-N 372.376 4.107 30 1 FIEF COc1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879754 HUSQQGSXPLGAHC-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1coc(COc2ccccc2F)n1 12430644 OKFNUHRAUCNQOQ-HUUCEWRRSA-N 356.397 4.128 30 1 FIEF N#Cc1ccc(CN(Cc2cccnc2)Cc2cc(F)ccc2F)s1 96270212 GNFKZGIDRXSAFM-UHFFFAOYSA-N 355.413 4.495 30 1 FIEF O/N=C1/CCc2cc(Nc3c(-c4ccccc4)nc4cnccn34)ccc21 102821537 FDPUNLKAIPTKCQ-BWAHOGKJSA-N 355.401 4.264 30 1 FIEF CCCN(CCC)c1nccc([C@@H](C#N)c2nc3ccccc3s2)n1 169718877 WNKGUPYBNIISPB-CQSZACIVSA-N 351.479 4.368 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2[C@H](/C=C\C#Cc3ccccc3)OC[C@H]2O)cc1 198018325 YZLNTXPCAPBKHZ-GELRLOAXSA-N 362.469 4.099 30 1 FIEF N#Cc1cc(Br)c2[nH]c(C[C@H]3OCCc4ccsc43)nc2c1 587037406 VFEKZVVZBORHQM-CYBMUJFWSA-N 374.263 4.115 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587734782 TVCCXDZJRNVPPU-ZGCAUMFFSA-N 351.263 4.133 30 1 FIEF CCOC(=O)[C@]1(CCCCCCC#N)c2c(F)cccc2C[C@@H]2CCCN21 963112897 XTJOSFBFFLYIMG-AVRDEDQJSA-N 372.484 4.469 30 1 FIEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@@H]1CCc1ccoc1 2356620508 VBECWEPKNVSRNI-YHBROIRLSA-N 374.477 4.317 30 1 FIEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1 8860398 XVIIHRBPXVGKRK-LJQANCHMSA-N 366.841 4.111 30 1 FIEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2ccccc2)cc1 66066402 WAEHBFPFUORTCC-WUXMJOGZSA-N 359.381 4.246 30 1 FIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 103995790 AFYWDIVBFJOVAM-PMIVHWTLSA-N 369.417 4.177 30 1 FIEF CCCCCCC[C@H]1CC(=O)c2c(OCOC)cc(OCOC)cc2O1 299821927 CMOHCDHSRURQGV-HNNXBMFYSA-N 366.454 4.346 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(C#N)cccc32)N1 587742942 VCCWNHDPKKKQPA-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824433 WRGPQUKZTCJGJR-ADLMAVQZSA-N 366.274 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccnc2[nH]cc(Br)c12 587911118 JJUBNIHQRPIJRY-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1C(F)(F)F 587913982 RFTUIOYZSWJCID-UHFFFAOYSA-N 370.714 4.258 30 1 FIEF N#Cc1ccc(NC(=O)Nc2cccc(-c3nccc(NC4CC4)n3)c2)cc1 1772657388 OOGGVCFWJFKICB-UHFFFAOYSA-N 370.416 4.234 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WIABBPHDZJSFKD-OAHLLOKOSA-N 357.207 4.246 30 1 FIEF c1ccc(/N=C2\NCCS2)c(CCNc2nc3ccccc3s2)c1 49053308 UYDYJXAZUAGJHR-UHFFFAOYSA-N 354.504 4.275 30 1 FIEF O=C(O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 101063300 RLZOCCDYGUIPOU-IUXPMGMMSA-N 373.767 4.035 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@@]431)C2=O 169349837 ZWXWLIRGVCGFJK-SGUSRJAOSA-N 364.441 4.050 30 1 FIEF NS/C=N/N=C(\CCc1ccccc1)c1cccc(Br)c1 169697000 XLYALSMJFXQTTD-YEFHWUCQSA-N 362.296 4.421 30 1 FIEF CC(=O)OC1=C(C[C@]2(C)[C@H](C)CC[C@H]3C(C)=CCC[C@H]32)C(=O)C=CC1=O 2356792575 JWJLIQZDNRPDFM-BIZWZSKZSA-N 356.462 4.310 30 1 FIEF C/C(=N\N=C(/S)N1CC2CCC(CC2)C1)c1nccc2ccccc12 27990785 SQLQWRKULZRILM-HYARGMPZSA-N 352.507 4.367 30 1 FIEF O=c1ccc2cc(OC/C(=N\O)c3ccc(-c4ccccc4)cc3)ccc2[nH]1 28867560 QDTNMLUYVMXCOO-YYDJUVGSSA-N 370.408 4.452 30 1 FIEF Cc1c[nH]c2c1[C@@]13C[C@H]1CN(C(=O)c1cc4ccccc4s1)C3=CC2=O 100951468 RBAJRMLXXXPWJM-ZSEKCTLFSA-N 360.438 4.032 30 1 FIEF N#CC[C@]1(c2ccc3c(c2)OCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587503001 GWWNUCQVZSNODD-JOCHJYFZSA-N 361.397 4.068 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(C2CC2)N1 587816466 YMNAVFBZSFXCLH-PIGZYNQJSA-N 354.263 4.097 30 1 FIEF CCCOc1cc(N)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587899721 COVKJDPRASEQHQ-UHFFFAOYSA-N 360.797 4.028 30 1 FIEF CC1(C)CN(NC(=S)Nc2ccc(C#N)cc2)c2cc(Cl)ccc2O1 1857571310 ZRDOIBMEHRKHHJ-UHFFFAOYSA-N 372.881 4.091 30 1 FIEF C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]3CCC23OCCO3)C1 2356321194 VCQVEQNCPAVVLX-RBMXHDPQSA-N 358.522 4.137 30 1 FIEF CC(C)(C#N)CCN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1 36093176 YWKUZOPNLHGQER-UHFFFAOYSA-N 371.422 4.338 30 1 FIEF O=C1/C(=C/c2c[nH]c3ccccc23)CNC/C1=C\c1c[nH]c2ccccc12 72175439 MULHBMLXGYLZGG-BEQMOXJMSA-N 353.425 4.289 30 1 FIEF COc1ccc(-c2nc3ccc(/N=C(\O)c4ccccc4OC)cn3n2)cc1 82079195 RCOKMHILPKLBMH-UHFFFAOYSA-N 374.400 4.050 30 1 FIEF COc1c(/C=C\C(=O)c2ccc(O)c(O)c2)ccc(O)c1CC=C(C)C 85510993 RDYZHQQZLIBKBP-UITAMQMPSA-N 354.402 4.217 30 1 FIEF biogenic,in-vitro C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@H](OC(=O)C(N)=O)CC[C@@]23C)C1 147283731 ROGOIRNZFGWBLA-OIRDONMBSA-N 359.510 4.149 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]12 238780923 POKKLMMGTSYIOG-AKORJUOCSA-N 374.477 4.078 30 1 FIEF CN1CC[C@H](CCC#Cc2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1 653735526 FTCLFLCSZBFIOA-GMAHTHKFSA-N 361.485 4.062 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc12 587085240 OFIXBEOJTLRHIJ-UHFFFAOYSA-N 367.199 4.260 30 1 FIEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896086 NGSBSWZVSBKYPT-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF N#Cc1cc(Br)c2[nH]c(C3(c4cccc(Cl)n4)CC3)nc2c1 587085164 ZDZMHMGVTDOWKB-UHFFFAOYSA-N 373.641 4.325 30 1 FIEF COc1cccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c1 7335023 OJEBRXRQTZTBSU-GFULKKFKSA-N 354.402 4.017 30 1 FIEF N#Cc1ccccc1-c1ccc(C(=O)N(CC2CC2)C[C@H]2CCCO2)cc1 40914955 RCODJHGOJWANAW-OAQYLSRUSA-N 360.457 4.256 30 1 FIEF CC(C)Oc1cccc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1 64436354 RYIJDTIIDWSMQI-UHFFFAOYSA-N 358.401 4.055 30 1 FIEF N#Cc1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)cn1 224582362 CBLZXSCFLUKHMY-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356673433 NHIPOYQWSUQCGL-QPJCPEQFSA-N 370.489 4.043 30 1 FIEF CCC[C@]12CC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27898998 AWZWWCQUVBMKCJ-KRWDZBQOSA-N 355.217 4.156 30 1 FIEF CCOC(=O)[C@@H](CS)n1c(-c2ccccc2)cc2c1CC(C)(C)CC2=O 28873200 UKTSIIHWEAQRBJ-GOSISDBHSA-N 371.502 4.344 30 1 FIEF CCCCCCCCCCCC(=O)Nc1nc(CC(=O)NO)cs1 36242887 VFOIERSGBNJYMM-UHFFFAOYSA-N 355.504 4.050 30 1 FIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)[C@@H](CC)CCCC)OC1=O 42834140 OPTBYOCIOURYNC-BXUDVDAYSA-N 368.514 4.321 30 1 FIEF CCCOc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200828279 LCJQBRGCTHIGIH-UHFFFAOYSA-N 362.385 4.209 30 1 FIEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(C(F)(F)F)c(F)cc2[nH]1 587117938 MJXNUFUBYGYXLR-UHFFFAOYSA-N 352.213 4.140 30 1 FIEF C#CCOc1ccc(-c2nc3cc(-c4ccc(N)c(N)c4)ccc3[nH]2)cc1 587563048 BUKPYQOJCRQDMZ-UHFFFAOYSA-N 354.413 4.073 30 1 FIEF CCc1cc(C#N)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878309 XCBVPRXJBPMPHU-UHFFFAOYSA-N 371.267 4.138 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(C)nc1F 587917943 WITXNAWJOQUYNL-UHFFFAOYSA-N 354.606 4.353 30 1 FIEF C#CCNC(=O)c1ccccc1Nc1cccc(OCCc2ccccc2)c1 1857556578 OCRGRBKSOMPYKN-UHFFFAOYSA-N 370.452 4.415 30 1 FIEF CC(C)n1cnc2c(-c3ccc(F)c(Oc4ccc(C#N)cn4)c3)cnnc21 1857564011 ZZQLOXLBQDPKAG-UHFFFAOYSA-N 374.379 4.272 30 1 FIEF Cc1ccc(S(=O)(=O)N/N=C2\C[C@H](C)OC3=C2CCCCCC3)cc1 6004982 NGAANMDZZOSQAT-LZICOFPGSA-N 362.495 4.046 30 1 FIEF N#Cc1ccc2cc(CN3CCN(c4ccccc4Cl)CC3)[nH]c2c1 13835356 WZJWRRMYYXEGFD-UHFFFAOYSA-N 350.853 4.015 30 1 FIEF CCCCCC[C@H]1O[C@H](OCCCC)C=C(CN2CCCCC2)C1=O 103168934 WURUGXBUGZVGSE-UXHICEINSA-N 351.531 4.480 30 1 FIEF O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 299867575 YHFZSBLTKCZTPX-JMIUGGIZSA-N 365.360 4.052 30 1 FIEF N#CC[C@@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339528 SBJZZYOOTSXSNC-FPOVZHCZSA-N 351.377 4.343 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(N3CCCCC3)c(C#N)c1)O2 587400024 NOYOLFAYAQEKIY-NRFANRHFSA-N 361.445 4.146 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1c(C)c(C#N)n3ccccc13)CC2=O 587489246 SZGZTZBIKHWDGT-HXUWFJFHSA-N 360.413 4.484 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCCCC(=O)O)cc1 587907291 JCUGGQXEMHEEDD-UHFFFAOYSA-N 358.821 4.382 30 1 FIEF CC[C@H]1CC[C@@]2(C)[C@H]3C[C@H]4O[C@@]45[C@@H](CC[C@@H](O)C5(C)C)[C@@H]3C(=O)C[C@@]12C 1857764362 CFPWBRHWNLQJTD-JBLPHODBSA-N 360.538 4.363 30 1 FIEF CC(C)(COC(=O)c1ccccc1)CC1=C(O)C(=O)c2ccccc2C1=O 14454968 OYMXVGBCNMQSNT-UHFFFAOYSA-N 364.397 4.151 30 1 FIEF biogenic,in-vitro CC[C@H]1CC[C@@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64586057 IOFPKNOWAZVTNF-ZSEKCTLFSA-N 364.449 4.155 30 1 FIEF COc1ccc(N[C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)cc1 103269134 SGUSEXOKZCOCFX-QGZVFWFLSA-N 363.413 4.008 30 1 FIEF C#C[C@@H](C)Sc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl 103283300 NCPWAAXDTZXBCV-SECBINFHSA-N 353.802 4.370 30 1 FIEF COC1=CC(=O)C2=C(C=C[C@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)O2)C1=O 135863572 SZJSGGQQLVNUTO-UJUVCNOISA-N 356.462 4.430 30 1 FIEF CCCNc1c(C#Cc2cc(Cl)ccc2OC)cc(C#N)cc1[N+](=O)[O-] 587901177 ZJYICRGQFAFLGU-UHFFFAOYSA-N 369.808 4.350 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(N)c(C(=O)O)sc2c1 587921048 SUMBFVDYYJZFTB-UHFFFAOYSA-N 357.818 4.244 30 1 FIEF C[S@@](=O)c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1 3960086 KGAKMGAGWMZPAL-DEOSSOPVSA-N 360.862 4.324 30 1 FIEF CC(C)CN1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943929 MSLMRPXAJRYFCN-KRWDZBQOSA-N 370.802 4.469 30 1 FIEF CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cccc3ccccc23)n1 40380774 SJOPCLVUHVPBIZ-UHFFFAOYSA-N 368.400 4.474 30 1 FIEF COc1cc(/C=C/c2ccc(C(=O)NO)o2)ccc1OCc1ccccc1 40407005 WAIPGINZUGAKDT-VQHVLOKHSA-N 365.385 4.157 30 1 FIEF CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1 43260126 KPWSFHABVRXVSI-ZPHPHTNESA-N 356.536 4.183 30 1 FIEF CN(/C(=N\O)c1cccnc1OCc1ccccc1F)c1ccccc1 72183190 GXKMGCXXQSTXPM-NMWGTECJSA-N 351.381 4.072 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)C1=C(O)[C@H](OC)OC1=O 101697552 LTLBDIPYZNUXAV-FVFARJRBSA-N 362.466 4.086 30 1 FIEF biogenic CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@@]3(C)[C@H]21 299813141 IWRPVTXREVYBHT-GKFSXKSLSA-N 372.505 4.265 30 1 FIEF Cc1cncc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089889 FURXCOFBYMQYJD-UHFFFAOYSA-N 351.172 4.191 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(-c3ccc(N)c(N)c3)cc2[nH]1 587190570 JXDHLALIMFEFDB-ZDUSSCGKSA-N 369.428 4.406 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2C#N)N1 587732788 MTAUHIRYBDHOOE-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1OCC1(C=O)CCC1 587902879 RDLNTWAGNQQPDG-UHFFFAOYSA-N 354.833 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2nc[nH]c2cc1Br 587907461 NHPFCZQSHGNQGX-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF CCCCCCC=C[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H]1CCC(=O)O1 2356312394 WYNWDLKQENOXRK-GCJKJVERSA-N 372.461 4.142 30 1 FIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](OC)C[C@H]3O 2356531205 SCCKTHUJBMVUPS-JFLFDBEGSA-N 360.494 4.097 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@@](C#Cc2ccncc2)(C(F)(F)F)O1 5933640 BMNWRJUXFAOAKH-HNNXBMFYSA-N 352.699 4.106 30 1 FIEF COc1ccc(CNc2nnc(Cl)c3cc(C#N)ccc23)cc1Cl 13780944 BHRVPQWACYRVBK-UHFFFAOYSA-N 359.216 4.429 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]1(C)O[C@H]21 38159389 PTHKHRXTRBUUGO-WMVWNYPWSA-N 374.477 4.030 30 1 FIEF CCCCN(CCCC)CC1=C[C@H](OC)O[C@@H](C2CCCCC2)C1=O 103191436 AZXUSQTVENPVLL-CTNGQTDRSA-N 351.531 4.336 30 1 FIEF CC[C@@H](C)/C=C(C)/C=C\C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 238765206 RUYOCRHCIKMVOH-SOKYJCIBSA-N 353.418 4.184 30 1 FIEF CCCCC#Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962926567 XIORFOCMDKSLNV-PZJWPPBQSA-N 351.421 4.056 30 1 FIEF C=CCOc1cc2c(cc1OC)[C@@H](C)[C@@H](c1cc(OC)c3c(c1)OCO3)O2 2356658620 YMSMXICTYNQJKX-ODXCJYRJSA-N 370.401 4.235 30 1 FIEF O=C(O)CCCCCCCCCC#C/C=C/[C@@H](O)CCCCC(=O)O 26578777 LXZDAVAXLZQBAE-PMXLPMHFSA-N 352.471 4.147 30 1 FIEF CCCCC[C@H](O)/C=C/[C@H]1[C@H](S)CC(=O)[C@@H]1C/C=C\CCCC(=O)O 34778464 NIYJWCVKROJCRJ-ARSRFYASSA-N 368.539 4.189 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(OCc2ccccc2C)n1 72183923 OMKZMWNTAZXGDW-RNFNFARDSA-N 353.466 4.286 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2[C@H](/C(C)=C/C=C/C(C)(C)O)CC[C@]12C 238758848 IHIQGDFNEWQSEQ-TWXPKLRLSA-N 362.510 4.175 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc4ccccc4s1)[C@@H](C2)C3=O 587453942 SUKCFZMBGMEZNW-BTYIYWSLSA-N 361.422 4.466 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573671 UGDBUASYCIMZRR-DENIHFKCSA-N 357.365 4.275 30 1 FIEF C=C(C)c1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587888966 UVIMNNGEVHGHPS-UHFFFAOYSA-N 359.256 4.132 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(=O)O)c(C(C)C)c1 587902205 NWGPXDVTPMBTDM-UHFFFAOYSA-N 358.821 4.335 30 1 FIEF CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccccc2)C1=O 95575768 HHWCSSUMRGPJBL-LFKWTMBYSA-N 367.474 4.356 30 1 FIEF Cn1c(/C=C/C(=O)c2ccccc2)cc(Br)c1Br 96910042 OQXGBDXWEJWTTA-BQYQJAHWSA-N 369.056 4.446 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc([125I])cc2)cc1 101101425 NPPWBGOAHASNSX-ZSFYMXQOSA-N 362.183 4.196 30 1 FIEF N#CCc1c(-c2ccc(Br)cc2)[nH]c2c(C(=O)O)cccc12 587638483 MGAPLMUBXIZMSX-UHFFFAOYSA-N 355.191 4.362 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H]2CN3CCSC3=N2)cc1 587920870 OFDQZQJAUZSZCQ-GOSISDBHSA-N 368.889 4.208 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(O)c(OC)c(OC)c1)[C@@H](C)O2 15211385 FDQBNARYUHFYAH-BLVKFPJESA-N 372.417 4.048 30 1 FIEF biogenic Cc1ccc(/C(=N/O)NCc2cccs2)c(OCc2cccc(F)c2)n1 72185165 BZFFDVLSGQJNDU-UHFFFAOYSA-N 371.437 4.095 30 1 FIEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1ccccn1)C2 100101478 MFGXXKVCRVIYTD-GGPKGHCWSA-N 355.869 4.454 30 1 FIEF CCCC/C(=N\c1ccc(N)cc1)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O 101721004 LSOXQELUAOQYEX-FSTGKYBXSA-N 372.465 4.132 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H]1C[C@@]3(C)O[C@](C)(CC[C@@H]3OC(C)=O)[C@H]2O1 238763472 KLLAHMMFKGFNOR-UGQDEUQRSA-N 362.510 4.272 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]12 238780917 POKKLMMGTSYIOG-NYBYUREYSA-N 374.477 4.078 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3C=C(c4ccc(Cl)cc4)NO3)nc2c1 587075154 DHXAMSOWROSCIS-HNNXBMFYSA-N 357.200 4.358 30 1 FIEF C[C@]1([C@H](C#N)c2nc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587528429 ZLTJVWGVEAYEBG-UZUQRXQVSA-N 371.440 4.473 30 1 FIEF COC(=O)c1cc2cc(CC#Cc3cc(Cl)ccc3OC)ccc2o1 587898892 UCCIIKYRVLLOSI-UHFFFAOYSA-N 354.789 4.476 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C(F)(F)F)cc1 587915233 TWMNZFGQYFIPFN-UHFFFAOYSA-N 374.767 4.042 30 1 FIEF Cc1ccnc2c1CCN[C@]2(CCc1ccccc1)c1ccccc1C#N 963084721 GSQIUTYOPLVTMJ-XMMPIXPASA-N 353.469 4.284 30 1 FIEF COC(=O)C1=CC=C(C(C)C)CCC(C(=O)O)=CCC[C@]2(C)O[C@H]2CC1 1857626481 MIIQIVJHZBLXCK-RXVVDRJESA-N 362.466 4.191 30 1 FIEF CC(=O)O[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356622592 JIYCHSGWJICLGK-UAQQYNKOSA-N 372.505 4.265 30 1 FIEF COc1cc(O)c2c(c1C(=O)/C=C/c1ccc(O)cc1)OC(C)(C)CC2 39560269 OUGUXKCRQNJDIN-RMKNXTFCSA-N 354.402 4.106 30 1 FIEF biogenic,in-vitro CCOC(=O)C(/C=N/c1ccc2sc3ccccc3c2c1)C(=O)OCC 169685572 DVFQUPNRHFNJLF-CIAFOILYSA-N 369.442 4.499 30 1 FIEF COc1ccc(S(=O)(=O)Nc2ccccc2-c2cccc(C#N)c2)cc1 473096085 YFJHVZRTMKKKOY-UHFFFAOYSA-N 364.426 4.035 30 1 FIEF Cc1cccc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)c1C 587564521 VCZSLZUAGJDANF-UHFFFAOYSA-N 356.223 4.393 30 1 FIEF C=C(C)CO[C@@H]1CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587808445 GQSNJIDQNWSGCF-ZLENFMNRSA-N 354.263 4.073 30 1 FIEF CC(=O)c1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874918 JYWLALFJJBMGNH-UHFFFAOYSA-N 374.267 4.101 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC1CC1 587879017 FZSOQAPMCIAXNR-UHFFFAOYSA-N 374.267 4.245 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ccc12 587885621 QJFSHYLODYHWQQ-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccccc4)CC3)c2c1 13582496 NMONVBAPWMEOIO-UHFFFAOYSA-N 358.489 4.184 30 1 FIEF C/N=C(\O)c1cccc(-c2cnc3ccc(Cc4ccc(F)cc4)nn23)c1 74386002 OJNARMOKONTQPC-UHFFFAOYSA-N 360.392 4.061 30 1 FIEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)[C@H]1C2 100713398 YORGMIJPUNVMJR-GBYYYFNUSA-N 367.876 4.434 30 1 FIEF N#Cc1ncc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)s1 587022143 OAXKCXZXJRRSMK-UHFFFAOYSA-N 373.157 4.339 30 1 FIEF C[C@H](C#N)[C@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572247 UNDSNFXBZRXKGJ-PJUBBZNESA-N 351.402 4.298 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(C#N)cc32)N1 587742359 QXXLDDZAXCFBHT-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C#Cc2ccccc2)N1 587816305 WFJOTJBGCDHFAI-ORAYPTAESA-N 358.254 4.389 30 1 FIEF COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C#N)c2)c1 49033488 YTAQUZZUBZVOFI-UHFFFAOYSA-N 371.396 4.071 30 1 FIEF in-vivo O=C(CCCCCCN(c1ccccn1)c1ccc2ccccc2n1)NO 68244725 JMWOJCWEYBYEOY-UHFFFAOYSA-N 364.449 4.224 30 1 FIEF COc1ccc(OC)c(NN=C2c3ccccc3C(=O)c3ccccc32)c1 72106292 QVUGNSGSRPKULX-UHFFFAOYSA-N 358.397 4.113 30 1 FIEF N#Cc1cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2cc1C#N 587074827 CXOAQIJTQJGSGK-IBGZPJMESA-N 361.836 4.297 30 1 FIEF COc1ccc(C)cc1NCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587229081 NGZHNYJLJDHPFP-UHFFFAOYSA-N 354.841 4.450 30 1 FIEF CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2cc(Cl)c(F)cc12 587630197 HGFAHWKYBKTOHI-UHFFFAOYSA-N 370.767 4.245 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)cc2F)N1 587724043 DLGBLRFWMAPHOZ-XYZCENFISA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(Br)csc1C(=O)O 587918852 LKRDMVONVYKDAE-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF Cc1ccncc1[C@@]1(c2cccc(C#N)c2)NCCc2cc(Cl)ccc21 963377611 CEUJPNQAYPNLGR-QFIPXVFZSA-N 359.860 4.353 30 1 FIEF O=C1C=C(NCc2cccc(OC(F)(F)F)c2)C[C@@H](C(F)(F)F)C1 1857601068 JHJSZFFQHWJWIB-SNVBAGLBSA-N 353.262 4.100 30 1 FIEF CCC[C@H](C)Sc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821784 BEVVICWLDPSERC-LBPRGKRZSA-N 369.446 4.184 30 1 FIEF Cc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@@H](C#N)c1ccccc1 73370726 AKTKLRCQGSCAIO-QFIPXVFZSA-N 365.436 4.409 30 1 FIEF C#CCn1c(C)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587430342 GUZHIDRRISNEAF-UZUQRXQVSA-N 357.409 4.080 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1F 587893738 AWVJNSJGJBWALY-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@]32C)[C@]1(C)CC(=O)c1ccoc1 2356679031 DCCBVOUCNYLYEK-KABBOMMNSA-N 360.450 4.016 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H](C(C)=CC(=O)C=C(C)C)CC[C@]21C 2356682501 VVSGXHBPXSQPJM-HGIWEUDGSA-N 358.478 4.351 30 1 FIEF C=C1CC[C@@H](OC(C)=O)C(C)(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 14677539 CUPDSIYSUFFHEY-IEBWSBKVSA-N 356.418 4.096 30 1 FIEF biogenic C=CCOc1ccc2c3ccc4cc5c(cc4c3n(C)cc-2c1=O)OCO5 26388686 QIGWDOSAFPHAJC-UHFFFAOYSA-N 359.381 4.090 30 1 FIEF C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 95918581 HTNGGVARAVBBLP-UVLLPENVSA-N 358.478 4.185 30 1 FIEF biogenic,in-vitro CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccn2)/C1=C(/O)OC(C)C 103522970 QMANBCSPZQUHJN-BWHWTHMTSA-N 354.450 4.478 30 1 FIEF N#Cc1c(N2CCC(c3ccc(Cl)cc3)CC2)ccn(CC2CC2)c1=O 299820268 CYEVYHYUSDSIOH-UHFFFAOYSA-N 367.880 4.167 30 1 FIEF N#Cc1cccc2c1[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574839 ZAZBEJSJIIHZLT-NFBKMPQASA-N 369.376 4.067 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2F)N1 587725092 NGTJDWDIPGNXQZ-HUTHGQBESA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2ccc(N)cc2)c1C 587902813 PZCHODKQWRRTIY-UHFFFAOYSA-N 351.837 4.133 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(SC2CCOCC2)nc1 587919083 GDBQSPUSQBHCQB-UHFFFAOYSA-N 359.878 4.415 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@H]2[C@@H](C=O)c1nc2ccccc2s1 963271228 SVKULEDDNYZYRP-XIKOKIGWSA-N 372.877 4.128 30 1 FIEF CC1(C)CC(Nc2ccccc2C#N)=C[C@@]2(C1)NCCc1ccc(O)cc12 963352513 LWDJOZKXDZUWEB-QHCPKHFHSA-N 359.473 4.421 30 1 FIEF O=C(O)/C=N/O[C@H](c1ccc(OCc2cscn2)cc1)C1CCCCC1 13557817 FIUIFCIPMDFLOI-JNQCIGHESA-N 374.462 4.431 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 26177691 XVGLAYGZARFXSO-XAYKOHTPSA-N 373.493 4.206 30 1 FIEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C3CCCCC3)[C@@H]2CC1 53243659 LJDGBKUPVMTSBA-LJRWKYBQSA-N 361.526 4.087 30 1 FIEF N#Cc1cccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)c1 140184731 CTHZORIGNMCQTC-UHFFFAOYSA-N 363.424 4.167 30 1 FIEF CC[C@@H](C)/C=C(C)/C=C/C(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O 198908885 RUYOCRHCIKMVOH-UCFWAISOSA-N 353.418 4.184 30 1 FIEF COc1cc2c3c(c1)O[C@](c1cccc(F)c1)([C@@H](C)CC#N)[C@@H](C2)C3=O 587429487 VBTAGEPMDBFDOL-LJOBPSPCSA-N 351.377 4.027 30 1 FIEF CCOC(=O)/C=C\c1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916190 FFXSBQIXOGSQJP-XFFZJAGNSA-N 358.796 4.464 30 1 FIEF CCCCCCCC[C@@H]1[C@@H]2Cc3c(O)cc(C(=O)O)c4c3[C@H]2[C@@H]1C(=O)C4 2356418178 BVFQMUASGNWWME-KNRKYQCFSA-N 356.462 4.468 30 1 FIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)OC)O2 2356526694 HBHMNYYMHINETF-RLVOKJKJSA-N 350.499 4.011 30 1 FIEF Cc1cc(C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)ncc1C#N 5930689 INNRTYATIQKSRB-UHFFFAOYSA-N 365.400 4.196 30 1 FIEF C=C(C)CO[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 13823434 NHTHXZVTVJEHNY-HGQWONQESA-N 374.521 4.199 30 1 FIEF CCCCCCCCc1c(C)[nH]c(C)c(I)c1=O 49605498 DWGQVNPYOUEJHQ-UHFFFAOYSA-N 361.267 4.499 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@]2(C)O[C@H]1/C=C(\COC(C)=O)CC[C@H]2O 103099459 IZXWRNACHKRLJE-WSSYEJODSA-N 362.510 4.487 30 1 FIEF C[C@@H](C#N)c1cccc(-c2nc3cccc(I)c3[nH]2)c1 587189224 ZYYVDBVCTXKMHA-JTQLQIEISA-N 373.197 4.462 30 1 FIEF C#C[C@@]1(Cc2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587812817 KWQAFNZQITYAFA-DJJJIMSYSA-N 358.254 4.194 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(OCC(=O)O)c(Cl)c1 587903835 QZBBWIYIQXUXGK-UHFFFAOYSA-N 365.212 4.174 30 1 FIEF CC(C)(C#N)c1cccc2c1CC[C@@H]2NC(=O)Nc1cccc2[nH]ncc12 28964824 XOZDBVYABUEFNZ-SFHVURJKSA-N 359.433 4.173 30 1 FIEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1cccc2ccccc12 2356447539 VMNILKTXWBZSRB-NJAFHUGGSA-N 351.519 4.023 30 1 FIEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@@H](OC(C)=O)C1)NC3=O)C2(C)C 2356610295 XUQXKZLEWMASSE-JENIJYKNSA-N 357.494 4.226 30 1 FIEF CC#CSc1nc([C@H](C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1 40587714 DWWQIZPYFHZGSS-GOSISDBHSA-N 359.454 4.214 30 1 FIEF CCCCCCCC/C=C/C/C=C/CCCCC(=O)N[C@@H](CO)C(=O)O 42808396 BVQUNEXLCHZSHB-WXZDPZTPSA-N 367.530 4.362 30 1 FIEF CC1(C)[C@H](C#N)[C@H]1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337683 OJCGWZOUXYOFJC-HOQQESESSA-N 365.404 4.445 30 1 FIEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)[C@@H]1C2 13744397 YORGMIJPUNVMJR-WNIXFANNSA-N 367.876 4.434 30 1 FIEF O=C(O)c1cc(F)cc(C(=O)/C=C/c2cc(Cl)ccc2Cl)c1O 66079676 OVLPLOLPNCSCNQ-DAFODLJHSA-N 355.148 4.432 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118933050 RNGDEOLZMRZQRM-PJPXKQQPSA-N 350.458 4.002 30 1 FIEF Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(F)cc1F)[C@@H](C#N)C(=N)O2 169690897 ZQTCNIRSDQXARS-QAPCUYQASA-N 364.355 4.100 30 1 FIEF C=C(C(=O)OC)[C@H]1CC/C(C)=C\CC/C(C)=C\CC[C@](C)(O)[C@H](O)C1 238788386 KOTDQMNBCSVOMW-INKXWVNYSA-N 350.499 4.081 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 253987007 VPGRYOFKCNULNK-APGOMEQCSA-N 372.505 4.267 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1c(F)cccc1Cl)[C@@H](C2)C3=O 587423924 LLBFKYITUJDZEH-MRRFBWAASA-N 371.795 4.301 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4cc(C#N)ccn4)cc1)[C@@H](C2)C3=O 587437245 YRRMHGIVUWYRJX-MBSDFSHPSA-N 368.392 4.118 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3ccc(C#N)cc32)N1 587741780 PDAMJXUECFDYNB-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF CCc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587874929 KGPYFWYSTBPKCJ-UHFFFAOYSA-N 360.284 4.461 30 1 FIEF C=C1NC(=O)c2cc(Cl)c(C#Cc3cc(Cl)ccc3OC)cc2N1 587907199 GVYZDFKJZXMJEO-UHFFFAOYSA-N 359.212 4.028 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)Nc2ccccc2)c1 587908086 LDIAXKYYSSMBRH-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF CC[C@H](C)[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857549395 XXHAOEBDJOPGRH-DJJJIMSYSA-N 352.478 4.480 30 1 FIEF CS(=O)(=O)Nc1cc(C#N)ccc1-c1cccc2c1[nH]c1ccccc12 1857758477 FUGBVGVKMSXDCZ-UHFFFAOYSA-N 361.426 4.231 30 1 FIEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1cccc2ccccc12 2356447540 VMNILKTXWBZSRB-SZMVWBNQSA-N 351.519 4.023 30 1 FIEF CC(=O)c1ccc(NC(=O)O/N=C2\CCCC3=C2[C@@H]2CCC[C@@H]2N3)cc1 40575703 SPTUVAYEZUTZAM-IFLRXUOCSA-N 353.422 4.004 30 1 FIEF C/C(=C\C=C\C(C)=C1\C(=O)C[C@H]2[C@H]3CCC(=O)C[C@@H]3CC[C@]12C)C(=O)O 53243023 VPELENZNBAVUTK-OWICSXTASA-N 356.462 4.265 30 1 FIEF COc1cccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)c1 71341354 XFSYJNBLXJRXAB-VOTSOKGWSA-N 363.207 4.068 30 1 FIEF CCCCCCCCCCCCCCSCC(=O)OC[C@@H](O)CO 136787820 LSEBRDUEVHOZIP-SFHVURJKSA-N 362.576 4.317 30 1 FIEF C=C(C)COc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)ccc1OC 587438210 DBSGVGFFWZVQTL-OPAMFIHVSA-N 366.413 4.147 30 1 FIEF N#CC[C@]1(C2CC(F)(F)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554933 JXCORBISOQUBQI-OXQOHEQNSA-N 371.339 4.052 30 1 FIEF Cc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)o1 587733084 NPLXOLWVEJTNDL-BTDLBPIBSA-N 363.230 4.181 30 1 FIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)OC 587903550 JBPSBYNFUFZDIJ-UHFFFAOYSA-N 358.821 4.324 30 1 FIEF Oc1cccc(Br)c1/C=N/NCc1cccc(C(F)(F)F)c1 1772621924 AUTMDMKKWLOKPT-ZVBGSRNCSA-N 373.172 4.297 30 1 FIEF CC(=O)O[C@@H]1CC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@@]2(C)CCC=C1C 2356654181 WLRWBOFVTBFHGP-JBPLPALLSA-N 374.477 4.174 30 1 FIEF N#Cc1cccc(-c2cccc3c2COCC(=O)N3Cc2ccccc2)c1 74375803 WPFILZMNSMHFHV-UHFFFAOYSA-N 354.409 4.289 30 3 FIEF N#Cc1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@@H]1CC2 100621002 QJNUVDIVTQSAOB-SIKLNZKXSA-N 355.441 4.151 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(C)(C)C)cc2C#N)cc1 142341191 HZBDOFDXVVJBBG-KRWDZBQOSA-N 358.485 4.323 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)coc2c1 587885593 PUDAZRHXPLWJMR-UHFFFAOYSA-N 374.223 4.156 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC(C)(C)C)ccc1OC 587900025 JBWFDAYSURSTHL-UHFFFAOYSA-N 371.864 4.285 30 1 FIEF C/C(=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12)c1ccco1 653795241 JLJYJBXVIJMYKT-KIRJRVOOSA-N 363.442 4.288 30 1 FIEF Cc1nnc2n1-c1sc(C#CC(C)C)c(Cc3ccccc3)c1COC2 1857542055 SJKDSRUSFMEJEA-UHFFFAOYSA-N 363.486 4.266 30 1 FIEF CC(C)N1C(=O)CC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21 26404528 VGLHTUDDTCWTJC-UHFFFAOYSA-N 361.441 4.207 30 1 FIEF C[C@@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118922717 FXLVZEFEJCTHMH-WIUGKHPNSA-N 366.501 4.306 30 1 FIEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933979 USBAFPHMCLKQER-VAFIVCJBSA-N 352.474 4.226 30 1 FIEF COc1ccc2c(=NN=Cc3cccc(C)n3)cc(-c3ccccc3)[nH]c2c1 253907940 VCUMFJJKZPZIIP-UHFFFAOYSA-N 368.440 4.482 30 1 FIEF N#CC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338425 OCWZAJREEHWQJJ-IFMALSPDSA-N 374.371 4.094 30 1 FIEF N#Cc1cccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1 587623116 LIHJWYLNANNNLT-UHFFFAOYSA-N 362.190 4.217 30 1 FIEF N#Cc1cccc([C@@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)n1 963196623 QRCFBEAAOOKGQS-PKTZIBPZSA-N 350.425 4.166 30 1 FIEF C=C[C@@H](OC/C=C/c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1 1772649756 XSYOODZBHGLFFQ-IOUFHMPJSA-N 366.413 4.494 30 1 FIEF COc1cc(CC[C@@H](C)O/C(S)=N/CCc2ccccc2)ccc1O 13489506 VBILYAUGNODXMW-OAHLLOKOSA-N 359.491 4.267 30 1 FIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cn[nH]c3)c2)n1 29125816 INLWISZQEVWWKW-UHFFFAOYSA-N 366.346 4.451 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 299807577 FXLVZEFEJCTHMH-RNHQKPQDSA-N 366.501 4.306 30 1 FIEF O=[N+]([O-])c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)s1 1772617610 DHILSGMYNBXGGE-VCHYOVAHSA-N 360.826 4.389 30 1 FIEF O=C(NO)c1cccc(NCc2ccc(OCc3ccc(F)cc3)cc2)c1 1857618498 OHKLIVQHTAGRBX-UHFFFAOYSA-N 366.392 4.136 30 1 FIEF C=C[C@@H]1C=CCC(=O)OC[C@H](CC(=O)OC)C=CC[C@H]1c1ccccc1 2356799131 UAURKIFFFLJSKA-NLWGTHIKSA-N 354.446 4.201 30 1 FIEF CC[C@H](C)C[C@@H](C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3 5924825 BRHYSVIYRNFZEB-NWDGAFQWSA-N 356.418 4.088 30 1 FIEF biogenic COc1ccc(/C=C2/S/C(=N\c3nsc4ccccc34)NC2=O)cc1 45496387 CUYKYRMAYZIOKD-XNTDXEJSSA-N 367.455 4.197 30 1 FIEF Cc1nc(N/N=C\c2c(O)ccc3ccccc23)cc(N2CCCCC2)n1 64256526 KCYWCVUWROFTHJ-HMAPJEAMSA-N 361.449 4.080 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@H](C)C2)c(Oc2cccc(F)c2)n1 72142431 NZNMJCKVWCDYEX-NOQIINJJSA-N 357.429 4.435 30 1 FIEF CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(C(F)(F)F)c2)no1 205734708 KICOFNHEOURSML-YDZHTSKRSA-N 364.327 4.165 30 1 FIEF COC1=CC(=O)C2=C(C=C[C@](C)(CC[C@]3(C)CCC=C(C)[C@@H]3C)O2)C1=O 238753606 SZJSGGQQLVNUTO-UZQPLGKSSA-N 356.462 4.430 30 1 FIEF C=C(Cl)COc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587416933 GNCLKDAOMHZXCL-UTKZUKDTSA-N 370.832 4.489 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(C(=O)C(F)(F)F)c1 587912777 NYHZPOADPQYDMY-UHFFFAOYSA-N 353.727 4.076 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sccc1I 587917496 LAVOWJQSSLSFCN-UHFFFAOYSA-N 374.630 4.415 30 1 FIEF O=C1C(O)=C([C@@H](Nc2ccccc2)c2ccccn2)C(=O)c2ccccc21 653873021 XRDTWIXIAPIVHK-IBGZPJMESA-N 356.381 4.126 30 1 FIEF O=[N+]([O-])c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1 1772612838 HGPJIHRIAGFPJJ-UDWIEESQSA-N 354.797 4.327 30 1 FIEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cccc(F)c2)O1 1772630226 HEPAVXXAIMHNFB-QZTJIDSGSA-N 372.346 4.140 30 1 FIEF N#Cc1ccc2c(c1)nc(O)n2C1CCN(Cc2ccccc2Cl)CC1 1857644618 JYZBUUGRWYDJIZ-UHFFFAOYSA-N 366.852 4.104 30 1 FIEF C=C(C)[C@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)/C(C)=C\C 14635203 GHQLCPORHKRFDJ-CHPJVMLBSA-N 368.385 4.372 30 1 FIEF CCCCN1C(=O)/C(=C/Nc2ccc(F)cc2)C(=O)c2cccc(C)c21 473110366 VQWJCKOGAXZMEE-QGOAFFKASA-N 352.409 4.460 30 1 FIEF N#Cc1ccc(-c2nc3ccc4c(c3[nH]2)C(=O)c2ccccc2C4=O)cc1F 587143281 PPSNNVYANYXFJL-UHFFFAOYSA-N 367.339 4.016 30 1 FIEF Cc1nc(S)c(C#N)cc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587531209 GQSABBLENRQBRX-NRFANRHFSA-N 364.470 4.310 30 1 FIEF C=C(C)[C@@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)OC2=O 2356450886 MBPPADJEJHCJGU-GDBMZVCRSA-N 356.418 4.240 30 1 FIEF CCCCCCCCN1N=N[C@H]2[C@@H]1[C@H]1C[C@H]2N(C(=O)OC(C)(C)C)O1 2356740702 FHSVQRUYSFZORQ-FPCVCCKLSA-N 352.479 4.090 30 1 FIEF CC(C)(C)OCCOc1ccc(-c2nc(-c3cccc(C#N)c3)c[nH]2)cn1 13285380 SDXRWXOUFKHXTG-UHFFFAOYSA-N 362.433 4.204 30 1 FIEF CC(=O)NCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 13557665 CYAYBVWBDOPZFW-RTBURBONSA-N 367.489 4.075 30 1 FIEF COC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Cl)c(Cl)c2Cl)C[C@H]1C 27323994 VGQXVOFCOKAJHX-KRTXAFLBSA-N 362.640 4.341 30 1 FIEF COc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3F)c2cc1OC 28952976 IRALUWZAVVHHDV-KBXCAEBGSA-N 363.392 4.231 30 1 FIEF C#C/N=C(\NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1 40901166 OOWBBBCCFXVRPD-UHFFFAOYSA-N 370.884 4.323 30 1 FIEF C=C1CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C\1C(=O)OC 138937485 LXCZVMFGPWLGIO-BOIITNBMSA-N 356.418 4.286 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(-c3ccc(C#N)cc3)n1)O2 587394072 QEXXROHCZBXAQR-OAQYLSRUSA-N 355.397 4.217 30 1 FIEF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 587784017 CVAMZUUDALZUST-KBPBESRZSA-N 351.793 4.031 30 1 FIEF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@@H]1C(=O)NCCC#N 4213961 QXPBHQZVJQUUNR-WOJBJXKFSA-N 371.481 4.129 30 1 FIEF C=CC[C@]12CCc3ccccc3[C@H]1N(c1ccc(C(=O)OCC)cc1)C2=O 36387659 WHKJXRCUHINXAC-OFNKIYASSA-N 361.441 4.460 30 3 FIEF CO/N=C(\CCN1CCC[C@@H](c2ccccn2)C1)c1ccc(Cl)cc1 36399222 XZPJJFLDLIWHRV-LRWZUSMTSA-N 357.885 4.355 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)cs2)N1 587844569 BUXDLZLLQUHOMH-AYVTZFPOSA-N 351.244 4.145 30 1 FIEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(Br)c(O)c2[nH]1 587066547 DQHRAUSDRNFKGD-UHFFFAOYSA-N 361.626 4.393 30 1 FIEF O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2)O1 166800943 DGXWZILKWMLHJZ-NHCUHLMSSA-N 358.372 4.143 30 1 FIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)N5CCNCC5)CCC[C@@]4(C)C2=CC[C@@H]1C3 103202178 CXMSQBZNECIVID-QBZTVIHSSA-N 368.565 4.307 30 1 FIEF N#Cc1ccc2[nH]c(C3CCC4(CC3)CN(c3ccccc3)C(=O)O4)nc2c1 64540634 VJDPCRVAZYFIDE-UHFFFAOYSA-N 372.428 4.488 30 1 FIEF C=CCC[C@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1 95485914 KWCDCMKRVVZUMA-OAQYLSRUSA-N 350.370 4.488 30 1 FIEF biogenic,in-vitro C[C@H](C#N)[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339245 RRRHTMREPJTZHO-RHZWSATBSA-N 351.377 4.199 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)s2)N1 587848914 PVUFZJNVHOEJNP-ABKXIKBNSA-N 365.271 4.319 30 1 FIEF C(=NOCc1ccccc1)c1nc2cc3nc4ccccc4nc3cc2[nH]1 587189966 HZOORMMMRUZNQK-UHFFFAOYSA-N 353.385 4.210 30 1 FIEF O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)F)ccc2[nH]1 14968437 ISVCAFNMNCASTQ-UHFFFAOYSA-N 374.231 4.181 30 1 FIEF COc1cc2c(cc1OCc1ccccc1)N=C[C@@H]1CC(CC#N)=CN1C2=O 29544267 ANIWAEGTYMKHIF-KRWDZBQOSA-N 373.412 4.002 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c(Oc2cccc(F)c2)n1 72142433 NZNMJCKVWCDYEX-UCVXPNBNSA-N 357.429 4.435 30 1 FIEF CCCCCCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@H]1O 85583924 BWKGMCPPKSWXJI-VWPQPMDRSA-N 368.558 4.450 30 1 FIEF biogenic NC(N)=NCCc1cccc2c(-c3ccc(C(F)(F)F)cc3)cccc12 95594293 DGMBJHMKWBNWIE-UHFFFAOYSA-N 357.379 4.342 30 1 FIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1cccs1 101737844 LIRUUWXDYUGWSN-XMGGNUPJSA-N 359.447 4.282 30 1 FIEF CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3cn(C)nc32)C1=O 103290101 PWMODOKZRZHVAI-UHFFFAOYSA-N 370.493 4.471 30 1 FIEF COC1=CC(=O)C2=C(C[C@@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@]23C)C1=O 139105752 QPRNTNCJNLAVDW-ZPMCFJSWSA-N 356.462 4.264 30 1 FIEF COC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cncc2s1 587921033 SLZLOCWPVQIMDC-UHFFFAOYSA-N 357.818 4.145 30 1 FIEF O=C1C=CN(CCc2ccccc2)C(=O)[C@@H]1Cc1ccc(Cl)cc1Cl 957589333 RTTYZEJJCIFJSM-QGZVFWFLSA-N 374.267 4.320 30 1 FIEF CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc3c(c2)OCO3)c1O 2356654679 GUPORUARTWMSLN-UHFFFAOYSA-N 352.386 4.231 30 1 FIEF O=C(NO)c1cc2cc(NC(=O)c3cccc4ccccc34)ccc2s1 29133304 FSBZYLBTSUIPTL-UHFFFAOYSA-N 362.410 4.426 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CCCC2)N1 587730559 FVMSVROHSNTAIQ-GTNSWQLSSA-N 351.263 4.422 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@H](O)C(F)(F)F)ccc1OC 587912570 KVBFCELCRNRVBO-KRWDZBQOSA-N 370.754 4.353 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2ccco2)N1 587736076 YOPZXSPECVRJIN-PIGZYNQJSA-N 363.230 4.263 30 1 FIEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccco2)c1 169718015 RHDRPKBXKKAZNW-DNVCBOLYSA-N 363.442 4.320 30 1 FIEF C=C(c1ccccc1Cl)[C@@](O)(Cn1cncn1)c1ccc(Cl)cc1 576738 RNKZWLLOIOLSMA-SFHVURJKSA-N 360.244 4.186 30 1 FIEF CCN(CC)c1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2OC)cc1 29570306 JBCZNXXLOOLYLT-GXDHUFHOSA-N 369.461 4.455 30 1 FIEF CCCCCCC[P@@](=O)(OCC)OCN1C(=O)c2ccccc2C1=O 36179272 YKHVVESVXSDNIU-RUZDIDTESA-N 367.382 4.457 30 1 FIEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(Br)nc2)cc1 71317987 XBKMNMFUONIJBO-YOYBCKCWSA-N 357.251 4.206 30 1 FIEF C=CCOC[C@@H]1Cc2c(n(CC=C)c3ccccc23)[C@H]2CCCC(=O)N12 73274000 JQMKPZGPNGDHES-OXJNMPFZSA-N 350.462 4.008 30 1 FIEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2cc(F)ccc21 96908683 BUJMFAHLBYAMAS-UHFFFAOYSA-N 371.437 4.101 30 1 FIEF C=CCN(C[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl)C1CC1 103174528 HLBJRMUPTKPMDK-CYBMUJFWSA-N 351.281 4.019 30 1 FIEF C/C=C(\CC)C[C@H](CC)C(=O)/N=C(\N)NC(=O)[C@H](CC)C/C(=C/C)CC 165517861 ZSZIXCDEUHZLAH-BRRKZXQSSA-N 363.546 4.489 30 1 FIEF C=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894418 IXBZCWVUDHBAEN-UHFFFAOYSA-N 362.231 4.486 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C(\C)N(C)C)cc1 587905334 QWDNZSVAIYVBCC-FYWRMAATSA-N 353.849 4.397 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NCC(C)(C)CN(C)C)nc1 587907914 IELDTHMKRGXPAH-UHFFFAOYSA-N 371.912 4.143 30 1 FIEF CCOC(=O)c1nc(Cl)sc1C#Cc1cc(Cl)ccc1OC 587920808 NKNTVPKXKNIQMO-UHFFFAOYSA-N 356.230 4.035 30 1 FIEF C=CCOc1ccc(C(=O)/C=C/c2cc(CC=C)c(O)cc2OC)c(O)c1 1857556091 YLECFKGLLISFQZ-JXMROGBWSA-N 366.413 4.296 30 1 FIEF C=C1[C@H]2C[C@H](OC(=O)C=CC=C[C@@H]3O[C@@H]3C)[C@@]1(C)[C@]1(C)CCC(C)=C[C@H]1O2 2356638256 XGEYKPJYISPKED-FIONBPGRSA-N 370.489 4.278 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5([C@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356708369 MZXOXBBZTDJDKI-ITQHFUHNSA-N 374.521 4.009 30 1 FIEF Cc1c[nH]c2c1[C@]13C[C@@H]1CN(C(=O)c1cc4ccccc4s1)C3=CC2=O 100951466 RBAJRMLXXXPWJM-LRTDBIEQSA-N 360.438 4.032 30 1 FIEF C=CC(C)(C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)c(O)c1O 2356492065 WECAUVIWKBEGRA-UHFFFAOYSA-N 354.402 4.172 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)[C@H](O)C=C(C)CCC=C(C)CC[C@H]2O[C@]12C 2356792060 JGTRECZODWTZSB-YSFYHYPLSA-N 362.510 4.486 30 1 FIEF COc1ccc(CC[C@@]2(CC#N)NCCc3c(OC)ccc(Cl)c32)cc1 963259021 QPQSTBUOMKXJEM-NRFANRHFSA-N 370.880 4.245 30 1 FIEF C=C1CCCC[C@@]23N(C(=O)OCC)CC[C@@]12c1cc(F)c(OC)cc1N3C 1772651959 VMUZAGYEWRSUPI-LEWJYISDSA-N 374.456 4.211 30 1 FIEF Cc1nc(NN=C2CCN(C)CC2)sc1/N=N/c1ccc([N+](=O)[O-])cc1 1857751751 QGRIDMGLDYLWLW-CZIZESTLSA-N 373.442 4.269 30 1 FIEF CC[C@H](C)CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)O 13321574 RMKKXWRBWHJNRR-ZBWGKUOUSA-N 350.499 4.201 30 1 FIEF biogenic N#Cc1cnc(Nc2ccc(CCN3CCCC3)cc2)nc1-c1ccccc1 28819443 WQTAQMLQEQKKFT-UHFFFAOYSA-N 369.472 4.397 30 1 FIEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C 36178282 XLYRJDQGVYBNRH-UHFFFAOYSA-N 371.458 4.392 30 1 FIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@H](O)c1ccc(Cl)cc1 72115004 CKZQTFPHFLLTDY-GOSISDBHSA-N 350.809 4.135 30 1 FIEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1cccnc1)C2 100101496 AUVWHVWXONGUOB-AQNXPRMDSA-N 355.869 4.454 30 1 FIEF CCN(CC)CCNc1ccc2cc(C#N)c3nc4ccccc4n3c2c1 169324024 KITQSSWQDMXRIB-UHFFFAOYSA-N 357.461 4.266 30 1 FIEF N#Cc1cccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586914456 MYJJODQCSYKBLW-UHFFFAOYSA-N 355.353 4.203 30 1 FIEF C#Cc1ccccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816317 WJURMMGVGVCBPT-CWTRNNRKSA-N 358.254 4.367 30 1 FIEF COC(=O)c1cc(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)on1 587905373 SGQIRYWSORZVAE-UHFFFAOYSA-N 367.788 4.190 30 1 FIEF N#CC[C@@]1(c2ccccc2-c2ccccc2)NCCc2nc3ccccn3c21 962988426 NZMPPIVAWQSKBH-DEOSSOPVSA-N 364.452 4.304 30 1 FIEF C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccc(C)nc2)on1 11938084 YZXOSUCMHURRLO-UHFFFAOYSA-N 367.449 4.084 30 3 FIEF O=C1CCN(Cc2ccccc2)C/C1=C\c1cccn1C(=O)c1ccccc1 13470157 GICNVXMIHVLYFU-LTGZKZEYSA-N 370.452 4.035 30 1 FIEF COc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(C)cc2)c1C#N 96922206 KMKOFDXUQZECSA-UHFFFAOYSA-N 354.413 4.491 30 1 FIEF Cc1ccc(-c2n[nH]c3c2[C@H](c2ccc(N(C)C)cc2)[C@@H](C#N)C(=N)O3)cc1 169727109 IVIDVVPANRHYKH-QZTJIDSGSA-N 371.444 4.092 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1C#N 587880590 SLSUSWNXXHVGRR-UHFFFAOYSA-N 371.267 4.192 30 1 FIEF C=COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886640 UTDNMLGBCLDDJT-UHFFFAOYSA-N 360.240 4.226 30 1 FIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2ncccc12 587911274 BZLALUXGYINKCA-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF C=CCc1ccc2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2 2356284321 WXMBHKUHLKFVCT-XCLFUZPHSA-N 356.418 4.342 30 1 FIEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc(O)cc1)CCC(C)(C)O2 2356443187 DCKAGTTYZUDEDQ-UHFFFAOYSA-N 354.402 4.106 30 1 FIEF CC(=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@@H](O)C[C@H](C)CCCc1ccoc1 2356664118 JHGHZDJBMQZTQN-UBLYIXNCSA-N 362.466 4.004 30 1 FIEF COC1=C(C)C(=O)c2ccc3c(c2C1=O)C=C[C@@](C)(CCCC(C)(C)O)O3 5849345 QGHYTDUCXIGTPD-JOCHJYFZSA-N 370.445 4.092 30 1 FIEF CCCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26821203 YWSJJKOGXXYNDP-UHFFFAOYSA-N 358.872 4.069 30 1 FIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccc(F)cc1)c1ccc(Cl)cc1O 27330344 AMNISUHRBLWNBU-XVFGGTIZSA-N 357.816 4.376 30 1 FIEF CCCC[C@]12CCC(=O)C(Br)=C1c1ccc3n[nH]nc3c1C2 34055169 GDXSIURHFVXLSM-QGZVFWFLSA-N 360.255 4.160 30 1 FIEF CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)cn2)cc1 49771845 NGRUSZMAKXRDHP-UHFFFAOYSA-N 372.465 4.132 30 1 FIEF CC/N=c1/scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccco1 103101807 YEOMQAMBEFCHPQ-MNHDPEHJSA-N 371.462 4.020 30 1 FIEF CC#Cc1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1 139772337 YZOWVFGXKJXAFA-UHFFFAOYSA-N 372.350 4.057 30 1 FIEF CCCOC[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 169367109 VCWLZTPQSJYZJH-DAJKALDSSA-N 374.521 4.338 30 1 FIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@@H]([C@@H]12)[C@@H]1C[C@H]1[C@@]31CCC(=O)O1 261077239 BBPIYWKWDHEGML-OOXDZUIBSA-N 354.490 4.306 30 1 FIEF C[C@]12CC[C@@H]3c4ccc(C5=CC(=O)C=CC5=O)cc4CC[C@H]3[C@@H]1CCC2=O 299830985 ZOQRBNAJTNTFKO-OBFMXLEASA-N 360.453 4.203 30 1 FIEF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587573868 UVNAFRKPROMNLA-DENIHFKCSA-N 357.365 4.275 30 1 FIEF CCC[C@@H]1CC(=NOCc2ccccc2)C[C@@]2(O1)C(=O)Nc1ccccc12 1772629197 PVYMEAANGXOWGU-GCJKJVERSA-N 364.445 4.386 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C[C@@H](O)C(C)=CCOC 2356407142 QWSNEPMHCCCNTC-ARXXEPJESA-N 350.499 4.194 30 1 FIEF COc1ccc(C=CC(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1 2356509481 QPRYWSHCBHNFJL-UHFFFAOYSA-N 366.413 4.490 30 1 FIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=C[C@H](OCC)OC1=O 2356583841 JVOYXRCLVOMFHZ-ZPXGPAEQSA-N 360.494 4.158 30 1 FIEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1OC(C)=O)[C@]1(C)CCCC(C)(C)[C@H]1CC2=O 2356341800 XAYVLUVWBBOCRT-DGEVVOEJSA-N 358.478 4.185 30 1 FIEF CC/C(=N\OCc1ccccc1[C@H](OC)C(=O)NC)c1ccc(Cl)cc1 103193002 YDROQQWUVQBAED-IPCAQAEESA-N 374.868 4.104 30 1 FIEF N#CN/C(=N\CCCCCCOc1ccccc1Cl)Nc1ccncc1 26836280 BOHZGHNXINCIBJ-UHFFFAOYSA-N 371.872 4.213 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@H]21 2356655929 BOPVCPDVAKZYBW-HKHBUPFLSA-N 364.526 4.255 30 1 FIEF N/C(=N\c1nc(-c2c[nH]c3ccc(F)cc23)cs1)NCc1ccccc1 27628653 XCZHGHWSBKKZIP-UHFFFAOYSA-N 365.437 4.167 30 1 FIEF Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)CCC(=O)O)cc1 98083269 FJUCJYYVZLUQDX-VAWYXSNFSA-N 360.413 4.295 30 1 FIEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 299806465 RRHHMFQGHCFGMH-CLHHNARBSA-N 354.490 4.450 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587735266 VIHJGKRAWUXMGY-GTNSWQLSSA-N 363.230 4.181 30 1 FIEF C=CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OCC 587441288 JRZKEDPKSOZQOF-ZHRRBRCNSA-N 366.413 4.147 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)c(C(F)(F)F)c1 587914093 WYUXNXYFYURIOA-UHFFFAOYSA-N 370.710 4.171 30 1 FIEF CC(=NO)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C 1857626319 XRIBCZBNOYMDRN-LANMLWSUSA-N 358.482 4.425 30 1 FIEF COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(Cl)c1O 587046400 RQOXYQINHOQUIV-UHFFFAOYSA-N 367.714 4.488 30 1 FIEF CC(C)(C)OC(=O)N[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)C1CCCC1 587224125 DUKHQTMAJPUOKZ-QGZVFWFLSA-N 365.437 4.062 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccs2)N1 587844852 CBUKFXNJFUVZDK-QFYYESIMSA-N 365.271 4.341 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CC=C2 587884645 PIBRLYGTZFZGSX-UHFFFAOYSA-N 356.252 4.273 30 1 FIEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893541 WSEVYWMAYMNNCJ-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)n(CC(=O)O)c2ccccc12 587911612 XEVYIVRPBBEBDJ-UHFFFAOYSA-N 353.805 4.096 30 1 FIEF COc1ccc(N=c2[nH]c(-c3cccc(C#N)c3)nc3ccccc23)cc1O 1857760823 WROFPAOOPRLSQD-UHFFFAOYSA-N 368.396 4.048 30 1 FIEF S=C(N/N=C/c1c[nH]c2ccccc12)Nc1ccc(Br)cc1 2382229310 KGBZRFQKIFBJHG-VXLYETTFSA-N 373.279 4.251 30 1 FIEF O=C1C=CC2(C=C1)OC(=O)C(c1cc3ccccc3o1)=C2c1ccccc1 299819974 DUQUKTMPTIZQJH-UHFFFAOYSA-N 354.361 4.334 30 1 FIEF CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1nn(C)cc1C(C)(C)O2 299863926 QIFMCIHXGQBWJT-UHFFFAOYSA-N 370.493 4.471 30 1 FIEF Cc1c(C(O)(C(F)(F)F)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653866604 JKQWXQJQOWSJLP-UHFFFAOYSA-N 351.168 4.198 30 1 FIEF Cc1ccc(S(=O)(=O)C[C@@H]2CCCn3c2c(C#N)c2ccccc23)cc1 1650852 MNXFDFQQUUEEGI-INIZCTEOSA-N 364.470 4.173 30 1 FIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccccc1F 104116187 DCQWQZQSZFLYPY-GROYHEBESA-N 373.432 4.264 30 1 FIEF CCCCNC1=C(F)C(=O)c2c(F)c(NCCCC)c(F)c(F)c2C1=O 100751997 XREJXEZWNDEMHJ-UHFFFAOYSA-N 372.362 4.266 30 1 FIEF CO/N=C(/C1=NO[C@@H](C)C1)c1ccccc1COc1cc(C)ccc1C 103183362 MKHJAZUMFJTUST-CQLPTELBSA-N 352.434 4.398 30 1 FIEF CC(=O)O[C@@H]1CC=C(C)C(=O)C[C@@H]2[C@@](C)(CC=C1C)CC[C@@]2(O)C(C)C 2356551593 LLFWQKZULMFCLD-YUMYIRISSA-N 362.510 4.367 30 1 FIEF CCCCCCCC(=O)N[C@H](c1cccc2ccccc12)P(=O)(O)O 71341522 ZPGXVISKAPTYOT-IBGZPJMESA-N 363.394 4.493 30 1 FIEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)CC[C@@H](OC(C)=O)C(C)(C)O 139774145 WNWNVWUXDKJPND-OYSQMQRMSA-N 364.526 4.399 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)Nc2cccnc2)c1 587904676 UIQJPWOOWFSNLP-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O 13755725 NTUAVXWCKQEOJQ-FZKQIMNGSA-N 369.299 4.449 30 1 FIEF C=C(C)[C@@H]1c2cc(C(=O)OC)c(o2)C[C@H](C(=C)C)CCC2=C[C@H]1OC2=O 14682089 MLOLVPCQYYACCM-XVSDVWIESA-N 356.418 4.106 30 1 FIEF biogenic CC(C)[C@H](CO)NCc1nc(C#Cc2ccc(C(C)(C)C)cc2)ccc1F 204419788 GMNLGAWVOONGQX-QFIPXVFZSA-N 368.496 4.025 30 1 FIEF O=C(NO)[C@@H](NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 28766575 LGQWBSDMPXGZDB-SFHVURJKSA-N 374.362 4.195 30 1 FIEF CO/N=C(/CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1 36216712 NVASSRJOXRMBMU-ATJXCDBQSA-N 357.885 4.355 30 1 FIEF CCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@H](CO)C1=O 100381673 CPQQKPHTOQWKMF-MOPGFXCFSA-N 368.514 4.140 30 1 FIEF CC(C)Oc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200822397 JAJATJVPSHEPEY-UHFFFAOYSA-N 362.385 4.207 30 1 FIEF O=C1C=C(NCc2ccc(F)c(C(F)(F)F)c2)C[C@@H](C(F)(F)F)C1 1857547412 PMJGXCINRXVDPD-SECBINFHSA-N 355.253 4.359 30 1 FIEF C=CCOc1c(OC)cc2c3c1-c1cc(N(C)C)ccc1C[C@H]3N(C)CC2 1911583381 MGBWCKIKJLOGGK-LJQANCHMSA-N 364.489 4.078 30 1 FIEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCO)C[C@@H](O)C[C@@H]1O 2356659750 QKSLGXKBRJBRQD-KJBZZQSSSA-N 360.538 4.146 30 1 FIEF COc1cc(OC)cc(-c2sc3ccc(OC)cc3c2C#CCCO)c1 36388687 KBJGIEKHSRUINA-UHFFFAOYSA-N 368.454 4.328 30 3 FIEF CCCCOC(=O)c1ccc(/N=N\c2c(O)nc(O)c(C#N)c2C)cc1 102678843 IBWMERFETDXLRG-DQRAZIAOSA-N 354.366 4.045 30 1 FIEF CC(C)CCCCCCCCCCCC(=O)C1=C(O)[C@@H](CO)OC1=O 143879564 FPUZCXOZGUJPTL-QGZVFWFLSA-N 354.487 4.232 30 1 FIEF C[C@H](C#N)c1cccc(-c2nc3ccc(I)cc3[nH]2)c1 587188764 VJPPBCWRIDQPIM-SNVBAGLBSA-N 373.197 4.462 30 1 FIEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cc3cn[nH]c3cc2[nH]1 586910501 PWFFSDULWSQYTA-NRFANRHFSA-N 366.465 4.089 30 1 FIEF C#CCCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587478260 FMSGSSWDYBFGTC-OAQYLSRUSA-N 350.414 4.453 30 1 FIEF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587735063 UUISIDMRRICRNV-VOJFVSQTSA-N 359.242 4.392 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(F)cc2)N1 587731439 LWZAGGRSGPKISH-BMLIUANNSA-N 363.205 4.029 30 1 FIEF N#Cc1cc2nc(-c3cc(Br)ccc3Cl)[nH]c2cc1C#N 586980522 VQNUYWQLDQPVNT-UHFFFAOYSA-N 357.598 4.389 30 1 FIEF N#Cc1ccc2c(C(=O)[C@H]3CC(=O)N(c4ccc(Cl)cc4)C3)coc2c1 587277711 DETYWNZGSKPXBF-ZDUSSCGKSA-N 364.788 4.194 30 1 FIEF CS(=O)(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21 100742252 RRWQVUIDOZMTHH-UHFFFAOYSA-N 369.467 4.385 30 1 FIEF COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@@]1(C)CC(=O)c1ccoc1 34172457 DCCBVOUCNYLYEK-IUCZQLHXSA-N 360.450 4.016 30 1 FIEF CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C)c(=O)oc2c1 34801119 AGPJJABFFVKIAA-UHFFFAOYSA-N 366.479 4.479 30 1 FIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2cccc(O)c2)N1 103208441 POKWYQZOWDFQIO-IBGZPJMESA-N 364.474 4.053 30 1 FIEF C[C@]12CC[C@@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 299818988 METQSPRSQINEEU-DAGMBODQSA-N 366.501 4.306 30 1 FIEF C#CCOc1ccccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790114 FLXUFGOKMLUCAC-BLVKFPJESA-N 374.253 4.224 30 1 FIEF C=C1CCC=C(C)CC[C@H](C(=C)C)[C@@H](O)C=C(COC(C)=O)CC[C@H]1O 1857742106 GLBQKJFXGBBJNG-VSKRKVRLSA-N 362.510 4.247 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@H]1C(=O)O[C@H]2O[C@@H]12 2356418424 IZGQKEXZEINMCN-LRNAHUNVSA-N 362.466 4.004 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@@]431)C2=O 102831902 ZWXWLIRGVCGFJK-VLCIQMGPSA-N 364.441 4.050 30 1 FIEF C#Cc1ccc(N/C=C(\C(=O)NCCC)C(=O)c2ccccc2Cl)cc1 28701985 AJLSSIGLWUMOCU-JXAWBTAJSA-N 366.848 4.026 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCC2CCCCC2)cc1 72184654 YJBSCBVYOQACLK-UHFFFAOYSA-N 369.465 4.497 30 1 FIEF COc1ccc([C@@]2([C@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587510096 YSALZYSSVLMYQI-IFMALSPDSA-N 365.404 4.296 30 1 FIEF COC[C@]12CCCC(C)(C)C1=CC(=O)c1c(O)c(C(C)C)c(O)c(O)c12 14725030 ITSITPSPHRMUAC-OAQYLSRUSA-N 360.450 4.144 30 1 FIEF biogenic CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2ccc(Cl)c(Cl)c2)no1 473110917 XTKWJEPUEPTGJL-FYJGNVAPSA-N 365.220 4.453 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCCC2)N1 587734710 SPUDJVSFZICQCY-DIFFPNOSSA-N 351.263 4.422 30 1 FIEF C#CCOc1cccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587795608 RLBUFEOKVSXYAD-BLVKFPJESA-N 374.253 4.224 30 1 FIEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccc(F)cc2)N1c1ccc(F)cc1 653876607 GLOYWOVRBQVZEA-HSMAQGNYSA-N 374.334 4.457 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@H](CNC)C1)[C@H](N)C=O 2356367628 GIYAHDCKVSHGMU-VQKCBNPDSA-N 372.597 4.173 30 1 FIEF COC1=CC(Br)=C/C(=C\C=C2\C=Cc3cccc(O)c3N2)C1=O 12474066 OGAWMAHKBOVLQO-WIBFLXDLSA-N 372.218 4.033 30 3 FIEF C=CCNC(=O)[C@@H](CCCCC)N(C(=O)c1cccnc1)C1CCCCC1 28952962 NKRZVXQXFAJLCX-HXUWFJFHSA-N 371.525 4.108 30 1 FIEF C[C@@H](c1ccccc1)N1CO[C@@]2(C#Cc3ccc4c(c3)OCO4)CCC[C@@H]12 73295522 NAIKJPWYUUENBU-JJEOQYAHSA-N 361.441 4.109 30 1 FIEF N#CCCN1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 84587684 YADYSXNAIMNEDB-UNMCSNQZSA-N 367.443 4.073 30 1 FIEF N#C[C@H]1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 138952946 OCSCOKNBWIDPKG-MRXNPFEDSA-N 357.417 4.362 30 1 FIEF CCCOC[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 169367111 VCWLZTPQSJYZJH-KKDPYEJZSA-N 374.521 4.338 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@H]21 253688307 PTHKHRXTRBUUGO-DNVBULBTSA-N 374.477 4.030 30 1 FIEF Cc1ccccc1[C@]1(C#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732729 MJPHEQOVXAMCPH-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF COc1ccc(NC(=NCc2ccccc2)NC(=O)c2ccccc2)cc1 1857599307 WXRRUOPSGXLKPW-UHFFFAOYSA-N 359.429 4.093 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@H]1C(=O)O[C@H]2O[C@H]12 2356418426 IZGQKEXZEINMCN-YXRUOGEQSA-N 362.466 4.004 30 1 FIEF CC(=O)O[C@H](CC(C)=CCCC1=CC(=O)OC1)[C@H]1C(C)=CC(=O)CC1(C)C 2356617437 CLDKIKGBGWQCOG-TZIWHRDSSA-N 374.477 4.079 30 1 FIEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C=O)N(C)C 2356696756 OYLWPOLNGAYAOO-GLMUNCEMSA-N 355.522 4.040 30 1 FIEF CC(C)Oc1cccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)c1 113409692 PCPQMCJTAGFDJF-GOSISDBHSA-N 361.485 4.331 30 1 FIEF CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27900579 NYZSXIKHLKEESE-QGZVFWFLSA-N 355.217 4.156 30 1 FIEF C=CC[C@]12C[C@H](OC)C=C[C@]1(OC)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356390859 FQVOUBMAFAEGLT-QTNNQRCCSA-N 374.477 4.291 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)N3C[C@H](C)C[C@@H](C)C3)ccn2)cc1 72186396 CIYRAFFKCNTHIB-JPWVGTHWSA-N 369.465 4.386 30 1 FIEF COC(=O)C1=CC(=O)C[C@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC[C@H](C)CC(=O)O 38620904 CDUCXJMEMPCZPY-UMBHFQANSA-N 364.482 4.008 30 1 FIEF COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 1911583699 KKPVVHVOTYTMGN-XNDWDVDNSA-N 366.413 4.450 30 1 FIEF COC(=O)[C@]1(CC(C)C)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccs1 199721234 DNMASSGICLJQPO-WIYYLYMNSA-N 369.486 4.160 30 3 FIEF N#Cc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568467 MBYMCLPSEZYILN-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF CC(C)(O)C#Cc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 28951151 BRCXEKGENXSPDA-UHFFFAOYSA-N 355.800 4.288 30 1 FIEF CN(C)c1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 66074522 JMXGHXAEFGLVRZ-UHFFFAOYSA-N 365.392 4.459 30 1 FIEF CC(C)=CC[C@@H]1O[C@@H]1[C@H](C)C(=O)Oc1c2ccoc2cc2oc(=O)ccc12 2356622508 HNYIYHULGLPHKE-VRHCTWJESA-N 368.385 4.204 30 1 FIEF Cc1cc(CO)cc(C)c1Oc1ccc(N)c(Nc2ccc(C#N)cc2)n1 45288787 DOXOTQAWCPJLPI-UHFFFAOYSA-N 360.417 4.181 30 1 FIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2c(C)cccc12 299819816 CIBJNRBEWIVMCT-UHFFFAOYSA-N 365.816 4.312 30 1 FIEF Cc1cc(=NN=Cc2ccccc2[N+](=O)[O-])c2cc(C(F)(F)F)ccc2[nH]1 299817968 QEECCVJAXNKLEX-UHFFFAOYSA-N 374.322 4.338 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl 587885770 SZXWPHFFLMEXTP-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21N[C@H](C)Cc2ccc(F)c(Br)c21 587816759 CNWBJQMFDBBAAB-ODXCJYRJSA-N 370.265 4.294 30 1 FIEF N#C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587341568 YDJQHMIGYHAFPH-ZKYUUJBMSA-N 351.377 4.343 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc([N+](=O)[O-])c1Br 587901811 UPQYMGGWDCLALA-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF CC(C)(C)OC(=O)N1CC(=Cc2ccco2)C(=O)/C(=C/c2ccco2)C1 1857603230 UPENGXJWOKWPLI-WAVLUJIRSA-N 355.390 4.159 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 101145937 ZWXWLIRGVCGFJK-QMXMUAKLSA-N 364.441 4.050 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)N3CC(C)(C)C3=O)cc2)cc1 113254577 ATLHBJDCJQPPPV-GOSISDBHSA-N 361.485 4.285 30 1 FIEF CC(C)c1ccc(Oc2ncccc2/C(=N/O)NCc2ccncc2)cc1 72100929 HRZWSZCGTIOWRI-UHFFFAOYSA-N 362.433 4.318 30 1 FIEF CCOC[C@]12C[C@@H]3[C@@H](C)CC[C@H]3[C@@]3(C#N)C[C@H]1C=C(C(C)C)[C@]32C(=O)O 299807943 FCMQKSBNKZGDCZ-SYGHOHCSSA-N 357.494 4.272 30 1 FIEF CCN(CC)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2)c1O 299818930 BGTXFQOECYCHRK-OUKQBFOZSA-N 369.461 4.147 30 1 FIEF N#CC[C@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333315 CJTGJTRIMNEPQQ-RBBKRZOGSA-N 374.371 4.094 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N2CCC[C@H](N)C2)c(C)c1 587903953 WMQJCGPBMHXQIS-FQEVSTJZSA-N 368.908 4.293 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(C2CC2)N1 587816464 YMNAVFBZSFXCLH-DIFFPNOSSA-N 354.263 4.097 30 1 FIEF N#Cc1cc(Br)c2[nH]c([C@H]3Cc4cc(F)ccc4O3)nc2c1 587174377 OWLUIWOCISDAMW-CQSZACIVSA-N 358.170 4.012 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587819659 WGRURGHYAFPZSJ-HWOJHCLVSA-N 366.274 4.263 30 1 FIEF O=C(NO)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 12404526 HTMKEWXQHFYDHD-UHFFFAOYSA-N 374.375 4.064 30 1 FIEF CC(C)(C)NCC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 13825063 WVHUNUGPJVUITG-QHCPKHFHSA-N 355.522 4.195 30 1 FIEF 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]1C=O 2356395874 WKQRHRZRGKPYRA-RFXJPUKYSA-N 358.478 4.063 30 1 FIEF Cc1cn2cc(C(=O)N3[C@H](C)CC[C@H]3C)cc2c(C#Cc2ccsc2)n1 29124915 MGKRPTJDOYYMDJ-HZPDHXFCSA-N 363.486 4.117 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@@H](C(C)=CC(=O)C=C(C)C)CC[C@]21C 2356682502 VVSGXHBPXSQPJM-HVJHZFLKSA-N 358.478 4.351 30 1 FIEF CN(C)Cc1cccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)c1 45394535 QMILTDKFGBLVQN-FOKLQQMPSA-N 367.522 4.496 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@@H]1[C@@H]1CNC[C@@H]12 195377171 IVAYIQFBTMAVPQ-YXTQPDMHSA-N 367.533 4.063 30 1 FIEF C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4C4(CC4)C[C@H]3[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 253634400 NEYLJRNOSBUARA-LHKRAMMBSA-N 366.501 4.450 30 1 FIEF Cc1ccc(Oc2ccc(-c3cnc(O)c(C#N)c3[S@](C)=O)cc2)cc1 2382261946 RMBBUURPJWMWGN-SANMLTNESA-N 364.426 4.164 30 1 FIEF CCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(C)ccc1O 653857501 JTPRTYHCGQWTIQ-LJQANCHMSA-N 365.429 4.023 30 1 FIEF C=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894350 ZOJZYIQGUOWFSC-UHFFFAOYSA-N 362.231 4.486 30 1 FIEF CCCc1c(O)ccc2c1O[C@]1(CCCC3=C1C[C@@H](CC#N)O3)CC2=O 587466672 AWZLBZMVZGGJRL-LRTDBIEQSA-N 353.418 4.189 30 1 FIEF O=C1C=CN(Cc2cccc(Cl)c2)C(=O)[C@H]1Cc1ccc(Cl)cc1 957599313 POWLQBJEOUWRPK-KRWDZBQOSA-N 360.240 4.277 30 1 FIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O 58582562 XVZDLGJWENRDJK-UCQKPKSFSA-N 372.444 4.346 30 1 FIEF 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]1C=O 2356395875 WKQRHRZRGKPYRA-TXMLBVJWSA-N 358.478 4.063 30 1 FIEF COc1cccc([C@@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 49034420 BNVWSHXRUPOSIQ-VWPQPMDRSA-N 350.462 4.414 30 1 FIEF Clc1ccc2c(c1)N(CC#CN1CCOCC1)c1ccccc1S2 40892531 RULRAGDDEQDQFC-UHFFFAOYSA-N 356.878 4.236 30 1 FIEF C=C(C(=O)CC)[C@H]1C(C)=C[C@@]2(C)[C@@H]1[C@]2(C)c1oc(OC)c(C)c(=O)c1C 86001552 LAEXYWGAQZSIEJ-OJAWGZOXSA-N 356.462 4.270 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1C=O 587915763 ZUXJFXVLQPCXFZ-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C=O 14620343 HQAUIUZXOVTQKQ-LRTDBIEQSA-N 360.450 4.079 30 1 FIEF biogenic CCCCCCCC=CCC[C@@H](O)[C@@H](Cc1ccc(O)cc1)NC(C)=O 2356804982 ZNDCJQXJFYPCOV-FGZHOGPDSA-N 361.526 4.497 30 1 FIEF C=C1CC[C@@H]2[C@]3(C)CO[C@@H](C)O[C@@H]3CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O 653795370 OBJXBCVCNCYVIC-LFPHQEFESA-N 358.478 4.176 30 1 FIEF N#Cc1cc(Br)c2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc2c1 587174361 IFNLIHBAFGOJIA-UHFFFAOYSA-N 369.197 4.408 30 1 FIEF CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587500867 AEBHCIBSOWYHPC-HTAPYJJXSA-N 369.461 4.018 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(Br)s1 587919322 ZMJBILWFCBMULY-UHFFFAOYSA-N 352.640 4.444 30 1 FIEF COC(=O)c1c(F)ccc(C#Cc2cc(Cl)ccc2OC)c1Cl 587915779 VZIRVFVPJLXAPN-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF CC1(C)CCC[C@H](C#N)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587573978 VRKWCYDTJHKVCV-JPEVHGAISA-N 363.413 4.442 30 1 FIEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccccn2)c1 169718001 UXTBQSYWBXEGNG-OXQOHEQNSA-N 374.469 4.122 30 1 FIEF Cc1c(Br)cnc2[nH]c(CSc3ccccc3C#N)nc12 586964333 AJWFWKLIWMPZQS-UHFFFAOYSA-N 359.252 4.193 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1I 587917189 DDPJYQFUYVNYRQ-UHFFFAOYSA-N 368.601 4.353 30 1 FIEF C[C@@H]1C[C@H]1[C@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952984 IVOGPCNEDFDEMH-NRXGSXMXSA-N 364.411 4.122 30 1 FIEF CCCCCCC1=NO[C@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCC#N 4213964 QXPBHQZVJQUUNR-VQTJNVASSA-N 371.481 4.129 30 1 FIEF O=C(OCC1CCCCC1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27987824 LZQQAJBQUGJYNI-WSDLNYQXSA-N 369.417 4.291 30 1 FIEF CC1=C(C)C(=O)C([C@H](CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O 38153634 YKGCSYPWCNHLIO-GOSISDBHSA-N 369.461 4.395 30 1 FIEF N#Cc1cc2nc(-c3cc(=N)[nH]c4ccccc34)[nH]c2cc1C(F)(F)F 587254067 PUTLYCOBAKBXPT-UHFFFAOYSA-N 353.307 4.081 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(Oc3ncccc3C#N)cc1)O2 587394477 VYRHBGMCUJLWJI-HXUWFJFHSA-N 371.396 4.343 30 1 FIEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1Cc1cccs1 653873810 PPUVXOSDXQKDOG-RMENWYJGSA-N 358.410 4.236 30 1 FIEF CC[C@]1([C@H](C)S)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962946733 AMAKMOZKSLQAIQ-YVEFUNNKSA-N 359.457 4.280 30 1 FIEF C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@@]2(OC)CC1 2356695911 BIOOBLCSDJRYEN-PLBGURBNSA-N 358.434 4.147 30 1 FIEF CC(=O)OC1=C(C[C@]2(C)[C@H](C)CC[C@@H]3C(C)=CCC[C@H]32)C(=O)C=CC1=O 2356792578 JWJLIQZDNRPDFM-VVKNUNBGSA-N 356.462 4.310 30 1 FIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(C)cc1 104116075 JRVTXLGSDFZMIC-SELCWUDQSA-N 369.469 4.434 30 1 FIEF CO/N=C(\CNC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 8773033 LTBQJSHMSNTUKE-RCCKNPSSSA-N 371.651 4.427 30 1 FIEF CN(C)c1ccc(/C=N/CCCC/N=C/c2ccc(N(C)C)cc2)cc1 103279721 ZOOYPLZCQSLGOI-GJHDBBOXSA-N 350.510 4.137 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C=O)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1CCC(C)=CCO 2356486172 HYYRFYLAIKNXSR-TWGBQZSLSA-N 362.510 4.225 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)CC=CC=C1C(=O)O 2356650321 AQUDFOQNDLVDOV-XERREHJYSA-N 360.450 4.172 30 1 FIEF Fc1ccc([C@@H]2CCNC/C2=N/OCc2ccc(C(F)(F)F)cc2)cc1 66111925 MVGGBVWDHAAHRT-AJHWWFRHSA-N 366.358 4.494 30 1 FIEF CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@H]1CCC(=O)O1 33820511 HSBZTFDKHKMFDC-PLWPPGCESA-N 372.461 4.142 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)cc1 72141209 IAXYZXPVLKEDHG-UHFFFAOYSA-N 369.446 4.423 30 1 FIEF N#Cc1cc2nc(-c3cccc(-c4ccccc4CO)c3)[nH]c2cc1C#N 586894796 DGZPAUHVMJCMLP-UHFFFAOYSA-N 350.381 4.133 30 1 FIEF N#Cc1ccc(/C(=N\c2ccc(Br)cc2)n2ccnc2)cc1 13827135 GNQIXJZCBRCKKS-HEHNFIMWSA-N 351.207 4.144 30 1 FIEF COc1ccc(OC)c(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)c1 1857561419 TYRWVJQFJSDSJL-NCZFFCEISA-N 366.413 4.248 30 1 FIEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc4c(c3)OCO4)c2O)O1 5762062 WKEIAFLNVZWDKU-ZZXKWVIFSA-N 350.370 4.201 30 1 FIEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1cccc(Cl)c1Cl)C2=O 27104642 JFBCQBJIKFLWFB-KEBDBYFISA-N 356.596 4.459 30 1 FIEF C=C1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]1CN1CCCC1 27556938 AOWRWUHBJRWMIR-SFHVURJKSA-N 367.320 4.179 30 1 FIEF COCC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1 27877540 NGKCLWNJSQZNFW-YHBLIXGUSA-N 358.437 4.362 30 1 FIEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2)C[C@H]1c1ccccc1 40937204 NPJMHDSJMKQRLZ-AZUAARDMSA-N 353.393 4.057 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)ccc1F 587894325 FWYUDVMMPDALFH-UHFFFAOYSA-N 368.210 4.176 30 1 FIEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587895388 CYVURJPUQVFYQR-UHFFFAOYSA-N 364.297 4.426 30 1 FIEF C[C@@H]1C[C@@H]1[C@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952979 IVOGPCNEDFDEMH-AZOIQLNYSA-N 364.411 4.122 30 1 FIEF COc1cccc(C(=O)/C=C/c2cc(Br)cc(OC)c2O)c1 1857766089 HQTLPGLUQVAGHT-VOTSOKGWSA-N 363.207 4.068 30 1 FIEF C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]2O[C@]2(C)CC[C@@H]1OC(C)=O 2356444011 GZLQBGSKQMKJPQ-SPNOPHAYSA-N 374.477 4.030 30 1 FIEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cccs1)Cc1cccs1 20462742 SQKGUOGPEKSFAD-OKZBNKHCSA-N 356.560 4.155 30 1 FIEF biogenic CSC(=O)C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12 27869431 HEHYGLAJNXTTKQ-YRJWVXGYSA-N 360.519 4.347 30 1 FIEF Cc1ccc(Oc2nc(Nc3ccc(C#N)cc3)c(=O)n(C)c2C)c(C)c1 28113895 AIPOFHNORQSQBE-UHFFFAOYSA-N 360.417 4.113 30 1 FIEF N#Cc1ccccc1-c1cncc(-c2cnc3nc(C(F)(F)F)ccn23)c1 28570064 WXCRCHQGSPOSLF-UHFFFAOYSA-N 365.318 4.349 30 1 FIEF COCCOCCOc1ccccc1-c1ccc(C#N)c(C(F)(F)F)c1 28825069 KKPPTDWGHPTFLA-UHFFFAOYSA-N 365.351 4.286 30 1 FIEF CC(C)/N=C1\S/C(=C\c2ccc(O)c(F)c2)C(=O)N1c1ccccc1 49072923 WVZSRPQKEDOEQJ-WQZDFCHPSA-N 356.422 4.417 30 1 FIEF C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc(OC)c1O 98084874 XDMNEUBJCSHYRB-FYJFLYSWSA-N 370.401 4.093 30 1 FIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@@H]2CC[C@]1(OC(C)=O)C3 238767328 GNNCGPRWVGXRHH-LLAJYAIDSA-N 358.478 4.019 30 1 FIEF C=CCC=CCC=CCCCCCCCC(=O)[C@@]1(O)OC(=O)C=C1OC 2356688642 HSXROUAAHWNUBX-OAQYLSRUSA-N 362.466 4.141 30 1 FIEF Cc1cn2cc(C(=O)N3CCCC3(C)C)cc2c(C#Cc2ccsc2)n1 29124964 LSGDZQUTOALPML-UHFFFAOYSA-N 363.486 4.119 30 1 FIEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC=C(C)CCC=C(C)C[C@H](OC(C)=O)[C@@H]12 2356802906 WNHZRLIAMLEDBY-LKRGOLFISA-N 374.477 4.078 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cccs2)cc1 72102341 OXANRBARQQNEAK-UHFFFAOYSA-N 369.446 4.178 30 1 FIEF Cc1ccccc1[C@@]1(C#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732724 MJPHEQOVXAMCPH-KPZWWZAWSA-N 359.242 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc(Cl)c(C(=O)O)c1Cl 587910435 APKKKZPBCORXOJ-UHFFFAOYSA-N 356.592 4.148 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1F 587893999 NWXLXGMAAXQESK-UHFFFAOYSA-N 350.220 4.037 30 1 FIEF N#Cc1cc2nc([C@H](O)c3ccccc3Cl)[nH]c2cc1C(F)(F)F 587058251 DWZLMBXAWZZSMT-CQSZACIVSA-N 351.715 4.188 30 1 FIEF Cc1ccc2c(-c3csc(/N=C(\N)NCc4ccccc4)n3)c[nH]c2c1 27634388 IQYUSEZXWNCNIL-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCc3cccs3)cn2)c1 72183350 ANGFRDAITBOFDN-UHFFFAOYSA-N 353.447 4.478 30 1 FIEF COc1cccc(Oc2ccc(/C(=N/O)NC3CCC(C)CC3)cn2)c1 72185023 HXNGWEDWHATZPB-UHFFFAOYSA-N 355.438 4.187 30 1 FIEF COc1cccc([C@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)c1 169328801 BNVWSHXRUPOSIQ-JAXLGGSGSA-N 350.462 4.414 30 1 FIEF C=CCc1cccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c12 587084932 KTKHZNWVVBLLDW-UHFFFAOYSA-N 353.857 4.119 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(OC(C)=O)cc2c1 587910030 HVOXFFLYUZOBMU-UHFFFAOYSA-N 351.789 4.222 30 1 FIEF Cc1ccc(O)c([C@H]2c3ccccc3CCN2[C@H](C#N)c2ccccc2)n1 963192455 JKYFICGXSBPYFN-NFBKMPQASA-N 355.441 4.308 30 1 FIEF CCCCCOc1ccc(-c2ccc(/C(C)=N/NC(N)=S)cc2)cc1 1857746773 CXPHHVJBUOYZLZ-PXLXIMEGSA-N 355.507 4.480 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCc2ccoc2)CC=C[C@H]2C=NN[C@]12C(=O)OC 2356511539 KYFFDWMRQAXSTR-GUMYABAYSA-N 370.493 4.268 30 1 FIEF OCCCCCCCCCCCCCC=CC#CC=COC[C@@H](O)CO 2356791408 GQNYHDQHDLGAMC-QFIPXVFZSA-N 366.542 4.103 30 1 FIEF C=CCON/C(C)=C1/C(=O)C(C)=C(c2ccccc2)N(c2ccccc2)C1=O 103871757 HDJABDIJCGUGJI-JZJYNLBNSA-N 374.440 4.015 30 3 FIEF COC(=O)CSCCCCCCCCOC1=C(C)C(=O)S[C@@H]1C 28334729 JNRDKJOFWZOOBU-CQSZACIVSA-N 360.541 4.186 30 1 FIEF C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12 84687931 TUYVEBCAXRVGSI-RBBKRZOGSA-N 363.461 4.223 30 1 FIEF N#CCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1F 165025056 ZNRSRFHENFFRKR-UHFFFAOYSA-N 350.374 4.321 30 1 FIEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cccc([N+](=O)[O-])c23)cc1 587645061 JLLODPDUFZXMSF-UHFFFAOYSA-N 359.263 4.198 30 1 FIEF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 587784020 CVAMZUUDALZUST-ZIAGYGMSSA-N 351.793 4.031 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2ccccc2)c1C#N 587902777 OUQMNMJNYHNTJQ-UHFFFAOYSA-N 361.832 4.173 30 1 FIEF CCc1c(C#N)c(-c2ccc(-c3ccc(C#N)cc3)cc2)c(C(=O)O)n1C 38147770 FMZFMQSBRHHJLL-UHFFFAOYSA-N 355.397 4.363 30 1 FIEF CC1(C)CCc2cc([C@@H](C#Cc3ccccc3)N3CCOCC3)ccc2O1 103208397 VVOHJSPSIODLNK-JOCHJYFZSA-N 361.485 4.215 30 1 FIEF CO[C@H]1CCC2=C(C[C@@H]3C([C@H](C)CCC[C@H](C)CO)=CC[C@]3(C)O2)C1=O 238755317 BIQDSSZAZKOFQC-PSKSFGTBSA-N 362.510 4.179 30 1 FIEF COc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1F 586911471 YYCHFSMHLXJHCW-OAQYLSRUSA-N 374.456 4.360 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2occc2c1 587886621 NUPHKXKOJILLEC-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(F)c1N 587915501 SPZCSNPROJIRLM-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(=C)[C@H](OC(C)=O)CC[C@@]3(C)O[C@H]3C[C@@H]12 2356444012 GZLQBGSKQMKJPQ-UTNFEIGLSA-N 374.477 4.030 30 1 FIEF CC1=C2C[C@H]3C[C@H](CO)[C@H](C)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1 2356676252 QZWWCDOHKKJBOK-PDFPCBJNSA-N 354.490 4.275 30 1 FIEF Oc1ccccc1/C=N/Nc1nnc2c3ccccc3c3ccccc3c2n1 6018181 PATBFKMMYZZDGH-YDZHTSKRSA-N 365.396 4.483 30 1 FIEF CCN1C(=O)/C(=C/c2cccc(C)c2)S/C1=N\c1cccc(C(=O)O)c1 16931588 NLTLICPICJMKEB-ICSPAVNMSA-N 366.442 4.317 30 1 FIEF CCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)O[C@H](CO)C1=O 100381668 CPQQKPHTOQWKMF-RTBURBONSA-N 368.514 4.140 30 1 FIEF Cc1[nH]nc2c1[C@@H](c1ccc(-c3ccc(Cl)cc3)o1)[C@@H](C#N)C(=N)O2 169687911 MARQQILLJQRGSS-MLGOLLRUSA-N 352.781 4.273 30 1 FIEF COc1cc(/C=C/C(=O)CCCCc2ccc(O)c(OC)c2)ccc1O 299832232 FMKGYANLJRCDEI-JXMROGBWSA-N 356.418 4.110 30 1 FIEF C#CCOc1cccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587795610 RLBUFEOKVSXYAD-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF COC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)c(Cl)c(Cl)c2)C[C@H]1C 27321008 NDNQXZAYLLOKPD-UHLUBPPHSA-N 362.640 4.341 30 1 FIEF CCSCCOc1ccc(-c2cc(SCC)c(C#N)c(=O)o2)cc1 28346961 HRPZMFFYQCQNSP-UHFFFAOYSA-N 361.488 4.422 30 1 FIEF CCCCCSc1ccc(C(=O)Nc2ccc(C#N)cc2C(=O)O)cn1 28821775 PBKGCQVPIGFJLJ-UHFFFAOYSA-N 369.446 4.186 30 1 FIEF C=CC(C)(C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2OC)ccc1O 103229703 YDMSYZOEZNCERS-RMKNXTFCSA-N 354.402 4.172 30 1 FIEF N#Cc1c(-c2ccc(Cl)cc2)[n+](=O)c2ccc(C(F)(F)F)cc2n1O 139328532 WOZUOLZSYQCLEZ-UHFFFAOYSA-N 366.706 4.004 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccccc2F)N1 587727277 NGRVXKSTIJXMKS-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF CCOc1ccc(/C=C\C(=O)O)cc1C#Cc1cc(Cl)ccc1OC 587901062 UTWGASVAXJBKOG-WZUFQYTHSA-N 356.805 4.245 30 1 FIEF CC(C)=CCCC(C)=CC[C@]12O[C@]1(C)C(=O)c1c(O)cc(O)cc1C2=O 2356468802 QTORDDSSLVGNHO-NHCUHLMSSA-N 356.418 4.087 30 1 FIEF CC(=O)O[C@@H]1CC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H]2O[C@@]2(C)CCC=C1C 2356654183 WLRWBOFVTBFHGP-VMBXEPDQSA-N 374.477 4.174 30 1 FIEF C=CCN1CCc2cc(O)c(O)cc2[C@@H](c2ccccc2Br)C1 1911572946 HVXPKVBGPVZUOZ-MRXNPFEDSA-N 374.278 4.036 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Sc2ccc(N)cc2)nc1 587919259 JTBFKVNWSQNQFX-UHFFFAOYSA-N 367.861 4.272 30 1 FIEF Cc1cc2nc(C#Cc3ccc([N+](=O)[O-])c(C)c3)[nH]c2cc1Br 587262450 UBFJSGHFCSLRHY-UHFFFAOYSA-N 370.206 4.250 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(C=O)cc2)nc1 587908085 LCYOVVIUZVCBCR-UHFFFAOYSA-N 364.788 4.143 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)cc1 587896079 NDJFJAOOEFFPHY-UHFFFAOYSA-N 350.220 4.037 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(Br)s1 587919062 QXCRROSWXPLLOH-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF O=C(CCCCCc1ccn(Cc2ccc(-c3ccccc3)cc2)n1)NO 205806590 XZWAAXWWLFEYKJ-UHFFFAOYSA-N 363.461 4.207 30 1 FIEF C=C(C)[C@@H]1CC/C(C)=C/CC[C@]2(C)O[C@H]2CC/C(COC(C)=O)=C\[C@@H]1O 5836988 XHPIEOZMYVAMEY-GWOIASJESA-N 362.510 4.487 30 1 FIEF COC/C(=C/C(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 31166090 RBRBCQOZLYVCRZ-ICOPTDMOSA-N 362.510 4.490 30 1 FIEF CCCCCCCC(=O)S[C@H](COCCC)CO[P@@](=O)(O)OC 43379805 BJKVCOPNSGPXOK-CQSZACIVSA-N 370.448 4.165 30 1 FIEF CN(C)[C@H](c1ccc(F)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587162814 DPZKEXPFZJXYQU-MRXNPFEDSA-N 362.330 4.243 30 1 FIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(F)cc(Br)c2[nH]1 587192165 WBYCRNHZDUSWHA-SECBINFHSA-N 360.186 4.476 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CCc4cc5c6c(cccc6n4)CC5)[C@@H]3C[C@H]12 587215079 AEOXFTVJEOTJDV-DXFYQYRISA-N 359.469 4.410 30 1 FIEF CN1CCN(c2ccc(-c3[nH]c4ccc(F)c(Cl)c4c3C#N)cc2)CC1 587632172 RFZJPYIQCXCYIJ-UHFFFAOYSA-N 368.843 4.251 30 1 FIEF C=CC(C)(C)c1cc([C@@H]2COc3cc(O)ccc3C2)c(OC)c(O)c1OC 14825543 VNLILVLACYXYJO-AWEZNQCLSA-N 370.445 4.297 30 1 FIEF biogenic CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 71333534 QNCNEHMTOQDYBW-OVCLIPMQSA-N 368.429 4.312 30 1 FIEF C=C(C)n1c(=O)n(C(=O)CCCc2c[nH]c3ccccc23)c2ccccc21 103218133 UVMCDBGLYIXAQY-UHFFFAOYSA-N 359.429 4.438 30 1 FIEF N#Cc1c(-c2ccc(O)cc2)c2c([nH]c1=N)/C(=C/c1ccc(O)cc1)CCC2 473135766 KNVUPIHKKKMFHI-FOWTUZBSSA-N 369.424 4.321 30 1 FIEF Fc1c(F)c(F)c2[nH]c(-c3ncoc3CCC(F)(F)F)nc2c1F 587092452 PBGZHXVIZPEBBM-UHFFFAOYSA-N 353.197 4.269 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1OCC#N)CC2=O 587466571 ACQIIZTXSHQUCQ-NRFANRHFSA-N 351.402 4.128 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c([N+](=O)[O-])cc1Cl 587901134 YRZGTOQTWLDJCQ-UHFFFAOYSA-N 366.156 4.008 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1OCC2 587910372 XIJZDBZRFYYGAL-UHFFFAOYSA-N 363.638 4.446 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@@H](OC)OC2=O)CC=CC=C1C(=O)O 1857767737 AQUDFOQNDLVDOV-UQASEVPWSA-N 360.450 4.172 30 1 FIEF CCCCCC=CC[C@@H]1O[C@@H]1[C@H](O)C=CCC=CCCCC(=O)OC 2356550131 PCSYHGQVLFQXBT-SVFBPWRDSA-N 350.499 4.487 30 1 FIEF CC(=O)O[C@]1(O)CC[C@H](C(C)=CCCC(C)(C)C)[C@@H]1[C@H]1C(=O)C=C[C@@H]1C 2356653479 KXYCAZLSRVJHGO-JZACSSPNSA-N 362.510 4.428 30 1 FIEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@@H](C)CCC=C(C)CO)=CC[C@]3(C)O2)C1=O 2356663706 RETJUHNLXFFREX-NZIIXAFUSA-N 360.494 4.099 30 1 FIEF CC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=C(O)C(=O)[C@@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C 118930122 MHUSDNCLXWFRLU-BOUKDCBQSA-N 371.477 4.085 30 1 FIEF CCCC(=NCCc1ccccc1)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O 2356820682 FNKKDPBUDFHWFP-IBGZPJMESA-N 371.477 4.071 30 1 FIEF COc1cc(Br)cc(/C=C/C(=O)c2ccccc2O)c1OC 96923901 CEYRFGWGPWCINV-BQYQJAHWSA-N 363.207 4.068 30 1 FIEF O=C(NO)[C@@H](Cc1ccccc1)NCc1c2ccccc2cc2ccccc12 95554861 FVZNEHKIAQKRRY-HSZRJFAPSA-N 370.452 4.199 30 1 FIEF C[C@]12C=CC(=O)C=C1C[C@@H](C#N)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 169302520 SUNSVHPADWKCBI-PLVNZOKFSA-N 365.473 4.120 30 1 FIEF Cc1ccc(-n2nc(C)c3c2OC(=N)[C@H](C#N)[C@H]3c2ccc(F)cc2)cc1 169690938 CHJHDJSIFUCXPW-IEBWSBKVSA-N 360.392 4.270 30 1 FIEF CC/N=c1\c(/N=C(\O)Nc2ccc(Cl)cc2)c(O)oc2ccccc12 103632654 MPMFTROIBZYVJB-HKWRFOASSA-N 357.797 4.370 30 1 FIEF C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1cccnc1 100703445 YZVLFTSADBDREG-AWEZNQCLSA-N 366.446 4.069 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(O2)C(C)=CC[C@H]2C(C)(C)CCC[C@]23C)C1=O 2356564005 QPRNTNCJNLAVDW-WTOYTKOKSA-N 356.462 4.264 30 1 FIEF C=CCN1C(=O)[C@]2(CC(C)=C[C@H](COc3ccccc3)O2)c2ccccc21 66166971 TYUIURKAGWBLBW-XXBNENTESA-N 361.441 4.229 30 1 FIEF C#Cc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587816537 ZJGHFKNMVMGDOU-BLVKFPJESA-N 358.254 4.367 30 1 FIEF N#CC[C@@H]1C[C@@H]2[C@@H](CCC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506174 ODAOGZQLEMLPDV-HBPKQZLHSA-N 351.446 4.141 30 1 FIEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OCC 587401021 UHEAXWMRCHASRR-LJQANCHMSA-N 367.445 4.420 30 1 FIEF C/C=C\C=C\C=C/C(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 208354788 ALVYBTWHEPTWPX-LBLSLYAQSA-N 372.505 4.309 30 1 FIEF CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCCC(C)C)cc12 13741857 YCONTWQDILTPHS-ZVHZXABRSA-N 357.502 4.021 30 1 FIEF C/C=C(\C)C(=O)c1c(OC)c2c(c3c(C)cc(=O)oc13)OC(C)(C)C=C2 14615951 MBFFYFBHNRLSMO-YRNVUSSQSA-N 354.402 4.443 30 1 FIEF C/C(=N\OCCN)c1ccc(Nc2c3ccccc3nc3occc23)cc1 72107977 FKEAHFMPSBODAQ-AFUMVMLFSA-N 360.417 4.424 30 1 FIEF C=CCOc1ccc(OCc2cc(Cl)ccc2Cl)cc1C(=O)NO 169324504 LHOKULIWLDSUBT-UHFFFAOYSA-N 368.216 4.256 30 1 FIEF Cc1ccc(SCc2n[nH]c3c2[C@@H](c2ccco2)[C@@H](C#N)C(=N)O3)cc1 169691039 HMJFQCPCLBRTPO-CZUORRHYSA-N 364.430 4.245 30 1 FIEF N#C[C@H]1C(=S)N=C(N)[C@@H](c2nc(-c3ccccc3)cs2)C12CCCC2 169693841 NKFCDLVIZWAHTN-ZFWWWQNUSA-N 366.515 4.292 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253697332 QIDUACWPQSEWSX-HQCQNFTQSA-N 352.474 4.226 30 1 FIEF CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587234087 WTVZSQLPTRTKIZ-WCQYABFASA-N 360.845 4.249 30 1 FIEF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cc1 587623639 YHOZSLBZCZXUPQ-UHFFFAOYSA-N 367.206 4.354 30 1 FIEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587788978 AZWPQKFQUUNIPJ-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF O=C(NCCCCCCS)c1cc(-c2ccc3ccccc3c2)[nH]n1 653707405 IHZUFYDWUXKHAA-UHFFFAOYSA-N 353.491 4.450 30 1 FIEF COc1ccc2c(c1OC)[C@@](C)(c1ccc(C#N)cc1Cl)N(C)[C@@H](C)C2 962572449 KYWLXMOMMDFRAZ-YEJXKQKISA-N 370.880 4.369 30 1 FIEF C=C1CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)C/C=C\C=C/1C(=O)OC 5839421 LXCZVMFGPWLGIO-IORPCWEISA-N 356.418 4.286 30 1 FIEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccccc2)cc1OC 169307121 ZQWYEZCMVRPCCR-OAHLLOKOSA-N 372.472 4.034 30 1 FIEF CCOC(=O)C1=C(C)N=C(C)[C@@H](C#N)[C@@H]1c1cnccc1-c1ccccc1 169721755 NEKUUZQGQCLPQP-WIYYLYMNSA-N 359.429 4.284 30 1 FIEF Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ncnn12 207617837 ZJJWWHRIHPFZAS-UHFFFAOYSA-N 356.389 4.149 30 1 FIEF Cc1cc(F)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587893602 YZPNDLZWPNQJFD-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C[C@H](C)CC(=O)O)cc1 587904998 GERWNFNCXZAVDV-AWEZNQCLSA-N 370.832 4.432 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2nccc(Br)c12 587911214 NUYRHUKMCWYYOP-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF CC(C)n1nc(-c2ccc(F)cc2)cc1C(=O)NCCCCCCS 653697866 YTRJFDITQSAHOF-UHFFFAOYSA-N 363.502 4.490 30 1 FIEF COC1(OC)CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@H]2CC[C@]2(C)[C@@H](C(C)=O)CC[C@@H]12 2356786578 AXWFOQMABDNGAW-NBIPDHRESA-N 374.521 4.323 30 1 FIEF COc1cccc(-n2c(NN=C3CCCCC3)nc3ccccc3c2=O)c1 103296771 CCYADPIHAIKYAU-UHFFFAOYSA-N 362.433 4.126 30 1 FIEF Cc1cc2c(cc1C(=O)N1CCC[C@@H]3c4cc(C#N)ccc4C[C@@H]31)N=CC2 100621250 XJWARIXDPBMARN-GCJKJVERSA-N 355.441 4.070 30 1 FIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccc(Cl)cc1)c1ccc(F)cc1O 27325140 QMQRRJUGAZACGO-XVFGGTIZSA-N 357.816 4.376 30 1 FIEF CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccccc1 72112647 ACBJWUVDGLWQOL-JOCHJYFZSA-N 354.518 4.175 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C[C@@H]12 238747820 VAIRPKPEPRJXML-QFFAKABPSA-N 374.477 4.030 30 1 FIEF N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2cccnc2)cc1 653707464 YWSQKQUADQEORE-UHFFFAOYSA-N 370.456 4.061 30 1 FIEF C#Cc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(F)c1 587713310 BXPNYZUYXINWII-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF Cc1cc(C#Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1[N+](=O)[O-] 587262025 LDUSFLCHCXJOLK-UHFFFAOYSA-N 370.290 4.070 30 1 FIEF C=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894388 HLRALSVKWNEIJK-UHFFFAOYSA-N 362.231 4.486 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(C(F)(F)F)cc1)O2 587381092 FJGDOXHUPIVJDC-GOSISDBHSA-N 360.335 4.370 30 1 FIEF C=CCOc1c(Cl)cc([C@H]2NCCc3nc4ccccn4c32)cc1Cl 962982792 KOWPKUZFFQCXCM-QGZVFWFLSA-N 374.271 4.441 30 1 FIEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1NC(=O)/C(=C/c3ccccc3)S1)C2 1857656212 PALFLHCQOQNQMS-MGZJZBLZSA-N 353.491 4.449 30 1 FIEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCCCc1ccccc1 6733277 LJCAAPHKUZSPLN-OAQYLSRUSA-N 372.486 4.229 30 1 FIEF CO/N=C(\C)COc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12 27866813 CEJQEBNXQLDPJE-WSDLNYQXSA-N 356.809 4.250 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCCCC2=O)c(F)c1 587916063 BFUHFJFAEXJINK-UHFFFAOYSA-N 357.812 4.404 30 1 FIEF CC(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586908932 CWUBVDVBMMAQRI-JOCHJYFZSA-N 368.477 4.415 30 1 FIEF CCOC(=O)[C@@H](C#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587500872 AEBHCIBSOWYHPC-VGOFRKELSA-N 369.461 4.018 30 1 FIEF Cc1cc(C=O)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878269 VFVZJBYZCHGGMA-UHFFFAOYSA-N 374.267 4.133 30 1 FIEF CC[C@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1 13982244 RRHNDQPNOZYWGS-HNNXBMFYSA-N 354.431 4.153 30 1 FIEF CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H]1CCC(=O)O1 2356594056 HSBZTFDKHKMFDC-AVRDEDQJSA-N 372.461 4.142 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]([C@@H](C)CC(=O)C=C(C)C)CC[C@@]21C 2356752045 JEFRLQNZUYQILU-IEIVKIBGSA-N 360.494 4.431 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3C[C@H]3C)cc2)cc1 219235460 VLBAYCCPAVGRPA-PMAPCBKXSA-N 361.485 4.188 30 1 FIEF COc1ccc(/C=C/C(=O)c2cccc(I)c2)cc1 84622332 KGQYENFXOZQJMC-JXMROGBWSA-N 364.182 4.196 30 1 FIEF COc1ccc2nc3cc(Cl)ccc3c(N/N=C/c3ncc[nH]3)c2c1 40576417 YPCCKVMMQYRLBG-LSHDLFTRSA-N 351.797 4.219 30 1 FIEF C=CCc1cccc2nc([C@H](C)Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c12 587264505 HELVBDZTFISJOT-NSHDSACASA-N 367.365 4.281 30 1 FIEF N#Cc1cc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587163375 PZPMXANBPMWPIY-UHFFFAOYSA-N 361.298 4.408 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C#N)c2ccccc2)N1 587729218 BWYYBPHAKTVPQE-OMPKRAJASA-N 359.242 4.471 30 1 FIEF C=CCc1cccc2nc(-c3cc4n(n3)[C@@H](C(F)(F)F)C[C@@H](C)N4)[nH]c12 587122649 CSFYSLCLDMDXCD-QMTHXVAHSA-N 361.371 4.462 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cccc(C#N)c32)N1 587738720 CCOSELZARHRJIK-JEOXALJRSA-N 371.253 4.184 30 1 FIEF COC(=O)c1nccc2c(C#Cc3cc(Cl)ccc3OC)cccc12 587910001 GUDIXXSKKBPNDC-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc([N+](=O)[O-])cc2)cc1 13589542 RYUDCHUITRJLCU-UHFFFAOYSA-N 357.479 4.468 30 1 FIEF CCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@]2(O)C#CCl)[C@@H]2CCc3cc(O)ccc3[C@@H]12 13651788 PCYJHDYJAWIHAE-KNPYFFGGSA-N 374.908 4.194 30 1 FIEF COc1cc2c3c(c1)O[C@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587424106 XICPGPXDAAMMIJ-KHYOSLBOSA-N 373.330 4.137 30 1 FIEF COc1cc2c3c(c1)O[C@](c1cccc(F)c1)([C@H](C)CC#N)[C@@H](C2)C3=O 587429485 VBTAGEPMDBFDOL-CNBXIYLPSA-N 351.377 4.027 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2)N1 587728731 AVGDWIDEUALHRK-BBATYDOGSA-N 359.242 4.258 30 1 FIEF COc1c(C)cc(O)cc1/C=C/[C@@](C)(O)CC(=O)/C=C(\C)CCCC(C)=O 103086521 DMSQHIJLAFYSCV-ZFDOACCJSA-N 374.477 4.138 30 1 FIEF COc1ccc(Oc2ccc3c4c(C#N)c(=O)nc-4c4cccc2c43)cc1 66074521 MTVXIMCLUYDUHS-UHFFFAOYSA-N 352.349 4.401 30 1 FIEF N#Cc1cc2c(cc1Nc1ccccc1)n(O)c1ccc(Cl)cc1[n+]2=O 27306764 RYTXNNAGFWQBKJ-UHFFFAOYSA-N 363.784 4.215 30 1 FIEF CCN(CC)C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccc(OC)cc1 299858074 GDJKSNQPRBRUNA-NBVRZTHBSA-N 368.433 4.212 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(Br)cccc1[N+](=O)[O-] 587901738 PTBFYQGGMWVHPK-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF N#Cc1ccc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2c1 587115953 GYGJCELOULAWKO-UHFFFAOYSA-N 367.128 4.278 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1Br)O2 587377687 OXZITIYCNILLKY-GOSISDBHSA-N 371.234 4.114 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587816760 CNWBJQMFDBBAAB-YUNKPMOVSA-N 370.265 4.294 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@@]2(C(=O)OC)[C@H]1CCc1ccoc1 2356620507 VBECWEPKNVSRNI-XHIHJMKYSA-N 374.477 4.317 30 1 FIEF CNCCN1CCC(c2ccc3[nH]c(-c4cccc(C#N)c4)c(C)c3c2)CC1 1911583894 KNUHKKIGMSRRAB-UHFFFAOYSA-N 372.516 4.414 30 1 FIEF COc1cc2c3c(c1)O[C@@](C#Cc1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587445546 LAZJNPOTLANRSI-OFVILXPXSA-N 366.416 4.390 30 1 FIEF CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N\CCc1ccccc1 1779849871 VSCOQLGILICHPB-KMYAOZERSA-N 371.477 4.071 30 1 FIEF N#Cc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O 13559610 ARQRXWXRYLWRTM-UHFFFAOYSA-N 366.602 4.324 30 1 FIEF CN(C)OC(=O)/C=C1/CCC[C@H](/C=C/[C@H](O)CCCCc2ccccc2)C1 36189821 GROGAXYRPIVKQC-WLKRQEMTSA-N 371.521 4.453 30 1 FIEF CCCSc1c(C#N)c(SCCC)c2c(N)nc(N)nc2c1Cl 58538271 ZSYBURJUAMQWSV-UHFFFAOYSA-N 367.931 4.323 30 1 FIEF CSCCN/C(=N\O)c1ccc(Oc2ccc3ccccc3c2)nc1 72186001 DZYAHRGCXNRTOE-UHFFFAOYSA-N 353.447 4.116 30 1 FIEF C[C@@H](c1cc(N)nc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73294250 JONXEBNFQASIFO-NSHDSACASA-N 351.360 4.104 30 1 FIEF Cc1ccc(F)c(NC(=O)[C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)c1 169689563 ZFJRKHGHJVWJTA-MRXNPFEDSA-N 352.409 4.393 30 1 FIEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587044704 PXZKEHZSKXQBPC-UHFFFAOYSA-N 373.199 4.297 30 1 FIEF Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893899 JHKYWFCRUPCSKV-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 3012252 FSDNOUFROLLLRA-IBGZPJMESA-N 371.452 4.381 30 1 FIEF C=C1CC[C@@H]([C@@]2(C)CC[C@H](C(C)(C)OC(C)=O)O2)[C@@H](O)[C@H]2C(C)=CC[C@@H]12 15194000 UAKWEDLSNRMIPK-DJIXWYQQSA-N 362.510 4.175 30 1 FIEF CC#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1C2 100621279 PBJWDMJUMWYWAW-OFNKIYASSA-N 354.453 4.261 30 1 FIEF CC(C)=CCc1c(Cl)ccc2c(C3=C(O)C(O)=CC(=O)C3=O)c[nH]c12 100956414 HJKTZOYFXLORBH-UHFFFAOYSA-N 357.793 4.193 30 1 FIEF CN1CCC[C@@H](n2ccc3cc(/N=C(\N)c4cccs4)ccc32)CC1 140891578 FZWZUXKSQFUUDL-QGZVFWFLSA-N 352.507 4.397 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C/[C@@H]1O 169292875 XHPIEOZMYVAMEY-SQKIILRLSA-N 362.510 4.487 30 1 FIEF COC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 169345900 WYCPYCWVQCHFIJ-JLHYYAGUSA-N 363.413 4.396 30 1 FIEF Cc1[nH]nc2c1[C@H](c1ccc(-c3ccc(Cl)cc3)o1)[C@@H](C#N)C(=N)O2 169687912 MARQQILLJQRGSS-WBMJQRKESA-N 352.781 4.273 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1OC(C)=O 238765554 LAWSULYLFXHAJD-AJHHATNJSA-N 364.526 4.255 30 1 FIEF N#Cc1cccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12 586921169 DPRDXDUTVKAECT-UHFFFAOYSA-N 373.437 4.075 30 1 FIEF C[C@@H](c1ccc(N(C)C)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587197353 NRCZOSBYZUHKFX-NSHDSACASA-N 369.266 4.415 30 1 FIEF Cc1cc(C#Cc2nc3ccc(OC(F)(F)F)cc3[nH]2)ccc1[N+](=O)[O-] 587261851 JBHUBVNCKSIURV-UHFFFAOYSA-N 361.279 4.078 30 1 FIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(C#N)c3[nH]1)[C@H]1CC=C[C@@H]21 587277130 PLXTZCHQQJQIOA-SIFCLUCFSA-N 371.400 4.478 30 1 FIEF CCCn1c(C)cc([C@@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C 587389133 JEZYMJGRMAZLEV-OAQYLSRUSA-N 351.450 4.180 30 1 FIEF N#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587557900 PTPPRYMQQHRVIB-RXVVDRJESA-N 361.328 4.106 30 1 FIEF COc1ccc(-c2cnc3c(C#Cc4cccnc4)snc3c2)cc1OC 1857581583 XMKRMXXCWCKTSQ-UHFFFAOYSA-N 373.437 4.170 30 1 FIEF C#Cc1ccc(-n2c(/C=C/c3ccc(O)cc3)nc3ccccc3c2=O)cc1 1857611927 CHFXVSAORBLMPE-LFIBNONCSA-N 364.404 4.243 30 1 FIEF C=C1CC[C@H]2CCC3=C([C@H](CC(C)=C[C@@H](OC(C)=O)C1)NC3=O)C2(C)C 2356610297 XUQXKZLEWMASSE-LNLFQRSKSA-N 357.494 4.226 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@H](N4CC4)CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 263591148 FNKWWXZAIWNFFS-LMRPSFLQSA-N 355.522 4.018 30 3 FIEF COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 34853465 ZPFRCMRENKQUPJ-NXZHAISVSA-N 354.402 4.017 30 1 FIEF Clc1ccc(COc2ccccc2/C=N/O[C@H]2CN3CCC2CC3)cc1 95590566 PQTMAMLJHAUNTO-DUYDGHCJSA-N 370.880 4.364 30 1 FIEF Cc1c(-c2nc3c(Br)cc(C#N)cc3[nH]2)oc2c1[C@H](O)CCC2 586905089 GLWOLRPZPKUONJ-GFCCVEGCSA-N 372.222 4.135 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(C#N)ccc32)N1 587744429 ZWTYHKRPJLCOGH-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cccc1Cl 587893516 VYKWQESIBSFSSQ-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587967070 KPQNCKXKDVPUED-SREVYHEPSA-N 366.218 4.402 30 1 FIEF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)[C@H](O)[C@@H]2O[C@@]12C 2356649479 NMEGHQQRWKBPQO-ZYTTUEFQSA-N 360.494 4.117 30 1 FIEF COc1cccc(-c2oc3c(c2C#CC2(N)CCCCC2)[C@H](O)CCC3)c1 95568242 SWAIZXJNSFDBRF-LJQANCHMSA-N 365.473 4.338 30 3 FIEF CCN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1cccc(C(=O)O)c1 8654238 OIUGRIXNIFLTPJ-CMLHKUKGSA-N 352.415 4.009 30 1 FIEF Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(O)C2=O)c(C)c1 103181818 RXIKTFFVDJZAEL-UHFFFAOYSA-N 359.466 4.312 30 1 FIEF C=C([C@@H]1C(C)=CC(C)=C[C@]1(C)c1oc(OC)c(C)c(=O)c1C)[C@H](O)CC 139042145 GTLNAHAZTSIJAN-FGSXEWAUSA-N 358.478 4.372 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3cc(C#N)ccc32)N1 587743836 YCCOKBLWYPAKSZ-JEOXALJRSA-N 371.253 4.184 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cccnc2c1 587886078 AQICLNQJWADBNJ-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894346 GFUWLDBMDIYIOL-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF CC#CCCCCCCCc1nc2ccc(CN3CCOCC3)cc2[nH]1 587956888 LRSDVGHIJSKOSB-UHFFFAOYSA-N 353.510 4.302 30 1 FIEF Cc1nn(-c2cc(F)c(C#N)c(NCC3CC3)c2)c2c1C(=O)CC(C)(C)C2 621431187 BFGBGZJPCNZUKT-UHFFFAOYSA-N 366.440 4.169 30 1 FIEF C=CCOc1c(OC)cc2c(c1OC)O[C@H](c1ccc3c(c1)OCO3)[C@H]2C 13460283 UVDMRNDOXNATBL-SGTLLEGYSA-N 370.401 4.235 30 1 FIEF biogenic O=C(CCCCCN1C(=O)c2ccccc2Nc2ccc(Cl)cc21)NO 36475904 UIRFAHAEWJFHHC-UHFFFAOYSA-N 373.840 4.110 30 1 FIEF NC(N)=NCc1cccc2c(-c3ccc(Br)cc3)cccc12 95596360 RDIUPFJXRSBBGY-UHFFFAOYSA-N 354.251 4.043 30 1 FIEF Clc1cccc(CO/N=C2\c3ccccc3CC[C@H]2Cn2cncn2)c1 101716444 KUFGZSTZNNRFOO-DJUDNFEDSA-N 366.852 4.115 30 1 FIEF COc1c(O)c(OCC=C(C)C)cc(O)c1C(=O)/C=C/c1ccccc1 149616442 VXDMVJVNEWWRAI-MDZDMXLPSA-N 354.402 4.348 30 1 FIEF CC1=C[C@@]2(CC(C)(C)C1=O)N[C@@H](C)Cc1cc(Br)c(F)cc12 587822506 LBGKUQWUVCUQCQ-VOJFVSQTSA-N 366.274 4.263 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(Cl)c1 587897791 UWDYDLIUEWZJPK-UHFFFAOYSA-N 358.677 4.419 30 1 FIEF O=C1c2ccccc2C(=NOCc2ccc([N+](=O)[O-])cc2)c2ccccc21 58603433 ZVXRPHGKCNGQGM-UHFFFAOYSA-N 358.353 4.108 30 1 FIEF C(#CC1CC1)c1ccc(CN2CCC[C@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114332734 AIEDMXUFXQBODU-QHCPKHFHSA-N 370.500 4.401 30 1 FIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356719436 YMKLZOPPOGQOLH-VRRLNDPFSA-N 374.477 4.030 30 1 FIEF Cc1cc(=Nc2ccc(C#N)c(Br)c2)[nH]c(-c2ccccc2)n1 2382233393 PDCVFMKDWBUMNT-UHFFFAOYSA-N 365.234 4.252 30 1 FIEF CC(C)[C@H](C#N)[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959915 QPWCFUJLRFMGPD-RDJZCZTQSA-N 352.400 4.194 30 1 FIEF Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1 66166848 YMPDUVHKFVDQJI-FQEVSTJZSA-N 372.428 4.256 30 1 FIEF CC=Cc1cc(C=C(CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1 2356542012 RPAHYMJQVFKTRQ-UHFFFAOYSA-N 357.450 4.413 30 1 FIEF CCN(CC)CCN=C1c2ccccc2CCc2c1c1ccccc1n2C 2356876678 ZNKWUDNZNPRSAK-UHFFFAOYSA-N 359.517 4.456 30 1 FIEF CC1=C(O)C(=O)c2c(ccc3c2C=C[C@@](C)(CCCC(C)(C)O)O3)C1=O 5882693 OFIJEJBWMQKPPA-OAQYLSRUSA-N 356.418 4.003 30 1 FIEF biogenic C=C[C@](C)(O)CC[C@@]1(C)C2=C([C@H](O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 34409746 XKQBKQUOQCQQBX-MHMMHEKKSA-N 364.526 4.159 30 1 FIEF biogenic,in-vitro CC(C)(C)c1ccc(OC[C@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1 49068718 YFJUDGZIRPWFBS-LJQANCHMSA-N 350.418 4.260 30 1 FIEF N#Cc1ncccc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F 224552821 LEKYXPSIZMSKLR-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF Fc1cc(C(F)(F)F)ccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 587109368 NNCABMDWZWAQAO-UHFFFAOYSA-N 350.197 4.148 30 1 FIEF Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)o1 587733100 NPLXOLWVEJTNDL-QGHHPUGFSA-N 363.230 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](O)C(F)(F)F)cc1 587912077 AHRZYXWBOZTESV-KRWDZBQOSA-N 354.755 4.214 30 1 FIEF Cc1cnc(Cl)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc12 587230451 KIKUINFUHJZSOV-UHFFFAOYSA-N 374.835 4.466 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C#Cc2ccccc2)N1 587816304 WFJOTJBGCDHFAI-DJJJIMSYSA-N 358.254 4.389 30 1 FIEF Cc1cc(-c2n[nH]c3c2[C@H](c2cccc(O)c2)[C@@H](C#N)C(=N)O3)c(C)s1 169689721 KKUHRAHBVGWHEC-HUUCEWRRSA-N 364.430 4.102 30 1 FIEF COc1ccc2[nH]cc(CCNc3ncncc3-c3cccc(C#N)c3)c2c1 4264852 KHUILZNAQAMDOM-UHFFFAOYSA-N 369.428 4.160 30 1 FIEF CCS[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 45495136 XJBIHECARRHTCS-QGZVFWFLSA-N 360.475 4.487 30 1 FIEF C/C(=N/N/C(S)=N/C(c1ccccc1)c1ccccc1)c1ccccn1 59213978 TYRXGZULJNTVHY-JLPGSUDCSA-N 360.486 4.471 30 1 FIEF Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NC[C@H]3CCCO3)ccn2)c1 72185837 XRVBCGOPMVERQX-QGZVFWFLSA-N 369.465 4.210 30 1 FIEF O=C1/C(=N/Nc2cccc(F)c2)C(O)=Nc2c1ccc(Cl)c2Cl 96910623 MUZMHJBSOGNVPY-BKUYFWCQSA-N 352.152 4.385 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(Oc3ccccc3)c2)cc1 113411315 GJZFGFHIMVRFDP-GOSISDBHSA-N 370.452 4.341 30 1 FIEF O=C1Cc2c([nH]c3ccc(/C=C/C(=O)c4ccco4)cc23)-c2cccnc2N1 169349948 OELMRLPRRWIUIQ-SOFGYWHQSA-N 369.380 4.214 30 1 FIEF COc1cc2c3c(c1)O[C@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587424104 XICPGPXDAAMMIJ-DOXZYTNZSA-N 373.330 4.137 30 1 FIEF C#CCOc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587526623 YTRJCKQKKXORTE-NRFANRHFSA-N 362.425 4.293 30 1 FIEF N#Cc1ccc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568465 MBYMCLPSEZYILN-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF CCCOC[C@@H](N)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904367 JYQPQXFFRRWPSV-FQEVSTJZSA-N 357.881 4.045 30 1 FIEF O=[N+]([O-])c1cccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1 1772578016 VRPDKDVQKFIDSJ-UDWIEESQSA-N 354.797 4.327 30 1 FIEF CCCCCC=CC[C@@H]1O[C@H]1[C@@H](O)C=CCC=CCCCC(=O)OC 2356550140 PCSYHGQVLFQXBT-ZJOUEHCJSA-N 350.499 4.487 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@]2(C)C[C@H]1OC(C)=O 2356635709 HNXPBBAOFWTVNW-VTRMHMOVSA-N 364.526 4.159 30 1 FIEF CN(C)[C@H]1CCN(CCc2cc3cc(-c4ccc(C#N)cc4)ccc3o2)C1 22932452 ARDRZCADVURIHZ-NRFANRHFSA-N 359.473 4.150 30 1 FIEF CN(C(=O)C1=CC2c3ccccc3C1(C=O)c1ccccc12)C1CCCCC1 103228119 QFZQLWWKDBVCPX-UHFFFAOYSA-N 371.480 4.348 30 1 FIEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1C=Nc1ccc(O)cc1 299872440 SCKXXMPRDJDAED-UHFFFAOYSA-N 357.797 4.086 30 1 FIEF aggregator Cc1c(F)ccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891788 FMFFUGRPUNJEKV-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894309 YAWBVJVEALPMEG-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1Br 587900932 SLLTYLYRPBEBGT-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF CC1=CN2NC(=NC(=O)Nc3ccc(Cl)c(Cl)c3)S[C]2S1 2356817589 IRILJMYNGSYRPO-UHFFFAOYSA-N 360.271 4.490 30 1 FIEF C=CCN(C)CC[C@@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 53246852 TZBHZBWNMQYPPB-NRFANRHFSA-N 355.865 4.456 30 1 FIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 103995794 AFYWDIVBFJOVAM-AZZGVMCLSA-N 369.417 4.177 30 1 FIEF COC[C@@H](C)N/C(=N\O)c1ccc(Oc2cc(C)cc(C(C)C)c2)nc1 72184781 NFWYFUULSBPRQW-OAHLLOKOSA-N 357.454 4.066 30 1 FIEF O=C1/C(=N\NC(=S)Nc2ccccc2)c2ccccc2N1c1ccccc1 71317372 QFGBYLMEACJHAV-NMWGTECJSA-N 372.453 4.056 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccc(Cl)cc1 40408783 SDMKQOWHXHPBLL-LJQANCHMSA-N 353.805 4.106 30 1 FIEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1Cl)N=C(c1nccs1)N2 45349467 KYEGRLJMXNJXEM-HNNXBMFYSA-N 361.829 4.034 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(F)(F)C[C@@H]2C#N)N1 587722101 QSKZKJSRVUMEIM-RDGWCUKFSA-N 373.216 4.277 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccsc2)N1 587852816 JHZQFISOEUAAAI-HWPZZCPQSA-N 365.271 4.341 30 1 FIEF CC(=O)[C@@H]1[C@H](N2CC2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857622918 AJTIMAJVSIBUNA-WDVPHTIESA-N 355.522 4.018 30 1 FIEF N#Cc1cc(-c2ccnc(Nc3cccc(F)c3)n2)ccc1N1CCCC1 113829357 DEBNXBWEJBHDFV-UHFFFAOYSA-N 359.408 4.498 30 1 FIEF CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(C[C@@H]2OC2(C)C)c1O 13434910 PRFYQPIRUTZKDO-DOMZBBRYSA-N 362.466 4.261 30 1 FIEF biogenic C=CCN(Cc1ccc(N(CC)CC)cc1)S(=O)(=O)c1ccc(C)cc1 95588165 WCIURNCHFIBBPS-UHFFFAOYSA-N 372.534 4.218 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)ccc2F)N1 587721976 XHCOUSWUVRXRIS-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(Br)s1 587919034 PMMOJWGCDWZDAD-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF N#Cc1ccc(-c2nc3c(Br)cnc(Cl)c3[nH]2)cc1F 587143616 BAYYFYJDESISPB-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)c(N)c1 587903969 XDXVFQGOAHJCID-UHFFFAOYSA-N 357.837 4.286 30 1 FIEF COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c3c2OC(C)(C)C=C3)cc1 13398291 VETSXWXDHHAXNB-JXMROGBWSA-N 366.413 4.490 30 1 FIEF biogenic,in-vitro CCCCCSCc1ccccc1C#CCC[C@H]1OC(O)=C(O)C1=O 100911706 AWVPVGUBFLPMLO-QGZVFWFLSA-N 360.475 4.495 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2ccccc2F)N1 587727279 NGRVXKSTIJXMKS-QGHHPUGFSA-N 363.205 4.029 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(I)c1 587917357 HWXXDEMLEUYKDC-UHFFFAOYSA-N 368.601 4.353 30 1 FIEF CC(C)c1nn(C)c2c1[C@@](c1ccccc1)([C@@H](C#N)c1ccccc1)NCC2 962917081 KTGJTXQLMAPHRD-GBXCKJPGSA-N 370.500 4.240 30 1 FIEF COCC(=CC(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356392848 RBRBCQOZLYVCRZ-NQSCKRDGSA-N 362.510 4.490 30 1 FIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@@]2(C)C=O)[C@H]1CCC(C)=CCO 2356486170 HYYRFYLAIKNXSR-CUUWFGFTSA-N 362.510 4.225 30 1 FIEF CCCCCCCCN1N=N[C@@H]2[C@H]1[C@H]1C[C@H]2N(C(=O)OC(C)(C)C)O1 2356740704 FHSVQRUYSFZORQ-LVQVYYBASA-N 352.479 4.090 30 1 FIEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)oc(=O)c1c2cc4c(cc2oc31)OCO4 14721486 KKHJPBHZHXWSPP-ZDUSSCGKSA-N 362.337 4.301 30 1 FIEF biogenic COc1ccc(-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)cc1 20094456 GGQBKZDFRWSWEH-UHFFFAOYSA-N 358.426 4.234 30 1 FIEF O=C(/C=C/c1ccc(/C=C(/CNC2CC2)c2cccc(Cl)c2)cc1)NO 59284370 TUUNUUYYROKJEV-SAYABCIWSA-N 368.864 4.151 30 1 FIEF COc1cccc2c1C(=O)c1c(OC)cc(/C=N/c3ccccc3)cc1C2=O 95587031 LHORNPFIBGFHDB-ZMOGYAJESA-N 371.392 4.230 30 1 FIEF C=C1/C(=C/C=C2\CCC[C@]3(C)[C@@H]2CC[C@H]3[C@@H](C)CC=O)C[C@@H](O)C[C@H]1O 95626186 AOVGFTJYESGAEA-ZSCXDZJGSA-N 358.522 4.353 30 1 FIEF in-man Cc1cc(C)c(Nc2cc(Nc3ccc(C#N)cc3)nc3ncnn23)c(C)c1 207628073 JSHHJYXDNJCLHA-UHFFFAOYSA-N 369.432 4.408 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(OC(C)C)c1 587904621 RYXYRDGNPATWRS-UHFFFAOYSA-N 358.821 4.322 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)c(C(F)(F)F)c1 587914002 SDGSYXBWSMMFGZ-UHFFFAOYSA-N 370.714 4.258 30 1 FIEF O=C1SC(SCc2ccccc2)=NC1=Cc1ccc2c(c1)OCO2 1857599698 NAWUYNCBKDPGRE-UHFFFAOYSA-N 355.440 4.319 30 1 FIEF C=C1C[C@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@H]1CC=CCCCC(=O)O 2356589238 VKEJXDXJUFQESA-HAGHYFMRSA-N 350.499 4.238 30 1 FIEF C#CCCCCCCCCCCC[C@H](O)C[C@H](COC(C)=O)OC(C)=O 2356648597 JAAHRCLWYKMKQQ-LEWJYISDSA-N 368.514 4.157 30 1 FIEF C=C(C)[C@@H]1O[C@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 2356718645 BLJNAQWNZHOUNA-PXNSSMCTSA-N 368.385 4.188 30 1 FIEF N#Cc1c(O)nc2c(c1-c1ccccc1)CCCc1ccc([N+](=O)[O-])cc1-2 1661844 SHRPQGUJIHOZSZ-UHFFFAOYSA-N 357.369 4.390 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 58577454 XVGLAYGZARFXSO-BFHSQNTPSA-N 373.493 4.206 30 1 FIEF N/C(=N\C(=O)c1cccc(Cl)c1Cl)NCCCCc1ccccc1 26939953 QJPNEKGCTCGWHZ-UHFFFAOYSA-N 364.276 4.061 30 1 FIEF C=C1CC([C@@]2(CCCCC3OCCO3)CC(=O)c3cc(C)cc(N)c3O2)C1 587411752 KAFUPATXDVOWMZ-JOCHJYFZSA-N 371.477 4.181 30 1 FIEF Fc1cnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090511 WMHBTWFAKWIUBC-UHFFFAOYSA-N 355.135 4.022 30 1 FIEF CC(=O)O[C@H]1C=C(C(C)C)/C=C/[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O[C@@]12C 1772603116 HVKLCFQGBOCFBB-VRJAIWPESA-N 362.510 4.486 30 1 FIEF COc1ccccc1Cc1ccc([C@@H]2C=C[C@]3(CC(=O)C=C3C)C(=O)C2)o1 1864986 PFELQEDNUCWLOJ-UZUQRXQVSA-N 362.425 4.397 30 1 FIEF CCCCC/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)NCCO 27646049 TYRRSRADDAROSO-XXHBABOJSA-N 363.542 4.452 30 1 FIEF endogenous,in-man CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H]1CCC(=O)O1 2356594059 HSBZTFDKHKMFDC-XMSQKQJNSA-N 372.461 4.142 30 1 FIEF CCOc1cccc(OCC)c1C(=O)/C=C/c1ccc(OC)cc1OC 84758914 QZAIAGPTUPUYSO-ACCUITESSA-N 356.418 4.397 30 1 FIEF N#CCC[C@H]1CC[C@]2(CCCN(Cc3ccc(Br)cc3)C2)O1 96018816 IQBSXBSSKLPZNJ-ROUUACIJSA-N 363.299 4.266 30 3 FIEF Cc1cccc(-c2[nH]c(SCc3cccc(F)c3F)nc(=O)c2C#N)c1 147246051 PKCBWQGKMWSQOP-UHFFFAOYSA-N 369.396 4.188 30 1 FIEF COc1cc(OC)c2c(c1)O/C(=C\c1ccc(C(F)(F)F)cc1)C2=O 53295660 APNUZJJVAPWTTI-CHHVJCJISA-N 350.292 4.339 30 1 FIEF N#Cc1ccc2c(C(=O)c3cc([N+](=O)[O-])ccc3Br)coc2c1 587279202 OYBRJVSINPTNRG-UHFFFAOYSA-N 371.146 4.206 30 1 FIEF C#Cc1ccc(F)c([C@H]2c3ccsc3CCN2Cc2cccn2C)c1 962402053 YWXOBKSIZZJVBS-OAQYLSRUSA-N 350.462 4.355 30 1 FIEF C=C1CC[C@@H]2C(=O)O[C@@H](c3ccoc3)C[C@]2(C)CC=CC=C1C(=O)OC 2356484917 LXCZVMFGPWLGIO-OPYAIIAOSA-N 356.418 4.286 30 1 FIEF CC1=C[C@H]2CCC3=C(O)[C@H](C)[C@@H](OC3=O)C(C)=CCC=CC(=O)C2=C1O 2356527541 DYZFANQRHBSDBT-MNVSYLFESA-N 356.418 4.004 30 1 FIEF CCCCc1cc2cc([C@H](C)N(O)C(=O)CCCC(=O)OC)ccc2o1 13738969 NUHRVUGGYSDMGT-AWEZNQCLSA-N 361.438 4.398 30 1 FIEF CC(C)[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40861676 PIWONMOUARYCEN-FQEVSTJZSA-N 358.459 4.042 30 1 FIEF COc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCCC(C)=O 103086519 DMSQHIJLAFYSCV-IEUWFWLSSA-N 374.477 4.138 30 1 FIEF COc1ccccc1[C@@H]1C2=C(CCCC2=O)Oc2c1c(=O)oc1ccccc21 103214741 RTFCQYVTEJLEFX-LJQANCHMSA-N 374.392 4.333 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1N 205663719 IUIOXMRMRADSKI-VMPITWQZSA-N 365.429 4.366 30 1 FIEF C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C4CCOCC4)c23)c1 218982385 VQHJDOQOJLSROF-UHFFFAOYSA-N 362.433 4.034 30 1 FIEF COc1ccc(S[C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1 473095038 WZMYJVIMQIZTLA-HXUWFJFHSA-N 366.438 4.141 30 1 FIEF C#CCC1(c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)CCCCC1 586877785 PHLMEVLQIYJCCX-UHFFFAOYSA-N 362.227 4.459 30 1 FIEF C#Cc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601178 FNCXKDFLVDBBLR-OFNKIYASSA-N 356.377 4.251 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)s2)N1 587847623 LUBPRNPCQQLZJN-AYVTZFPOSA-N 351.244 4.145 30 1 FIEF Cc1cc(F)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893892 JBWFJEQOBKWQFC-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCC2)cc1 587905749 HEVHJGYJUCFCLT-UHFFFAOYSA-N 353.849 4.421 30 1 FIEF CC1(C)CC(Nc2ccccc2C#N)=C[C@]2(C1)NCCc1ccc(O)cc12 963352506 LWDJOZKXDZUWEB-HSZRJFAPSA-N 359.473 4.421 30 1 FIEF O=C(O)c1ccccc1NN=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1 2356853217 JVSDBLKOIVADKI-UHFFFAOYSA-N 361.357 4.158 30 1 FIEF COCC(=CC(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C 2356392849 RBRBCQOZLYVCRZ-PIPMEXSNSA-N 362.510 4.490 30 1 FIEF C=CCN1C(=O)[C@@]2(O[C@@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 195449566 RUTZFVNVRSJPBL-CFZJUORYSA-N 374.278 4.322 30 1 FIEF Cc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1C#N 587187160 CLFIBGRGXJSPKZ-UHFFFAOYSA-N 352.266 4.459 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCC#N)(c2cccnc2)N1 587776866 YRAJFVRSBYIEKF-XIKOKIGWSA-N 374.257 4.065 30 1 FIEF C[C@@H]1C[C@@H]1[C@@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952968 IVOGPCNEDFDEMH-ACWOFJMJSA-N 364.411 4.122 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OC 14557876 NPDBZFZFFJSOFA-VMPITWQZSA-N 366.413 4.490 30 1 FIEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 40877075 BXDUFJTUFYKLFW-FQEVSTJZSA-N 366.417 4.148 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(C)C)cc1 101726703 SDJUOIRLMNUNEV-AZZGVMCLSA-N 354.450 4.124 30 1 FIEF CC[C@H](Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1)C(=O)OC 169345899 IBRDSEDTWHBDDM-BGVYSJOJSA-N 363.413 4.394 30 1 FIEF C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(-c4cncs4)c23)c1 261142158 NHPRXSXXOAKKKT-UHFFFAOYSA-N 361.430 4.263 30 1 FIEF O=[N+]([O-])c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586910118 LVNNCHWBYSERLM-FQEVSTJZSA-N 371.437 4.121 30 1 FIEF CCCCCCCCCCCCCC[C@@H](N)C(=O)N(O)CC[N+](C)(C)C 64573166 GNCQKWDLAZKFAV-HXUWFJFHSA-N 372.618 4.329 30 1 FIEF O=C1c2ccc(C#Cc3ccc(Cl)cc3)nc2CCN1C1CCCCC1 71341623 PRJVXFRTVSKMMY-UHFFFAOYSA-N 364.876 4.466 30 1 FIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)c(C)nc2[nH]1 587067027 KVGQMKDPNFNDEU-UHFFFAOYSA-N 360.642 4.390 30 1 FIEF Clc1cncc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911400 XOZCWLBZOFRGCB-SFHVURJKSA-N 361.873 4.261 30 1 FIEF N#C[C@@H]1C(=N)S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccncc1 17478501 HBCHQHCWUGFJKW-FZZURCJCSA-N 365.502 4.183 30 1 FIEF CCCCCCCCc1ccc(CO[C@H]2C[C@H](CO)N(C(C)=O)C2)cc1 1857566740 BRKAUTKLTDJUKD-YADHBBJMSA-N 361.526 4.088 30 1 FIEF C=C(CC)[C@H](C)C[C@@H]1C[C@H](C)C[C@H](C)C(=O)C[C@H](O)/C(C)=C/C(=O)O1 13358591 RNCFACHXZBAPGG-JFVBABOESA-N 350.499 4.223 30 1 FIEF C=C1[C@H](C)CCC[C@]1(C)CC[C@]1(C)C=CC2=C(O1)C(=O)C=C(OC)C2=O 86036656 VGWPPUHIRZBYJE-ZLUZWTFRSA-N 356.462 4.430 30 1 FIEF biogenic CCOc1ccccc1[C@H]1c2c(-c3ccccc3)noc2N=C(N)[C@@H]1C#N 169687654 GDJKGAANWXYGGG-NVXWUHKLSA-N 358.401 4.014 30 1 FIEF CCc1cccc2c([C@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12 587396433 KUUXHQJHPLZYNE-QFIPXVFZSA-N 359.429 4.395 30 1 FIEF C#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587558393 RQZBZFCTPACWDA-DENIHFKCSA-N 360.340 4.216 30 1 FIEF C[C@H](C#N)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884982 SWBVDLUTDCGDIQ-CQSZACIVSA-N 371.267 4.331 30 1 FIEF COC(=O)c1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2n1 587908683 GLAUPASKYJGTPM-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF O=C(CCCCCCc1cnc(-c2ccc(OC(F)(F)F)cc2)o1)NO 13554053 JCUHJOPZDLCANH-UHFFFAOYSA-N 372.343 4.239 30 1 FIEF CC(C)N1C(=O)CC(C)(C)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21 26404440 ITBZJOLQGJHZTG-UHFFFAOYSA-N 361.441 4.207 30 1 FIEF CN(C)CCN=C1c2ccccc2[C@@H]2[C@@H](c3ccccc31)C2(Cl)Cl 27086883 YSANUYQSQGBNTG-QZTJIDSGSA-N 359.300 4.454 30 1 FIEF C#CCCCCCCCCCCC[C@@H](C[C@H](O)COC(C)=O)OC(C)=O 31169967 BCTGQAPLEVXRBK-SFTDATJTSA-N 368.514 4.157 30 1 FIEF biogenic C=C(C)[C@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C3O 38930937 TZUMPSGMPXZTHQ-MKHVTQRSSA-N 358.478 4.200 30 1 FIEF CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1OC 73163204 HVEUUFUAGYKGGX-UHFFFAOYSA-N 350.503 4.186 30 1 FIEF C=CCN1C(=O)[C@@]2(O[C@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 195449560 RUTZFVNVRSJPBL-TVZGQMOCSA-N 374.278 4.322 30 1 FIEF CCO/C=C(\C(C)=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586993211 UXGLREBNLQJUAB-LFIBNONCSA-N 359.381 4.118 30 1 FIEF Cc1ccccc1[C@@]1(C#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732727 MJPHEQOVXAMCPH-KZULUSFZSA-N 359.242 4.198 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](N)Cc2ccccn2)cc1 587905809 IVSNDRCERNGMPH-OAQYLSRUSA-N 362.860 4.386 30 1 FIEF C#CCOc1cccc(-c2nc(C(=O)OC)cc3c2[nH]c2ccccc23)c1 1857765360 UTSUSKQVYBCFJC-UHFFFAOYSA-N 356.381 4.182 30 1 FIEF CC(=O)OC[C@]1(O)CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@H]1C 2356540188 OXJCRLPBDYVRRB-AFSNDHJISA-N 360.494 4.001 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@@H](C(=O)OC)C[C@H]1C3 2356581978 RTKBAHIMJWIYMY-PLWXZJPMSA-N 360.494 4.439 30 1 FIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 19867247 QLCYSVYRXFUBPX-FBKQIBBUSA-N 354.450 4.479 30 1 FIEF N#Cc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 29043363 TZDOGRLWMMRMCR-UHFFFAOYSA-N 365.780 4.218 30 1 FIEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3cccc(Cl)c3)cc2)S1 29490053 BERCBFMROYGLHD-RCMYXZNBSA-N 371.845 4.130 30 1 FIEF COC(=O)[C@@H]1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C 101570344 ACBQKYZKHXCMSW-YPKZHZFPSA-N 351.402 4.142 30 1 FIEF C=CCc1cc(OC)c(O[C@@H](C)Cc2ccc(O)c(OC)c2)c(OC)c1 165858219 ASBSHOMCYZRGRD-AWEZNQCLSA-N 358.434 4.157 30 1 FIEF C#CCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598797 YMIAPKNKUCEHBL-NZQKXSOJSA-N 372.376 4.107 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC)c1OC(C)C 587899397 CKMVXYMAYWNNGD-UHFFFAOYSA-N 358.821 4.357 30 1 FIEF CN1CCc2c(Br)cccc2[C@@]12CCCc1ccc(C#N)cc12 963289688 QPTNFMLHRFFKQM-HXUWFJFHSA-N 367.290 4.389 30 1 FIEF N#CCOc1cccc(-c2cccc([C@H](CC(=O)O)c3nccs3)c2)c1 1772628527 BBNVKAZXCJTTOG-SFHVURJKSA-N 364.426 4.319 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H](C(C)=CC=CC(C)(C)O)CC[C@@]12C 2356601082 IHIQGDFNEWQSEQ-SFGIZBKVSA-N 362.510 4.175 30 1 FIEF N#Cc1c(N2CCOCC2)sc(-c2cc[nH]n2)c1-c1ccc(Cl)cc1 84596325 FYOGYDKDXLXLSG-UHFFFAOYSA-N 370.865 4.167 30 1 FIEF CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)c(O)c1 238764536 CRACZEWZVMAQMN-QPJJXVBHSA-N 352.386 4.362 30 1 FIEF CC1(C)Cc2c(nc3ccc(O)c4c3c2-c2ccccc2C4=O)[C@@H](C=O)C1 586990738 GFGIVQIDQCPFNG-GFCCVEGCSA-N 357.409 4.407 30 1 FIEF C#Cc1cccc(N=c2nc[nH]c3sc(-c4ccc([N+](=O)[O-])cc4)cc23)c1 1857772132 SPGBUIIPDKDGSI-UHFFFAOYSA-N 372.409 4.413 30 1 FIEF CC(=O)OC[C@]1(O)C[C@H](C(C)=CCC=C(C)C)C[C@@H]1[C@H]1C(=O)C=C[C@H]1C 2356468349 YECAYGFCZGTSLB-QYWQTSRKSA-N 360.494 4.001 30 1 FIEF CCCCCC=CC[C@@H]1O[C@H]1[C@H](O)C=CCC=CCCCC(=O)OC 2356550124 PCSYHGQVLFQXBT-DYXWJJEUSA-N 350.499 4.487 30 1 FIEF C[C@@]1(Oc2ccc(CC#N)cc2)CCN(Cc2ccccc2OC(F)F)C1 61903042 AXCFDTMHWHGDOU-OAQYLSRUSA-N 372.415 4.397 30 3 FIEF CC[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 13839756 FPGLCPXACSEGED-BIENJYKASA-N 358.388 4.139 30 1 FIEF N#Cc1ccc(N(CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1 28131224 TXBOMEWXQSGBPW-UHFFFAOYSA-N 361.858 4.292 30 1 FIEF O=C(Nc1cccc(C(F)(F)F)c1)C(F)(C(F)(F)F)C(F)(F)F 68575026 QEXXMNPWYLYFQJ-UHFFFAOYSA-N 357.147 4.477 30 1 FIEF biogenic Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2Cl)n[nH]1 71316518 DWBXDMFMVZHVSB-JTQLQIEISA-N 371.807 4.089 30 1 FIEF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@H]4[C@H]3CC[C@@]21C 84400790 OPADDDNEXIUOCI-FKFJQUHPSA-N 372.505 4.265 30 1 FIEF N#C[C@H](c1ccnc(NCc2ccccc2)n1)c1nc2ccccc2s1 136340861 JBOHGFWMTSRPMY-OAHLLOKOSA-N 357.442 4.354 30 1 FIEF N#Cc1cc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2cc1C#N 587017325 JIQRUUFTZOAZIA-UHFFFAOYSA-N 362.805 4.145 30 1 FIEF Cc1cc(Cl)ccc1OCCCc1nc2cc(Cl)nc(C#N)c2[nH]1 587066360 MAOPJDYLWBZSFN-UHFFFAOYSA-N 361.232 4.456 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c(O)c2[nH]1 587190341 HWEDOUJDDSSPIU-VIFPVBQESA-N 358.195 4.043 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(C#N)c2)N1 587727156 ATGCIMDPEPXUAW-HUTHGQBESA-N 363.205 4.223 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C#N)c2ccccc2)N1 587735270 VIRAKKOKTKWKAJ-PSZVPEGOSA-N 359.242 4.471 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C)c1N 587899939 JYQNCNWMRCJCSX-UHFFFAOYSA-N 350.643 4.402 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccnc2ccc(Br)nc12 587913416 UEWMHZCGEKQZFB-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(Cc2c[nH]c(=N)s2)c1 587920437 FHHOVBDJLROUKP-UHFFFAOYSA-N 354.862 4.208 30 1 FIEF O=C(CCCCCN1C(=O)c2ccccc2Oc2ccc(Cl)cc21)NO 36475279 FQMUKTGPQQTFFB-UHFFFAOYSA-N 374.824 4.158 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2C#N)N1 587726486 JBSUBQNEDJGUDM-HUTHGQBESA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)(C)C)c(F)c1 587916892 XRSZZQMZVNUYHA-UHFFFAOYSA-N 359.828 4.416 30 1 FIEF CCCCC#Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962926565 XIORFOCMDKSLNV-FPOVZHCZSA-N 351.421 4.056 30 1 FIEF O=C(NO)c1ccc(CN2c3ccccc3C[C@@H]3CCCCC[C@H]32)cc1 1857614823 FGMWOTOTJBZLHH-AZUAARDMSA-N 350.462 4.317 30 1 FIEF CCOc1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN23)[C@@H]45)cc1 1911571533 ITRMGNAZZLURON-XUBYCDFISA-N 367.537 4.474 30 1 FIEF N#C[C@@H]1c2ccccc2-n2nncc2CN1Cc1cc(Cl)cc(Cl)c1 61942535 ZZBKABWEWZZHKK-GOSISDBHSA-N 370.243 4.155 30 3 FIEF COc1cc([C@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)ccc1O 104002996 VFGHVZCALUETPX-IBGZPJMESA-N 373.408 4.277 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1OC 587899308 BBJBWXABLDECLN-UHFFFAOYSA-N 365.212 4.197 30 1 FIEF C=CCc1cc([C@H]2N[C@@H](C)Cc3c(OC)ccc(OC)c32)ccc1OCC 963636413 QSHWGFSSTNMEII-NPMXOYFQSA-N 367.489 4.455 30 1 FIEF CC(C)NC(=O)c1ccc(-c2cnc(N)c(-c3ccc(C#N)cc3)c2)cc1 1857603624 YUVLZPSSXDFUHH-UHFFFAOYSA-N 356.429 4.008 30 1 FIEF C=CC[C@@H]1NCCC2=C1[C@H](S(=O)(=O)c1ccc(C)cc1)c1ccccc12 1860452 VNCRYOJGFHUMDP-RBBKRZOGSA-N 365.498 4.215 30 1 FIEF O/N=C(\NCc1cc(F)cc(F)c1)c1ccc(Oc2cccc(F)c2)nc1 72181834 QBNTTWZMMPJWPD-UHFFFAOYSA-N 373.334 4.217 30 1 FIEF C=CCn1c(-c2ccccc2)cs/c1=N\N=C\c1ccc([N+](=O)[O-])s1 169338307 CKTKQBJWDOJCQM-ONMBGNKZSA-N 370.459 4.307 30 1 FIEF C[C@H](C#N)[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572241 UNDSNFXBZRXKGJ-GQNMWPQZSA-N 351.402 4.298 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)s2)N1 587845726 FNBLEXIXTOWONT-ABKXIKBNSA-N 365.271 4.319 30 1 FIEF CCOC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916156 DNGUNUYZYJJXJX-FLIBITNWSA-N 358.796 4.464 30 1 FIEF C[C@@]1(c2ccncc2N)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198867 WWTHIYBYUSMKCR-PKTZIBPZSA-N 354.457 4.050 30 1 FIEF COc1ccc(OC)c2nc(Cl)c(/C=[N+](\[O-])Cc3ccccc3)cc12 1857553415 VLCGHWONBWMTCZ-UUYOSTAYSA-N 356.809 4.035 30 1 FIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C 2356706367 CTXGUGSLVSMAHY-XLPQUCNSSA-N 362.485 4.032 30 1 FIEF C=C1Cc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21 1631522 FUYPJTCITNJHCZ-UHFFFAOYSA-N 356.443 4.031 30 1 FIEF CC[C@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O 29203874 VBZDOTWQJMEDRX-ZBFHGGJFSA-N 357.759 4.258 30 1 FIEF COc1cc(/C=C/C(=O)c2cccc(NC(=O)c3ccco3)c2)ccc1O 28137633 SSCZFNZTTHMBPH-VQHVLOKHSA-N 363.369 4.142 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 253635008 XGXAKUFMJVZCRR-LOUFFNHNSA-N 352.474 4.226 30 1 FIEF Cn1c2ccccc2n2c3ccccc3c(=NCc3ccco3)c(C#N)c12 377841315 MNORSAAYUUXCOJ-UHFFFAOYSA-N 352.397 4.150 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587603619 ODGRAZMNCTTWQF-URXFXBBRSA-N 368.388 4.177 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21N[C@@H](C)Cc2cc(Br)c(F)cc21 587816700 BQDGYATVQHXBRA-YUNKPMOVSA-N 370.265 4.294 30 1 FIEF CCOC(=O)Cc1c[nH]c2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907922 XBULVRUARXDPMA-UHFFFAOYSA-N 367.832 4.335 30 1 FIEF CCNCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12 1772628950 PNFYEFDDDPJGPO-UHFFFAOYSA-N 355.445 4.048 30 1 FIEF N#Cc1c2c3ccc(Sc4ccc(N)cc4)c4cccc(c-2nc1=O)c43 66075056 FNSJVQXUTIKAPS-UHFFFAOYSA-N 353.406 4.334 30 1 FIEF C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N[C@H](C#N)c1ccc(F)cc1 142435616 AOAMTGMFLQPFOF-MEBBXXQBSA-N 367.207 4.281 30 1 FIEF O=C1CS/C(=N\N=C/C=C/C=C/c2cccs2)N1c1ccccc1 169338293 JYQAQZBOGMSALB-BAIGWQNMSA-N 353.472 4.439 30 1 FIEF N#CC[C@]1(c2ccoc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338624 QRFOUCHRWRJANE-PZJWPPBQSA-N 363.344 4.292 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)/C=C(/C)N(C)C)cc1 587905335 QWDNZSVAIYVBCC-SQFISAMPSA-N 353.849 4.397 30 1 FIEF COc1ccc(Oc2ncc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587907938 IOONLNCEKLUOFM-UHFFFAOYSA-N 366.804 4.339 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)C(F)(F)F)cc1 587912896 QOZBWGDNEKCORI-UHFFFAOYSA-N 352.739 4.422 30 1 FIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]13 96888379 KTASKRCJBXZGMH-MUCLATEESA-N 371.565 4.103 30 1 FIEF N#CC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572572 WAQOHINVJRSHHY-KNQAVFIVSA-N 357.365 4.163 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(F)ncc(Br)c1C 587917410 IIVVNXQFNVVOJU-UHFFFAOYSA-N 354.606 4.353 30 1 FIEF CC[C@@H](C)[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857549394 XXHAOEBDJOPGRH-BFUOFWGJSA-N 352.478 4.480 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(O2)C(C)=CC[C@H]2C(C)(C)CCC[C@@]23C)C1=O 2356564003 QPRNTNCJNLAVDW-HSQYWUDLSA-N 356.462 4.264 30 1 FIEF C=C1CC[C@H]2[C@](C(=O)OC)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCc1ccoc1 2356620505 VBECWEPKNVSRNI-KKXYHZGYSA-N 374.477 4.317 30 1 FIEF CCC=CC[C@H]1C(=O)C=C[C@@]1(CCCCCCCC(=O)O)OC(C)=O 2356710954 ASFSFFDVAZBZON-FXAWDEMLSA-N 350.455 4.215 30 1 FIEF O=C(c1cccc(F)c1)N1[C@H]2C=C[C@H](C2)C1(C(F)(F)F)C(F)(F)F 3672018 AAUCBLGUBWYLGP-KOLCDFICSA-N 353.237 4.090 30 1 FIEF N/C(S)=N/N=C(\COc1ccccc1)c1ccc(Cl)c(Cl)c1 28353057 FIJYOQYJGIYCIK-XMHGGMMESA-N 354.262 4.021 30 1 FIEF C=CCNC(=O)[C@H](CCCCC)N(C(=O)c1cccnc1)C1CCCCC1 28952964 NKRZVXQXFAJLCX-FQEVSTJZSA-N 371.525 4.108 30 1 FIEF CCCCC(=O)C1=CC[C@@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]3C1 101804044 QJFONOJGWJDDEN-MQSCRBSSSA-N 353.506 4.289 30 1 FIEF COc1cccc([C@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)c1 103213389 DOWQFJXUOVGPJP-IBGZPJMESA-N 374.392 4.333 30 1 FIEF CC1(C)[C@H]2CC[C@@]1(C)C(O)=C2/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169365706 IXAHOLYBTZTTCP-YTVTYUGZSA-N 360.370 4.169 30 1 FIEF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12 261094240 FBRSRKWFLZVSLF-JGPCKTIRSA-N 366.501 4.472 30 1 FIEF CC1=C2[C@H]3OC(=O)[C@@H](CSC4CCCCC4)[C@@H]3CC[C@@]2(C)C=CC1=O 473113680 JXQQRDKTYIECJQ-UGJIMAENSA-N 360.519 4.466 30 1 FIEF N#Cc1cc2nc(-c3ccccc3/C=C/C(=O)O)[nH]c2cc1C(F)(F)F 586881565 XKVAMJGFZVQDSC-AATRIKPKSA-N 357.291 4.218 30 1 FIEF N#CC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338853 OMZSNYJMVPRHIE-IRLDBZIGSA-N 374.371 4.094 30 1 FIEF N#Cc1c(N)sc2c1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536651 YNYUHVZLSLBEHJ-NRFANRHFSA-N 364.470 4.278 30 1 FIEF N#CCCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883049 UDSWWRDZUYSKJI-UHFFFAOYSA-N 371.267 4.160 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1Br 587900795 SCNCKZKMAFCTGW-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF Cc1nc(C)c(/C=C2\CN(C)C/C(=C\c3ccccc3Cl)C2=O)nc1C 1772600290 WYPVVAUYGYBECE-BEQMOXJMSA-N 367.880 4.037 30 1 FIEF N#Cc1ccc(COc2ccc(CNc3cccc(C(=O)O)c3)cc2)cc1 1857543941 SSUOTKWQCNFAMB-UHFFFAOYSA-N 358.397 4.448 30 1 FIEF CC1=NN(c2ccc(Cl)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1ccccc1 1857572347 PXSIFCJUXFYFTJ-NRFANRHFSA-N 362.816 4.271 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@H](CNC)C1)[C@@H](N)C=O 2356367629 GIYAHDCKVSHGMU-XWPJGOOSSA-N 372.597 4.173 30 1 FIEF CC(C)c1csc(-c2nnc(S)n2/N=C/c2ccccc2Cl)n1 49089916 JMNAARGDAXLBRB-REZTVBANSA-N 363.899 4.349 30 1 FIEF CC(C)(C)c1ccc([C@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1 72114839 BDTLNKPYNNCQEK-FQEVSTJZSA-N 358.445 4.471 30 1 FIEF CCc1nccc(-c2ccc(C(C)(C)C#N)cc2)c1C#Cc1ccc(N)nc1 114413803 ZBEZHJQPBNCKCM-UHFFFAOYSA-N 366.468 4.489 30 1 FIEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3[nH]ccc3c2)cc1O 146777526 NRRKGMDZQRVICR-YPCIICBESA-N 361.397 4.137 30 1 FIEF N#Cc1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587183158 BEZSJFCCCRDRDP-FNORWQNLSA-N 371.181 4.210 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(C)(C)C[C@H]2C=O)N1 587824872 ZMZHLCFNYJAQJU-YNKQFZHNSA-N 368.290 4.343 30 1 FIEF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(C#N)cc1 587862342 KWZGOUIXVSCAJT-UHFFFAOYSA-N 371.318 4.138 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sc(C=O)cc1Br 587919088 ROQIAOIHJFCXPD-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)C(C(C)=O)=CC[C@@H]32)C1 2356309737 JAZBMNIJZWDVQJ-LXGZACKSSA-N 372.505 4.265 30 1 FIEF CN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12 3805713 KVKYGVOAHGNAKZ-QGZVFWFLSA-N 355.445 4.015 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NC2CCC(C)CC2)cc1 72183930 VZPDTFVPTVBPQQ-UHFFFAOYSA-N 369.465 4.495 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569898 SBOLQVORSPPFTL-KNQAVFIVSA-N 360.340 4.216 30 1 FIEF C[C@@]1(C#Cc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602084 ISERSRMMJXZWAN-OFNKIYASSA-N 356.377 4.164 30 1 FIEF Cc1ccccc1[C@@]1(C#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587729035 BRSNWZZKHQOFSL-KZULUSFZSA-N 359.242 4.198 30 1 FIEF Cc1cc(F)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893721 AJQSXGXTDXYRNL-UHFFFAOYSA-N 364.247 4.460 30 1 FIEF COc1cc2c(cc1OC)[C@H]([C@@H](C#N)c1ccc(C)cc1)N(C)[C@@H](C)C2 962642715 ZPUREMINOJQING-WQFQCULDSA-N 350.462 4.237 30 1 FIEF C=CCOc1cc2c(cc1OC)[C@@H](C)[C@H](c1cc(OC)c3c(c1)OCO3)O2 2356658619 YMSMXICTYNQJKX-MPBGBICISA-N 370.401 4.235 30 1 FIEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@]2(O)[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]12 2356792545 JVQYORPVMANNJV-VNRSTOLVSA-N 374.521 4.201 30 1 FIEF CCO[C@@H]1C[C@]2(CC[C@]3(O2)C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C)CO1 2356396871 YBRFRBTUTKONGW-UMBQZNGKSA-N 362.510 4.419 30 1 FIEF C=CCc1cc(Cn2c(CC)nc3c(C)cc(C)nc32)cc([N+](=O)[O-])c1O 26187654 SRDKKVWIXDUSHF-UHFFFAOYSA-N 366.421 4.001 30 1 FIEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCO)C[C@@H](O)C[C@H]1O 2356659753 QKSLGXKBRJBRQD-WQAPEFCFSA-N 360.538 4.146 30 1 FIEF CCOC(=O)C1CCN([C@@H](/C(O)=N/C2CCCCC2)c2ccccc2)CC1 34858399 WFXFAJYORNOTJB-HXUWFJFHSA-N 372.509 4.292 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c2nccnc12 587911754 PVUZCKVKXFLEBW-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(F)ccc1F)CC2=O 587468552 XZHJYQOSABQNJP-FQEVSTJZSA-N 357.356 4.397 30 1 FIEF CCc1ccccc1NC(=O)c1nc2cc(C(F)(F)F)c(C#N)cc2[nH]1 587240927 LMMLWHVBEKRMIQ-UHFFFAOYSA-N 358.323 4.268 30 1 FIEF N#Cc1cc(F)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568922 GEYSTNMACCWYBZ-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF C=C(c1ccccc1Cl)[C@](O)(Cn1cncn1)c1ccc(Cl)cc1 607201 RNKZWLLOIOLSMA-GOSISDBHSA-N 360.244 4.186 30 1 FIEF CCN1CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)/C=C/c2ccccc2)C1 1611361 ZXMJHHNQOAEYKW-OJQGYMDSSA-N 361.485 4.055 30 1 FIEF COc1ccc(N(C)CC#CCCC2SCCCS2)cc1OC 29346551 WCGUGDNLWYJOCB-UHFFFAOYSA-N 351.537 4.120 30 1 FIEF C/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(C(C)=O)c4)n3n2)c1 82082724 JWCXTLMXLPETDY-UHFFFAOYSA-N 370.412 4.200 30 1 FIEF COc1ccc2c(c1)O[C@@H](c1ccccc1)c1sc(N/C=N\O)nc1-2 84704054 JOSBXYNZXNGFCP-INIZCTEOSA-N 353.403 4.130 30 1 FIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)s1 95896117 BKTUBIUALDLQBV-HSALFYBXSA-N 365.502 4.130 30 1 FIEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccccc1-c1ccccc1 103178039 YUKKYHKXCBUQOB-YYDJUVGSSA-N 374.440 4.029 30 1 FIEF CCCCCCCCN(CCCCCCCC)[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O 253638519 LGJBILPHJBHTRS-MLNNCEHLSA-N 369.590 4.031 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(O)c(C(=O)O)cc2c1 587907164 FZEIPCCUSVVHDX-UHFFFAOYSA-N 352.773 4.305 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ncc(C)s2)o1 587921284 ZFFWAOJEJBDUIY-UHFFFAOYSA-N 372.833 4.359 30 1 FIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@](OCC)(CC(C)=C[C@@H](O)C1)OC3=O 2356789745 DQIOKXRRVDHZLR-HOIFWPIMSA-N 360.494 4.446 30 1 FIEF CCC[C@H](O)C=CC=CC=CC#CC#CCCCOC(=O)c1ccccc1 2356333902 XGDWMJXBOWGAFH-QHCPKHFHSA-N 362.469 4.460 30 1 FIEF Cc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N 66076808 WIMXURNPWBOQET-UHFFFAOYSA-N 367.474 4.441 30 1 FIEF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@@H](C)[C@@]13C 2356442211 SDDRXWBBAHXQBA-DAABAHPESA-N 358.434 4.299 30 1 FIEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1cccs1)Cc1cccs1 2356859043 SQKGUOGPEKSFAD-FGTMMUONSA-N 356.560 4.155 30 1 FIEF CCCCCCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1 36160368 MFBRKOQQWSMJDI-SFHVURJKSA-N 368.587 4.431 30 1 FIEF N#Cc1c(-c2ccccc2O)cc(-c2ccc(Br)cc2)[nH]c1=O 45284340 YVBASZTXTKDBIJ-UHFFFAOYSA-N 367.202 4.049 30 1 FIEF O=S(=O)(c1ccccc1)[C@H]1C=C2C=CC=C[C@H]2O/C1=N\c1ccccc1 95798561 ABRJTMVFFYMIMY-WSGXSAJKSA-N 363.438 4.010 30 1 FIEF C=CCN1CCc2cc(-c3csc(NC(=O)c4ccco4)n3)ccc21 95755356 AKURICFHERJLLE-UHFFFAOYSA-N 351.431 4.204 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CNC(=O)OC(C)(C)C)nc1 587907816 GVVZKBKMJKHZDC-UHFFFAOYSA-N 372.852 4.168 30 1 FIEF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736041 YJOCVXCBWCKNSD-VOJFVSQTSA-N 359.242 4.392 30 1 FIEF COc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1F 587231070 RNCYPVCAACWTLN-UHFFFAOYSA-N 373.391 4.256 30 1 FIEF COc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090279 PGMYSZVBAMJPHW-UHFFFAOYSA-N 366.183 4.496 30 1 FIEF N#C[C@@H]1C(=O)c2ccccc2[C@@]12NCCc1cc(-c3ccccc3)ccc12 962668909 PDLVLZQXCJMWKY-ISKFKSNPSA-N 350.421 4.079 30 1 FIEF CC(=O)C1=C(C)OC(C)(C)[C@H]2COc3ccc4c(=O)c(C)c(C)oc4c3[C@@H]12 169330935 AMHKSGHETYLRCN-MAUKXSAKSA-N 368.429 4.174 30 1 FIEF C=C1CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)C/C=C/C=C\1C(=O)OC 31872251 LXCZVMFGPWLGIO-PBZPGEBCSA-N 356.418 4.286 30 1 FIEF COc1ccc(/C(Cl)=C/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1 49807496 SDFRKKSFHLCPIQ-VPBZEXNUSA-N 374.820 4.437 30 1 FIEF COC[C@@H](C)N/C(=N\O)c1ccc(C)nc1Oc1cccc(C(C)C)c1 72101835 QMGJECCSKUNPOU-OAHLLOKOSA-N 357.454 4.066 30 1 FIEF C#CCSc1nc(Cl)c(C#N)c(-c2ccc(Br)cc2)n1 215975710 HNOFMCFYAFTBOQ-UHFFFAOYSA-N 364.655 4.156 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)C[C@H]2C=O)N1 587824871 ZMZHLCFNYJAQJU-SUFBMKPHSA-N 368.290 4.343 30 1 FIEF N#Cc1cc(-c2ccc(F)cc2)c2ccc(CCc3cncnc3)cc2n1 1772619117 CXPRVVXZQADJEH-UHFFFAOYSA-N 354.388 4.488 30 1 FIEF O/N=C(\NCc1ccco1)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72184755 OGORDVTYASHMDF-UHFFFAOYSA-N 361.760 4.185 30 1 FIEF C[C@@H](NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1 73199651 WQMIQGVRKVRFTF-MRVPVSSYSA-N 372.210 4.192 30 1 FIEF O=[N+]([O-])c1ccc(/C=N/N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)s1 169338321 XJHJHSOKQACGNK-FRKPEAEDSA-N 364.839 4.301 30 1 FIEF CCC(Nc1ccc2c(c1)OCO2)=C1C(=O)CC(c2ccccc2)CC1=O 169343854 LRYBNHGSRLWQPM-UHFFFAOYSA-N 363.413 4.207 30 1 FIEF CC(=O)O[C@H]1/C=C(C(C)C)/C=C\[C@@](C)(O)CC/C=C(\C)CC[C@@H]2O[C@@]12C 195079244 HVKLCFQGBOCFBB-OILHMBLISA-N 362.510 4.486 30 1 FIEF C=C(C)/C=C\c1c(OC)c2c(c(CCC(=O)O)c1OC)OC(C)(C)C=C2 238779526 DSIKSJZZYCHEKA-FPLPWBNLSA-N 358.434 4.495 30 1 FIEF C=C(c1cc(OC)c(OC)c(OC)c1)c1ccc2c(c1)c(C=NO)cn2C 299844858 DXTUCLSOVKMGAR-UHFFFAOYSA-N 366.417 4.074 30 1 FIEF CSc1cc(C(=NO)c2ccc3c(c2)c(C#N)cn3C)cc(Cl)n1 2382252117 JBVCWBNOPDWWTH-UHFFFAOYSA-N 356.838 4.047 30 1 FIEF C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C 118933954 RRHHMFQGHCFGMH-CSWIUNRJSA-N 354.490 4.450 30 1 FIEF CCCCCCCCCCCC[C@H]1OC[C@H](COP(=O)(O)O)O1 36179254 RDMIFINBVKZJSN-CVEARBPZSA-N 352.408 4.148 30 1 FIEF N#CCCN1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 84587688 YADYSXNAIMNEDB-IFMALSPDSA-N 367.443 4.073 30 1 FIEF C=C(c1ccc2c(c1)CC(C)(C)c1c-2nc[nH]c1=N)[C@H]1CC[C@H](NC)CC1 2382256214 JYLQDJJDAVACCJ-RZDIXWSQSA-N 362.521 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1nn([C@H]2CCCCO2)c2ncccc12 587912953 CITCEWCFZVSQJC-LJQANCHMSA-N 367.836 4.192 30 1 FIEF CC(C)c1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897781 UIPGXPXQQCGNEB-UHFFFAOYSA-N 367.301 4.284 30 1 FIEF C[C@]1(c2ccncc2N)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198855 WWTHIYBYUSMKCR-DHIUTWEWSA-N 354.457 4.050 30 1 FIEF C/C(=N\Nc1nc(C)nc2sc3c(c12)CCCC3)c1ccccc1O 1772587129 QVRILEKWOBEAQM-SSDVNMTOSA-N 352.463 4.420 30 1 FIEF O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cccc2ccoc12 28351452 KEKZFWYJPPPEHQ-UHFFFAOYSA-N 370.213 4.433 30 1 FIEF CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3C1=O 2356478224 WDOBQQCCJAKODE-MVQIFZLOSA-N 358.478 4.246 30 1 FIEF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)[C@H](O)[C@H]2O[C@]12C 2356649477 NMEGHQQRWKBPQO-SKAKZVCGSA-N 360.494 4.117 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(C=O)c1F 587916168 DUCFROVGZJZULT-UHFFFAOYSA-N 367.601 4.463 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587819661 WGRURGHYAFPZSJ-UZCIPKQKSA-N 366.274 4.263 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)c(F)c2)N1 587726260 WMRNGCFLJLDGGX-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF CNC(=O)c1cccc(-c2cccc(Cc3nc4ccc(C#N)cc4[nH]3)c2)c1 587231665 DKNRWUQSIMBYDA-UHFFFAOYSA-N 366.424 4.052 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2ccc(F)cc2)N1 587731441 LWZAGGRSGPKISH-DYZYQPBXSA-N 363.205 4.029 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc12 587232181 MSOGHRMZVFIAMM-UHFFFAOYSA-N 363.808 4.033 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587816699 BQDGYATVQHXBRA-ODXCJYRJSA-N 370.265 4.294 30 1 FIEF COc1ccc(/N=C(/C[S@](=O)c2ccc(C)cc2)C(F)(F)F)cc1 5847072 KHWPZNXULSJWRN-OFVJEAJMSA-N 355.381 4.446 30 1 FIEF N#Cc1cccc(NC(=O)NC2CCN(C/C3=C\CCCCCC3)CC2)c1 169363123 JSZXMDMGEKFTTP-WSVATBPTSA-N 366.509 4.425 30 1 FIEF CC(=O)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)c2coc(c21)C3=O 205839250 XHTMEDJDQDFMJW-QNLBZNQMSA-N 354.446 4.273 30 1 FIEF Cc1cccc(C)c1Nc1cc(Nc2ccc(C#N)cc2)nc2ncnn12 207635833 SYWDHJPAFOCQPQ-UHFFFAOYSA-N 355.405 4.100 30 1 FIEF Cc1c(OCc2ccc(F)cc2)cccc1C(=O)C1=C(O)CCCC1=O 1857601593 RRIUOIHTVJPCNI-UHFFFAOYSA-N 354.377 4.461 30 1 FIEF CC(=O)O[C@H]1C=CC(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3C=C1C)O2 1857626499 PIXKZMCQNFTURC-KVYZTJHFSA-N 356.462 4.429 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 103520533 VZABCEQFMGLCOR-AZZGVMCLSA-N 371.433 4.075 30 1 FIEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(OC(F)(F)C(F)F)cc1 103199064 AVWVYDMWNHVKBN-MFKMUULPSA-N 360.351 4.286 30 1 FIEF C[C@]1([C@H]2CC[C@]3(C)[C@H]4C[C@H](O)[C@H]5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)CO1 28862166 JLMKIJNYTYHXQN-AMTFWXMSSA-N 362.554 4.156 30 1 FIEF O=C(O)c1cc(F)cc(C(=O)/C=C/c2ccc(Cl)cc2Cl)c1O 66097961 JKFRNLRTGXTXAX-DUXPYHPUSA-N 355.148 4.432 30 1 FIEF C#CCN1C=N[C@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl 40420814 WOXKYLUKPGPICT-MSOLQXFVSA-N 361.228 4.164 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 253632502 FXLVZEFEJCTHMH-HEYJZJHTSA-N 366.501 4.306 30 1 FIEF CCOc1ccc(C#Cc2cc(Cl)ccc2OC)c2cc(C(=O)O)[nH]c12 587910983 CTVPDUVPFNNVMD-UHFFFAOYSA-N 369.804 4.327 30 1 FIEF CN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccncc1)c1ccc(Cl)cc1)C2 169338184 DIBVZPGQLTVEMJ-VAMGGRTRSA-N 355.869 4.454 30 1 FIEF COc1ccc(/C=C2/S/C(=N/c3nc4ccccc4s3)NC2=O)cc1 40379003 CAFFLYYBQBVROH-XNTDXEJSSA-N 367.455 4.197 30 1 FIEF CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)CO 49708826 JVJFDPHNZMYFII-UHFFFAOYSA-N 369.546 4.105 30 1 FIEF in-vivo O=C(NO)[C@H](NCc1c2ccccc2cc2ccccc12)c1ccccc1 95556896 ZGMFPFHOIOVRBR-JOCHJYFZSA-N 356.425 4.329 30 1 FIEF CCc1[nH]nc2c1[C@@H](c1ccccc1OC)C1=C(CC(C)(C)CC1=O)N2 95873096 ZZNMVCURBNSLRA-KRWDZBQOSA-N 351.450 4.181 30 1 FIEF Cc1c(C#N)ccc2c1[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1C2 100621342 DJICHJDLWZCGRB-FPOVZHCZSA-N 355.441 4.070 30 1 FIEF O=C(CC12C[C@@H]3C[C@@H](C1)CC(c1ccc(Br)cc1)(C3)C2)NO 101666120 OODXONPFVQGFEJ-AGCBMJJTSA-N 364.283 4.183 30 1 FIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@H](c2ccc(O)cc2)N1 103208449 VTBIZRRTGQOUKC-LJQANCHMSA-N 364.474 4.053 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CCC3)cc2)cc1 113411031 QPVKBUWXALUMJW-GOSISDBHSA-N 361.485 4.332 30 1 FIEF C[C@H](Cc1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1)NC(=O)C1CC1 113411834 SNYSJBQNYCUFBY-GOSISDBHSA-N 373.496 4.475 30 1 FIEF C=C(C)CC/C(=C/CC/C(=C/CC/C(C)=C\CO)COC(C)=O)C(=O)O 523042049 FDTUGELDGDOWGB-KYJCARRESA-N 364.482 4.342 30 1 FIEF biogenic C#CCOc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC 587476853 BBJDNFNOYWXRQL-FQEVSTJZSA-N 366.413 4.072 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccs2)N1 587845293 DMDMZJWXWFJCFV-QFYYESIMSA-N 365.271 4.341 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1F 587894722 XJGLSPOQCGQVLD-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1CO 587901141 WOTKCTGKPAPYIF-UHFFFAOYSA-N 351.627 4.003 30 1 FIEF COC(=O)CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C 587902525 XVMNASAOGQRXCF-UHFFFAOYSA-N 372.848 4.389 30 1 FIEF Cc1ccc(O)c(/N=C/c2coc3ccc(Br)cc3c2=O)c1 1857628532 SLNSAFGZJIKQSK-UFWORHAWSA-N 358.191 4.320 30 1 FIEF C=C1[C@H](O)C[C@@H]2[C@H](C(=C)C)CC(=O)[C@]2(C)CC=C(C)CC[C@H]1OC(C)=O 2356800143 PSJORKOLZDNZNV-SXEONFLVSA-N 360.494 4.143 30 1 FIEF Cc1ccc(Oc2cccc(-c3cnc(O)c(C#N)c3[S@@](C)=O)c2)cc1 2382225400 MMTCOOUQTAFDML-AREMUKBSSA-N 364.426 4.164 30 1 FIEF CCCCCCC1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCC#N 4213922 DHQKPCLYKLMMPV-WOJBJXKFSA-N 371.481 4.129 30 1 FIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(SC(C)C)cc2)s1 8582041 HHBBKIQALJAXAL-ZDUSSCGKSA-N 360.504 4.312 30 1 FIEF C=CCOc1c(OC)cc2c(c1OC)O[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C 13460285 UVDMRNDOXNATBL-KZULUSFZSA-N 370.401 4.235 30 1 FIEF biogenic CC/C(=N\OC(C)C)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977026 FCWXTRLESTTXBT-WOJGMQOQSA-N 372.796 4.141 30 1 FIEF CCCCCC[C@H](C)C(=O)/C=C1\C(C(=O)OC)=C2C=COC(C)=C2[C@]1(C)O 40953363 DYUPDLYFDGWNBP-TVXHFNGESA-N 374.477 4.141 30 1 FIEF CCCCCCCCNC(=S)N1CCCc2cc(O)c(O)cc2C1 43640867 QVQUABVPKUKLEJ-UHFFFAOYSA-N 350.528 4.081 30 1 FIEF Cc1nc(-c2ccccc2)sc1Cc1nc2cc(C#N)c(C#N)cc2[nH]1 587012956 WBEBBPJSLYCYGF-UHFFFAOYSA-N 355.426 4.329 30 1 FIEF CC1=C[C@@H]2CCC3=C(O)[C@H](C)[C@@H](OC3=O)C(C)=CCC=CC(=O)C2=C1O 2356527542 DYZFANQRHBSDBT-YRVVQQKDSA-N 356.418 4.004 30 1 FIEF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]2(C)[C@]1(C)O 36374327 UQVKMBXGBQPSIA-GYLYOQPXSA-N 374.521 4.201 30 3 FIEF COc1ccccc1[C@H]1C2=C(CCCC2=O)Oc2c1c(=O)oc1ccccc21 103214737 RTFCQYVTEJLEFX-IBGZPJMESA-N 374.392 4.333 30 1 FIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 104118337 JMXIWLSBLWFYRJ-FBKQIBBUSA-N 355.434 4.400 30 1 FIEF COc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1 113825592 PEDJYEKGYANTDW-UHFFFAOYSA-N 371.444 4.368 30 1 FIEF N#Cc1cc(O)cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1 587191092 NSHWLZVYYHIZIL-UHFFFAOYSA-N 353.687 4.359 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2C#N)N1 587729076 URKJIJADSANCIF-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC(C)(C)C[C@@H]2C=O)N1 587824870 ZMZHLCFNYJAQJU-BVRBVLIYSA-N 368.290 4.343 30 1 FIEF O=NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897755 SJCIDPMICFJPQC-UHFFFAOYSA-N 367.257 4.032 30 1 FIEF C=CCN(C)C(=O)c1cnc2[nH]cc(-c3cc(F)c4ncccc4c3)c2c1 2382240179 CJXCXSPUKJXTHK-UHFFFAOYSA-N 360.392 4.175 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)N=C(SC)[C@H](C#N)[C@@H]1c1ccco1 4624318 HKDVDXVINDUFIG-GDBMZVCRSA-N 366.442 4.252 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccn1Cc1ccccc1C#N)O2 587391203 QEBRUQGBCOTQPO-OAQYLSRUSA-N 357.413 4.005 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(OCCN(C)C)c1 587902420 TXSYYTFALKNUMK-UHFFFAOYSA-N 364.272 4.342 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(C#N)ccc32)N1 587744428 ZWTYHKRPJLCOGH-NSPYISDASA-N 371.253 4.184 30 1 FIEF CC[C@@H](C)C(=O)c1c(O)c(CC=C(C)C)c(O)c(C[C@H]2OC2(C)C)c1O 13434907 PRFYQPIRUTZKDO-IUODEOHRSA-N 362.466 4.261 30 1 FIEF biogenic,in-vitro N#Cc1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CC(=O)O)cc3c2)cc1 13589384 NCMSUHYICCGPAP-HXUWFJFHSA-N 374.440 4.453 30 1 FIEF COC(=O)c1cc(OCc2cccc(Cl)c2)ccc1OCCCC#N 1540693 ZPPZLSRIOAVXIQ-UHFFFAOYSA-N 359.809 4.388 30 1 FIEF COc1ccc(/C=C(\C)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F 4847332 HOTCJDIFBMQISC-XYOKQWHBSA-N 360.381 4.146 30 1 FIEF O=S(=O)(O)c1cc(O)c(/N=C/c2ccc(Cl)cc2)c2ccccc12 103288958 NKLHJJLFMVQGFP-VXLYETTFSA-N 361.806 4.196 30 1 FIEF C(#CC1CC1)c1ccc(CN2CCC[C@@H](Nc3ccc4[nH]ncc4c3)C2)cc1 114332737 AIEDMXUFXQBODU-HSZRJFAPSA-N 370.500 4.401 30 1 FIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](OC)C[C@@H]3O 2356531204 SCCKTHUJBMVUPS-FNHONLOCSA-N 360.494 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c([C@H](O)c2ccccc2)c1 587901932 AMCFTRSJNUGABS-JOCHJYFZSA-N 363.844 4.412 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OC(F)(F)F 587914677 LJZWCRSFESKCQZ-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF N#CC[C@]1(C2CCC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339534 SBJZZYOOTSXSNC-TZIWHRDSSA-N 351.377 4.343 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CC(F)(F)C2)N1 587722915 UKFNDXALOHHXJL-XXFAHNHDSA-N 373.216 4.277 30 1 FIEF C=C(C)[C@@H](O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)[C@@H](C)CC 84618938 BVPWFRDKPLQOKL-XHWWCQAGSA-N 362.466 4.369 30 1 FIEF Cc1cc(C)c(Oc2cc(Nc3ccc(C#N)cc3)nn(C)c2=O)c(C)c1 95603513 DYCJPQDIWUMJDW-UHFFFAOYSA-N 360.417 4.113 30 1 FIEF Cc1ccc(-c2cc(N3CCOCC3)c(C#N)c(-c3ccccc3)n2)cc1 96932227 UBABLIWJMXJJNH-UHFFFAOYSA-N 355.441 4.432 30 1 FIEF CCOC(=O)C(/C=N/c1ccc(C(F)(F)F)cc1Cl)=C(/O)OCC 101685400 ADPGANXRVOXBQC-KGPGQNMDSA-N 365.735 4.430 30 1 FIEF C=CCc1cccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12 587145496 ZMCIKXSVVJSRKU-OAHLLOKOSA-N 374.257 4.436 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(C(F)(F)F)c1)O2 587382547 QCYINXVLFJAPEX-SFHVURJKSA-N 360.335 4.370 30 1 FIEF N#Cc1ccc([C@@]2(CCc3ccccc3)NCCc3ccc(O)cc32)cc1 963343838 XCULDUCIDOJGIX-XMMPIXPASA-N 354.453 4.286 30 1 FIEF CC1(C)CCC[C@]2(C)O[C@H]2CCC(C(=O)O)=C[C@H]1OC(=O)c1ccccc1 2356740532 PHIJZXKJBLHDRY-SVMVAKDDSA-N 372.461 4.371 30 1 FIEF C=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1 71294523 PECOMLIPOQECGB-UHFFFAOYSA-N 366.446 4.387 30 1 FIEF N#Cc1c(/C=C/c2ccccc2[N+](=O)[O-])c2cc(Cl)ccc2oc1=O 71296507 JLZKIAJSCYUASO-FNORWQNLSA-N 352.733 4.397 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCN)[C@@H]2CC[C@@H]1C3 103213988 PILVGIUNDGJOBI-MRNSMMEXSA-N 358.570 4.421 30 1 FIEF C[C@@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356291929 HBBDDAOMYFUAHX-RTBURBONSA-N 374.501 4.306 30 1 FIEF C=CCc1cc(OC)c(O[C@H](C)Cc2ccc(OC)c(OC)c2)c(OC)c1 2356450386 RZMDLBAIWHLFEF-OAHLLOKOSA-N 372.461 4.460 30 1 FIEF CCC1=CC=C[C@H](O)CC=CCC#CCCCCc2cc(=O)cc(o2)O1 2356745025 XZVSUPMXFGXKHL-GOSISDBHSA-N 354.446 4.296 30 1 FIEF C=C(C)[C@H](CC[C@]1(C)CC[C@]2(C)O[C@@H]2CC[C@](C)(O)[C@H]2C[C@@H]21)OC(C)=O 2356760613 ZCTJZPAETZSAKN-LRUMIOPTSA-N 364.526 4.399 30 1 FIEF CCCCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@H]1O 85583933 BWKGMCPPKSWXJI-TUNNFDKTSA-N 368.558 4.450 30 1 FIEF biogenic COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCCC2)cc1C 587900814 QRFQDJNPNLCDJY-UHFFFAOYSA-N 353.849 4.293 30 1 FIEF Cc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)o1 587733142 NXWBYLQNWCJYTR-BMLIUANNSA-N 363.230 4.181 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)cs2)N1 587849133 QSCMVTMBQTZLNC-VXJOIVPMSA-N 351.244 4.145 30 1 FIEF CCOc1cc(NC)c([N+](=O)[O-])cc1C#Cc1cc(Cl)ccc1OC 587900497 MOKXYVXKLLBCJS-UHFFFAOYSA-N 360.797 4.097 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@]21c2ccsc2CCN1Cc1cccnc1 962997937 NAVGNMVDJPODNU-VXKWHMMOSA-N 364.514 4.486 30 1 FIEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C3CC3)c2cc1OC 169704835 MANDVVZGQFKHJE-UHFFFAOYSA-N 370.412 4.475 30 1 FIEF COc1ccc2c(c1C1=COC(C)(C)C1=O)O[C@@H](c1ccccc1)CC2=O 14721500 MWZIKFXFEIAQDO-GOSISDBHSA-N 364.397 4.121 30 1 FIEF biogenic CCCCCCCCCCCCC/C=C1\C(=O)O[C@@H](CO)[C@@H]1OC(C)=O 34800295 TWUWFRLZDWDJLT-VZCOUXDVSA-N 368.514 4.463 30 1 FIEF Cc1c(N[C@@H](c2nnc(-c3ccccc3)o2)[C@H](C)O)ccc(C#N)c1Cl 43206364 DGCUPYRBFQFKOJ-YVEFUNNKSA-N 368.824 4.104 30 1 FIEF CCC[C@@H](C)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119885 ZJOZLVFAGKQOBG-WBMJQRKESA-N 368.399 4.381 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3ccoc3)cc2)cc1 169706317 FQPQMVLQGQRYRR-SFHVURJKSA-N 373.452 4.326 30 1 FIEF CCCCc1cc(=O)oc2cc(OCc3nc4ccc(C#N)cc4[nH]3)ccc12 586917745 FXESMJLUOFFHJA-UHFFFAOYSA-N 373.412 4.463 30 1 FIEF N#Cc1ccc2c(C(=O)Cc3c(F)c(F)c(F)c(F)c3F)coc2c1 587278335 OWSNGASPQYBOSX-UHFFFAOYSA-N 351.230 4.425 30 1 FIEF Cc1cccc([C@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587734165 QLTNNARYPDAOAE-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894014 ORZHCYVAFJUCDY-UHFFFAOYSA-N 364.247 4.405 30 1 FIEF CCCCCCCCn1cc(C(=O)O)c(=O)c2cc(OC)c(OC)cc21 1857583106 CJJIOYLWTJYUIT-UHFFFAOYSA-N 361.438 4.077 30 1 FIEF COC1=C(C)C(=O)c2c(cc3c(c2O)[C@](C)(CCC=C(C)C)[C@@H](C)O3)C1=O 1630730 QAXYHXVBDHVKGC-MCMMXHMISA-N 370.445 4.477 30 1 FIEF biogenic,in-vitro C=CC/C=C/C/C=C/CCCCCCCC(=O)[C@@]1(O)OC(=O)C=C1OC 6482810 HSXROUAAHWNUBX-AIMMFNLXSA-N 362.466 4.141 30 1 FIEF endogenous,in-man CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27900575 NYZSXIKHLKEESE-KRWDZBQOSA-N 355.217 4.156 30 1 FIEF O=C(CCCCCCc1nc2ccc(-c3ccccc3F)cc2[nH]1)NO 96914756 JMAHIJKVBZLLBJ-UHFFFAOYSA-N 355.413 4.367 30 1 FIEF C=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587400109 NJNCBWOQNXWUBK-LJQANCHMSA-N 353.418 4.247 30 1 FIEF C#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587559079 VTGMFXSMFQWWEZ-SIKLNZKXSA-N 360.340 4.216 30 1 FIEF N#Cc1ccc2c(c1)[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574519 XEAOSYYKXIVYDG-REWPJTCUSA-N 369.376 4.067 30 1 FIEF C#CCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595856 PCEXDZSKYPFSRU-NZQKXSOJSA-N 372.376 4.107 30 1 FIEF Cn1ccnc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1C#N 587628738 YYMYJLBWJJUNDW-UHFFFAOYSA-N 358.245 4.478 30 1 FIEF CCCCOC(=O)C(=O)[C@H](CCC(=O)c1ccc(C)cc1)C(=O)C=C(C)C 102950247 MGLKYLQCSLKGCM-GOSISDBHSA-N 372.461 4.022 30 1 FIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2CC[C@@]1(OC(C)=O)C3 2356492957 GNNCGPRWVGXRHH-ZMWUJFKZSA-N 358.478 4.019 30 1 FIEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2ccc(Cl)cc2)o1 98085715 ZUBPPPLZMLBAFK-KEBDBYFISA-N 351.749 4.247 30 1 FIEF N#Cc1ccc(Nc2nccc(Nc3cc4cc(C#N)cn4cc3F)n2)cc1 473115564 UIIPFLIKGZZGNN-UHFFFAOYSA-N 369.363 4.099 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cc(C=O)c(C)n2)cc1 587906484 HOIMZCKPOLCQBW-UHFFFAOYSA-N 350.805 4.055 30 1 FIEF CC(C)(C#N)c1cccc2c1CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12 28964830 XOZDBVYABUEFNZ-GOSISDBHSA-N 359.433 4.173 30 1 FIEF N/C(=N\CC1CCCCC1)c1c(Nc2cccc(Cl)c2)s[nH]c1=O 34802619 HSYUUHRMZMFBCA-UHFFFAOYSA-N 364.902 4.119 30 1 FIEF CCCCCCCCC[C@@H](C)C(=O)c1c(O)nc(OC)c(OC)c1O 49777382 ZLHGYGHXCKMAME-CYBMUJFWSA-N 353.459 4.470 30 1 FIEF CC1(C)CCC[C@]2(C)c3coc(C4=C([N+](=O)[O-])C(=O)C=CC4=O)c3CC[C@H]12 49877656 UUXNLPCCGUNFPH-IIBYNOLFSA-N 369.417 4.006 30 1 FIEF CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OC(C)C)cc(C#N)c21 71334008 ATCZDJDKJWUOAQ-NRFANRHFSA-N 370.449 4.178 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)c1c(F)cccc1Cl)O2 587381295 GMSXTTXCPXVARJ-HXPMCKFVSA-N 358.800 4.401 30 1 FIEF C/C(=N\NC(=S)Nc1ccc(F)cc1)c1nc2ccc(Cl)cc2[nH]1 2382232776 AZGLUXOQBMHHHE-LSFURLLWSA-N 361.833 4.066 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccccn2)cc1 62224735 HEWQWUUXRBLYKO-NRFANRHFSA-N 368.396 4.007 30 1 FIEF N#Cc1cc(Br)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc2c1 587037411 VFEKZVVZBORHQM-ZDUSSCGKSA-N 374.263 4.115 30 1 FIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1Cl 1857567370 HJCKCBXJEDQOJL-HNNXBMFYSA-N 374.893 4.287 30 1 FIEF CCCCCCCc1ccc(CCCNCCCP(=O)(O)O)cc1 36178268 JAMOPMAEOMFXHF-UHFFFAOYSA-N 355.459 4.290 30 1 FIEF CN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2ccccc2C(F)(F)F)C1 1857576819 OVIQDVHLYVTFJI-CZCYGEDCSA-N 358.363 4.082 30 1 FIEF CN1C/C(=C\c2ccncc2)C(=O)/C(=C/c2ccccc2C(F)(F)F)C1 1857584312 QBKFILXNTRQRKK-OTYYAQKOSA-N 358.363 4.082 30 1 FIEF C=C1[C@H]2C[C@H](OC(=O)C=CC=C[C@@H]3O[C@@H]3C)[C@@]1(C)[C@@]1(C)CCC(C)=C[C@H]1O2 2356638258 XGEYKPJYISPKED-XRXSLLSESA-N 370.489 4.278 30 1 FIEF Cc1cn(/C(=N\O)c2ccc(C)nc2Oc2ccc(F)c(Cl)c2)cn1 72186188 KGDNEYSGUYEPKX-JWGURIENSA-N 360.776 4.164 30 1 FIEF COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1 95595581 NXLXNLATMMPUNC-GONBZBRSSA-N 366.413 4.335 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC3CCCC3)cc2)cc1 113411563 SNKGLSXDUDQHTD-GOSISDBHSA-N 361.485 4.475 30 1 FIEF N#CC[C@]1(c2cccc([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587514441 YFPNMPHNHRSKFR-OAQYLSRUSA-N 362.385 4.248 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)c3ccccc32)N1 587832444 YUTGFTAWKICFLM-WYRIXSBYSA-N 372.237 4.119 30 1 FIEF C=CCc1cccc2c(-c3cnc(-c4ccc(C(=O)O)nc4)s3)n[nH]c12 653787326 FEKVUERMFHBDQS-UHFFFAOYSA-N 362.414 4.175 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CN)Cc1ccccc1 963192357 JCTCAQNXLBZDCV-RPBOFIJWSA-N 367.496 4.206 30 1 FIEF C=C[C@@](C)(OC(C)=O)[C@@H]1C[C@@H]2[C@@]3(C)C(=O)CCC(C)(C)[C@@H]3CC[C@@]2(C)O1 1857633940 RREGFXUQGFWICS-QJXUJVHKSA-N 362.510 4.463 30 1 FIEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1cccc(F)c1 199727571 WJVJOGVACKGFGI-LJQANCHMSA-N 372.440 4.259 30 3 FIEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4ccco4)ccc3c2)cc1 584629626 KEICPUMEMUGFBS-UHFFFAOYSA-N 369.380 4.422 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](C#N)c1cccc(C(F)(F)F)c1)O2 587383006 UTRSKDRGZNLOES-PBHICJAKSA-N 360.335 4.237 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)Oc1ccc(C#N)cc1)CC2=O 587469909 PYBDWUNIHKQOKD-JLCFBVMHSA-N 365.429 4.408 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824436 WRGPQUKZTCJGJR-VOJFVSQTSA-N 366.274 4.263 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CC2)cc1 587886174 KCCYJOIQZDREJP-UHFFFAOYSA-N 374.267 4.245 30 1 FIEF COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)ccc1O 653771411 RRDRMOBQUYVPFG-KAVGSWPWSA-N 352.386 4.032 30 1 FIEF CCN(CC)c1ccc(/C=N\Nc2ccc(Cl)c(C(=O)O)c2)c(O)c1 45370362 XLANBBIVLZYAFC-JAIQZWGSSA-N 361.829 4.036 30 1 FIEF COc1cc(/C(=N/O)c2csc(-c3ccccc3)n2)cc(OC)c1OC 101979723 SZRQTLVXRKLXJZ-FXBPSFAMSA-N 370.430 4.063 30 1 FIEF CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2ccc(F)c(Cl)c12 587630544 KSLQNBIFNKPBDH-UHFFFAOYSA-N 370.767 4.245 30 1 FIEF CC(C)(C)[C@H]1CCCC/C1=N/N=C1/SCC(=O)N1C(=O)c1ccccc1 1857762481 MYJXSIXVNPMVQP-IQQNFFBISA-N 371.506 4.351 30 1 FIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]2CC[C@@]1(OC(C)=O)C3 2356492954 GNNCGPRWVGXRHH-COOHWBHVSA-N 358.478 4.019 30 1 FIEF COc1ccc(N/N=C(/N=Nc2nc(C)cc(O)n2)c2ccccc2)cc1 263592098 PYKBAXLXTFFKFP-PCIKRKQGSA-N 362.393 4.057 30 3 FIEF C=CC(C)(C)c1cc2c(c(O)c1OC)O[C@H]1c3ccc(O)cc3OC[C@@H]21 15121046 MCHSWAWADDJEAG-KSSFIOAISA-N 354.402 4.180 30 1 FIEF biogenic COC(=O)CCCC[C@H](O)/C=C/C#CCCCCCCCCCC(=O)O 26578784 VHYJVNTYIRSPCP-FERCGXDMSA-N 366.498 4.236 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1cccc(Cl)c1 28870968 ISOGYNKLRORBMF-IBGZPJMESA-N 353.805 4.106 30 1 FIEF Cc1cccc(N/N=C2\C(=O)Oc3ccc(-c4ccccc4)cc3C2=O)c1 72177828 ZKKZISFUDWMRHO-GFMRDNFCSA-N 356.381 4.232 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C#N)(c3ccccc3F)CC1)O2 587384198 BRKFQVCHFPKULY-UHFFFAOYSA-N 364.420 4.456 30 1 FIEF Cc1cccc([C@@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587734161 QLTNNARYPDAOAE-KPZWWZAWSA-N 359.242 4.198 30 1 FIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2cc[nH]c12 587878989 FAOJOEZYYKFQCE-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NCC(C)C)oc1Cl 587903772 PEGPCBVCRXQWRT-UHFFFAOYSA-N 366.244 4.381 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(Cl)c(=N)[nH]2)cc1 587905784 HYAHHTMXNXHNBH-UHFFFAOYSA-N 372.255 4.059 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@@H]2[C@H](C(C)=CC=CC(C)(C)O)CC[C@@]12C 2356601080 IHIQGDFNEWQSEQ-APNJQVRGSA-N 362.510 4.175 30 1 FIEF CCCCCCCC[C@@H]1CCc2cc(CCC(N)(CO)CO)ccc2C1 2382228149 SQKXCOAPPIICFR-LJQANCHMSA-N 361.570 4.157 30 1 FIEF C[C@@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12 40403070 KNTPSJWEFWVLCP-NFOQDIRWSA-N 371.465 4.447 30 1 FIEF COc1ccc(/C=N\c2c(-c3ccc(OC)cc3)nc3n2CCS3)cc1 100518261 YMPZQZIFBHBCIN-BKUYFWCQSA-N 365.458 4.424 30 1 FIEF CCC/N=c1\c(/N=C(\O)Nc2ccc(OC)cc2)c(O)oc2ccccc12 103654926 XQKMBGGNDQEDBJ-FXBPSFAMSA-N 367.405 4.115 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccnc(NC(=O)OC(C)(C)C)c1 587904908 CNVCPJXHPHNLCL-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF COc1cccc(-c2nc(Nc3ccc(C#N)cc3)c3cccnc3n2)c1 1772623505 CYPHXGDCKLHLRF-UHFFFAOYSA-N 353.385 4.316 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@H]1C=C[C@H](O)CCc1ccccc1 2356606407 PBMAXTSZSCARIG-NJYVYQBISA-N 368.473 4.109 30 1 FIEF CC(=Nc1ccccc1N)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356818130 DQRJQKQJIGSQCC-UHFFFAOYSA-N 369.424 4.419 30 1 FIEF CC(C)N(CCCCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1 36143510 LCPOCNIKFVMYTA-QFIPXVFZSA-N 366.505 4.240 30 1 FIEF COC(=O)c1ccc(/C=N/Nc2ncnc3sc(C(C)(C)C)cc23)cc1 45393050 XFRFTPGVNSJELE-LSHDLFTRSA-N 368.462 4.221 30 1 FIEF CCCCCCCCc1ccc(OCC(=O)Cn2nccc2C(=O)O)cc1 49761915 KEGONWKAXQWMPR-UHFFFAOYSA-N 372.465 4.132 30 1 FIEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1OC 72181030 MYGPDQYUKLCWPE-UHFFFAOYSA-N 357.454 4.413 30 1 FIEF Cc1csc2c1-n1cccc1/C2=N/OCCN(C)Cc1ccccc1 100923210 LJMASYWVOMQDML-UZYVYHOESA-N 351.475 4.062 30 1 FIEF N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1 101155467 YQYIKKPJWMTPST-UHFFFAOYSA-N 361.404 4.421 30 1 FIEF Cc1ccc2c(n1)C(=O)C=C(Nc1ccc(-c3ccc(O)cc3)cc1)C2=O 103007640 HKCWEWXPLFDJHF-UHFFFAOYSA-N 356.381 4.138 30 1 FIEF CCCn1c(C)cc([C@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587429390 CARJFUDZMMXYIE-GCJKJVERSA-N 364.445 4.080 30 1 FIEF C[C@@]1(c2ccc([N+](=O)[O-])c(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587512622 ZWNSAMTYZCORIA-NRFANRHFSA-N 362.385 4.226 30 1 FIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C 2356575138 CCIHHCZWSDAQGO-QZVMLSDKSA-N 360.469 4.241 30 1 FIEF CC(C)(O)/N=C(\O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N=C(O)C=C[C@@]4(C)[C@@H]3CC[C@@]12C 100054758 LVMYOUOJYSDZSC-FYSMYPINSA-N 374.525 4.425 30 1 FIEF world COc1c(O)cc(/C=C/C(=O)c2ccc(O)cc2O)cc1CC=C(C)C 238789063 QPSBEZWLKSKLBI-WEVVVXLNSA-N 354.402 4.217 30 1 FIEF N#Cc1cc2nc(/C=C3\OC(=O)c4ccccc43)[nH]c2cc1C(F)(F)F 586907153 STOCJKXECGXMDU-CHHVJCJISA-N 355.275 4.122 30 1 FIEF N#Cc1ccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c2c1 587173625 YSNVIXHMASPROU-UHFFFAOYSA-N 362.339 4.030 30 1 FIEF COc1cc(Br)ccc1C(=O)c1coc2cc(C#N)ccc12 587278384 GIMLGIKIHIFTRS-UHFFFAOYSA-N 356.175 4.307 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccsc2)N1 587855050 SZJUGQRPORGXSA-QLJPJBMISA-N 365.271 4.341 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC2CC2)c1 587881810 CHAQOTUHQNLLTR-UHFFFAOYSA-N 374.267 4.245 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CN)Cc1ccccc1 963192345 JCTCAQNXLBZDCV-DQEYMECFSA-N 367.496 4.206 30 1 FIEF N#Cc1ccc(NC(=O)Nc2ccc3c(=N)c4cc(O)ccc4[nH]c3c2)cc1 1772599756 FYURWBYCXHRHMC-UHFFFAOYSA-N 369.384 4.022 30 1 FIEF CCN(CC)Cc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1 1857775404 RNVBVAKSTZGFES-ZHACJKMWSA-N 369.461 4.147 30 1 FIEF CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCc1cnc[nH]1 1911578645 WMPPKLGKHFPCSN-UHFFFAOYSA-N 373.524 4.324 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(NC)=CC(=O)C1=O 2356344009 XOGVJROLMJBXQL-SRBBEKPSSA-N 357.494 4.243 30 1 FIEF C[C@@H](C/N=C/c1cc(Cl)ccc1O)/N=C/c1cc(Cl)ccc1O 5919453 SABXNBVSLNUCNK-DLGYCOCTSA-N 351.233 4.331 30 1 FIEF CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C(C(=O)OC)=C(C)N=C(N1)N23 73371002 PZCUXEXAQPZHFP-FGTMMUONSA-N 361.530 4.139 30 1 FIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2c[nH]c3ccccc23)ccc1O 168297406 UOXOPQJOXXDDNW-OAMUUVBCSA-N 361.397 4.137 30 1 FIEF CSc1nc(Cl)c(C(=O)c2coc3cc(C#N)ccc23)c(Cl)n1 587279735 PYUVPEMUFFSPKC-UHFFFAOYSA-N 364.213 4.354 30 1 FIEF COc1ccc(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879690 FJWSRLSEHJXJQR-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF Cc1ccc(C(=O)N2N/C(=C3/C=CC=CC3=O)C[C@H]2c2ccccc2)cc1 104005814 AJGNQWLSPMDHOR-PJJVALNESA-N 356.425 4.036 30 3 FIEF CN(C)CCO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 5845559 DINRPIYOQFAGEB-DNBCDTIGSA-N 374.569 4.244 30 1 FIEF CN(Cc1cc(Cl)ccc1C#N)C1CCN(CCc2ccccc2)CC1 29129751 MMGXDAVKLOGDHY-UHFFFAOYSA-N 367.924 4.351 30 1 FIEF N#Cc1ccc(-c2cc3c(n2-c2ccc(O)c(C(=O)O)c2)CCCC3)cc1 39194372 ILUWGDBYNPXILK-UHFFFAOYSA-N 358.397 4.299 30 1 FIEF Cc1ccc(/C(=N/O)NCc2ccccc2F)c(Oc2cccc(F)c2)n1 72183941 KDEFOHYDFNXHGI-UHFFFAOYSA-N 369.371 4.386 30 1 FIEF CCCCCCCCCCCCSC[C@H](O)[C@H]1OC(O)=C(OC)C1=O 100904987 UGXPATRMJVJXNQ-DOTOQJQBSA-N 374.543 4.343 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3cc(Br)c(F)cc3F)[nH]c12 587137547 BEZPFHPMLOWUSR-UHFFFAOYSA-N 369.556 4.191 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)C2CCCC2)cc1 587918383 PJLWRQSXKRQFMV-UHFFFAOYSA-N 374.889 4.465 30 1 FIEF O[C@@]1(C(F)(F)F)CS/C(=N\c2ccc(F)cc2)N1c1ccccc1 653866612 KXORDEKKRBFONP-XWCAUFEOSA-N 356.344 4.318 30 1 FIEF Cc1nccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1O 963189390 CQQCUBCNPNDSJA-VXKWHMMOSA-N 355.441 4.308 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)C=C[C@]1(C)O)[C@]2(C)CCC=C(C)C 2356381526 PXISSXSNRLLQOK-XWZZJKMASA-N 360.494 4.143 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@H](O)C(C)=CCOC 2356407145 QWSNEPMHCCCNTC-MGSPEMMDSA-N 350.499 4.194 30 1 FIEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@@]2(C)[C@H]1O 2356471353 UCGNKVNJSKHNBJ-LNRXMEIDSA-N 362.510 4.486 30 1 FIEF C=C([C@H](O)CC)[C@H]1C(C)=CC(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C 14770925 GTLNAHAZTSIJAN-JBYIUTFZSA-N 358.478 4.372 30 1 FIEF biogenic CC(C)(C)c1ccc([C@@H](O)c2ccnc(Nc3ccc(C#N)cc3)n2)cc1 72114840 BDTLNKPYNNCQEK-HXUWFJFHSA-N 358.445 4.471 30 1 FIEF COC(=O)c1c(C)[nH]c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1 101648702 QAYPDPHEZGWBEA-CIAFOILYSA-N 350.374 4.358 30 1 FIEF C[Si](C)(C)C[C@@](C#N)(Cn1cncn1)c1ccc(Cl)c(Cl)c1 195844519 PZSMANMVWIOPCI-OAHLLOKOSA-N 353.329 4.385 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253632505 FXLVZEFEJCTHMH-UYGBOFCJSA-N 366.501 4.306 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040191 GHJVMBUWIPLBEA-JKSUJKDBSA-N 354.866 4.034 30 1 FIEF C#CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587594505 LOOYDXHCBAIXHB-NFBKMPQASA-N 372.376 4.107 30 1 FIEF COc1ccc2c(c1)[C@@]1(c3ccccc3SC[C@@H]1C#N)N(C(C)C)CC2 962095199 YFFBQGXFEFRINN-HTAPYJJXSA-N 364.514 4.451 30 1 FIEF CC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]([C@H]4C[C@H]3[C@@H]3O[C@H]34)[C@@]1(Cl)C2(Cl)Cl 2356440093 NGPMUTDCEIKKFM-HWOVYOGASA-N 360.495 4.305 30 1 FIEF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)CC[C@@H]2O[C@]2(C)CCCC1(C)C 2356600634 RXOWAMFDTROMMX-RZQQEMMASA-N 350.455 4.023 30 1 FIEF COc1ccccc1Cc1ccc([C@@H]2C=C[C@@]3(CC(=O)C=C3C)C(=O)C2)o1 1864987 PFELQEDNUCWLOJ-HXOBKFHXSA-N 362.425 4.397 30 1 FIEF C=CC(C)(C)c1cc2c(c(O)c1OC)O[C@@H]1c3ccc(O)cc3OC[C@@H]21 15121047 MCHSWAWADDJEAG-KBXCAEBGSA-N 354.402 4.180 30 1 FIEF biogenic C=C[C@@](C)(O)CC[C@@]1(C)C2=C([C@H](OC(C)=O)[C@H](O)[C@H]1C)C(C)(C)CCC2 38298628 HEUKTFJGHNRGIR-OJFNDAAESA-N 364.526 4.159 30 1 FIEF C#C[C@H](C)Sc1cc(N2C(=O)OC(=C(C)C)C2=O)c(F)cc1Cl 103283298 NCPWAAXDTZXBCV-VIFPVBQESA-N 353.802 4.370 30 1 FIEF CCCOC(=O)c1[nH]c2ccc(OC)cc2c1/C=C/C(=O)c1ccncc1 299865968 UYIUMIAGZFCLKR-FNORWQNLSA-N 364.401 4.034 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(Cl)nc3[nH]2)c1 587229703 BUFOCBYMHLYCKB-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3ccccn3)nc2c1 587910134 LLPDMBZPGOLRGU-UHFFFAOYSA-N 360.804 4.082 30 1 FIEF C=C1CC[C@H]2CCC3=C([C@@H](CC(C)=C[C@H](OC(C)=O)C1)NC3=O)C2(C)C 2356610301 XUQXKZLEWMASSE-YQVWRLOYSA-N 357.494 4.226 30 1 FIEF Cc1ccc(Nc2nc3c(s2)Cc2cc(/C=C/C(=O)NO)ccc2-3)cc1 96923416 SUXHAXGVGYJGMS-WEVVVXLNSA-N 363.442 4.285 30 1 FIEF N#Cc1cccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c12 586999208 VUOYBJPESJSZJC-PLNGDYQASA-N 368.190 4.096 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1ccccc1Cl)[C@@H](C2)C3=O 587419807 LZVXEUBYIFILKX-AVYPCKFXSA-N 353.805 4.162 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(C#N)c2)N1 587716145 JBQLWTMLEWHOFM-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@@H](C)C4)[C@@]2(C)COC(C)=O 2356403412 HSIUAOZVUZQLOY-WDJVHQPTSA-N 354.446 4.165 30 1 FIEF CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C 2356753993 WDZPJYXYXAWZDI-QDGJQWLKSA-N 358.478 4.344 30 1 FIEF COC1=CC=C/C(=C2\N=C(Oc3cc(C)ccc3C)c3ccccc3N2)C1=O 103916492 RSWXEVNLLROGEH-OQKWZONESA-N 372.424 4.435 30 3 FIEF CN(C)CCO/N=C/[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 13471886 QLDOJGXGPYBGDM-RFJCEXLZSA-N 350.547 4.078 30 1 FIEF Cc1ccc(/C(=N/O)NC2CCC2)c(Oc2cccc3c2CCCC3)n1 72185652 SZXHJDCPGHVUOZ-UHFFFAOYSA-N 351.450 4.339 30 1 FIEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(N)=O)CC[C@@]23C)C1 83923092 FUOULFOOQYJMBZ-MYCQDKMLSA-N 373.537 4.191 30 1 FIEF in-vitro CCCC/C(=N\c1ccc(N)cc1)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O 101720998 LSOXQELUAOQYEX-MMTNMYCKSA-N 372.465 4.132 30 1 FIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 104076056 TXPAVDPHIWTZSH-CIJMEZBMSA-N 354.450 4.479 30 1 FIEF N#Cc1cc2[nH]c(-c3ccc4oc(=O)ccc4c3)nc2cc1C(F)(F)F 586916555 DLZNNKVRXLMGLZ-UHFFFAOYSA-N 355.275 4.227 30 1 FIEF N#Cc1cc2nc(-c3cc(F)cc([N+](=O)[O-])c3)[nH]c2cc1C(F)(F)F 587160065 FBHFDEDJKYTLLN-UHFFFAOYSA-N 350.231 4.168 30 1 FIEF C=C(CN(C)C)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1 587190774 NTPBMFGJHAYFNP-UHFFFAOYSA-N 366.303 4.325 30 1 FIEF C[C@H](c1ccc(N(C)C)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587197350 NRCZOSBYZUHKFX-LLVKDONJSA-N 369.266 4.415 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C#N)(c2cccc(F)c2)N1 587728776 FQBADVIGQGOXRH-BMLIUANNSA-N 363.205 4.029 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1C(F)F 587891559 AQKSNEBNFUMVPP-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF CN(c1ccccc1)[C@@H]1c2ccccc2N/C(=N\CCCCN)C1(C)C 13678604 PSUQUCUASWFFCH-HXUWFJFHSA-N 350.510 4.453 30 1 FIEF N#C[C@H](c1ccnc(NCCc2ccccc2)n1)c1nc2ccccc2s1 34282797 SCKGBURIWVFYFI-MRXNPFEDSA-N 371.469 4.396 30 1 FIEF CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(F)cc2)C[C@@H]1c1ccccc1 40937208 NPJMHDSJMKQRLZ-UYAOXDASSA-N 353.393 4.057 30 1 FIEF Cc1ccc(Oc2ncccc2/C(=N/O)N2CCC[C@H]2C)c2c1CCC2 72182752 OXQLTSKFUVYGNX-LYLVPTPKSA-N 351.450 4.291 30 1 FIEF O=C(CCCCCCc1nc2ccc(-c3cccc(F)c3)cc2[nH]1)NO 96914755 JLSBSYSJULTZQF-UHFFFAOYSA-N 355.413 4.367 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(F)c2)N1 587728779 FQBADVIGQGOXRH-QGHHPUGFSA-N 363.205 4.029 30 1 FIEF Cc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)o1 587733144 NXWBYLQNWCJYTR-BTDLBPIBSA-N 363.230 4.181 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(C#N)cc32)N1 587741774 PDAMJXUECFDYNB-JEOXALJRSA-N 371.253 4.184 30 1 FIEF COc1ccc(-c2sc3cc(OC)c(OC)cc3c2C#CCCO)cc1 36388968 URDFLFIOJKGTRY-UHFFFAOYSA-N 368.454 4.328 30 3 FIEF S=c1[nH]nc(-c2ccccn2)n1/N=C\c1c(Cl)cccc1Cl 13108311 XVZGGBMIHMNKKL-LSCVHKIXSA-N 350.234 4.192 30 1 FIEF N#Cc1ccc([C@](O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)c(F)c1 72185365 YRESKFMGHVGGOR-IBGZPJMESA-N 372.321 4.395 30 1 FIEF N#Cc1ccc(OCc2nc3cc(Br)cc(Cl)c3[nH]2)cc1 587190372 KPTJFQYEGYHXLT-UHFFFAOYSA-N 362.614 4.429 30 1 FIEF N#CCC[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573515 ZDYCVOWZAOSXED-GHTZIAJQSA-N 361.353 4.146 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1scnc1C1CC1 587899271 ZQTPGRRGDODRDD-UHFFFAOYSA-N 365.285 4.038 30 1 FIEF CC[C@@H](C)C=C(C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3 2356492211 YIEXBFWEBRLCNL-LLVKDONJSA-N 354.402 4.008 30 1 FIEF C/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC/C=C/C1=C(C)C(=O)[C@](C)(O)O1 34773219 XRIPEGMJVMSEPF-OHUKBYOESA-N 360.494 4.370 30 1 FIEF in-vitro CCCC(=O)C1=CCCC[C@@H]1S(=O)(=O)Cc1ccc(F)cc1Cl 40861642 IYUBMLMRBYNIRS-KRWDZBQOSA-N 358.862 4.242 30 1 FIEF CN1[C@H]2CC[C@@H]1/C(=C\c1ccccc1F)C(=O)/C2=C/c1ccccc1F 43774145 JDRBRETYDWGKPP-WZNHIYHGSA-N 351.396 4.477 30 1 FIEF C#CCn1c(-c2ccccc2)nc2c(N)nc(C#CCCCCCC)nc21 169352930 FTUPYMBDPZBKRS-UHFFFAOYSA-N 357.461 4.031 30 1 FIEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccoc2)c1 169718005 ZFKDPBBHTFVNAT-VQIMIIECSA-N 363.442 4.320 30 1 FIEF C[Si](C)(C)C#Cc1ccc(-n2[nH]c3c(cnc4ccccc43)c2=O)cc1 170011318 IUSZTHDZWFPNDM-UHFFFAOYSA-N 357.489 4.096 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCC(=O)O)c(C)c1 587903987 XWLPJWSFGFPGTR-UHFFFAOYSA-N 356.805 4.104 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(O)c2ccccc12 587910125 KZKLWRFJUJOXAW-UHFFFAOYSA-N 352.773 4.305 30 1 FIEF CC(=O)Oc1cc(C(=O)C=Cc2ccccc2)c(O)c2c1OC(C)(C)C=C2 2356768562 RWZUHBVFSIFGJG-UHFFFAOYSA-N 364.397 4.398 30 1 FIEF C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@@]2(C)CC=C(C(C)=O)C[C@@H]12)OC(C)=O 14768321 YGEUWLOZGLFPDL-CTWRKMMKSA-N 362.510 4.367 30 1 FIEF biogenic CCSC[C@](C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2n1COC 28817106 UFECQUCZZGABMJ-INIZCTEOSA-N 372.412 4.096 30 1 FIEF O/N=C(/c1ccnc(Oc2cc(Cl)ccc2Cl)c1)N1CCC=N1 72183136 OVNTVVOXDSSCOR-HKWRFOASSA-N 351.193 4.008 30 1 FIEF N#Cc1ccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)nc1 224551882 LSQNQBHOHDVTNS-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c[nH]c3cccc(Cl)c13)O2 587378277 BBKGBYLHZWDZCS-HXUWFJFHSA-N 365.820 4.486 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(-c2ccccc2)nc2cccnn12 587912039 DLCFBXMBKFQTFI-UHFFFAOYSA-N 359.816 4.458 30 1 FIEF CC(=O)O[C@@H]1CC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H]2O[C@]2(C)CCC=C1C 2356654182 WLRWBOFVTBFHGP-NXLVEIQXSA-N 374.477 4.174 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@@H](C)C[C@@H](C)C(C)=O)OC(=O)C=C(C)CO 2356806504 VUKPNDVBRSXSFD-IVGZAAIESA-N 352.515 4.471 30 1 FIEF O[C@@H](CNc1ccc(-c2ccccc2)cc1)CON=C(C1CC1)C1CC1 11422305 HEULEACPNLSMRD-NRFANRHFSA-N 350.462 4.319 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCC3)cc1)C2 40872984 AWHGPQJIJPFEKM-YBFXNURJSA-N 363.457 4.122 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNC)C1)[C@H](N)C=O 85544930 GIYAHDCKVSHGMU-JOANNUDWSA-N 372.597 4.173 30 1 FIEF biogenic,in-vitro C[C@@]12CC[C@@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169727170 HKPPGPOOCCOBDI-CALCHBBNSA-N 364.323 4.033 30 1 FIEF C=C(C)CO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353535 LDXVZBOOPBCUTQ-SJBKTWHCSA-N 368.404 4.384 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1O 587880523 PKEZPUHJCUBGGY-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(Cl)nc1O 587902795 PIXGRKVNNOPNHH-UHFFFAOYSA-N 373.033 4.265 30 1 FIEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@@H](C)CCC=C(C)CO)=CC[C@@]3(C)O2)C1=O 2356663704 RETJUHNLXFFREX-GDUHTRTMSA-N 360.494 4.099 30 1 FIEF O=C(C=C[C@H]1CCC=C[C@H]1CO)CCc1ccc(O)c(OC2CCCC2)c1 2356681894 KCKUEEAWIALEGN-MOPGFXCFSA-N 370.489 4.346 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccncc1 103522643 RKFUEICSKYIUBC-CTTYSIRESA-N 374.440 4.457 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[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 253635071 RNGDEOLZMRZQRM-OMCNTIPVSA-N 350.458 4.002 30 1 FIEF N#Cc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1C(F)(F)F 587016136 HBYZQGFNCXFGJL-CYBMUJFWSA-N 364.352 4.428 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(Cc3ccccc3[C@H]2C#N)N1 587738896 DHQDQHUNUJOPOX-VWCVUJCZSA-N 371.253 4.181 30 1 FIEF C[C@@H]1CCc2cc(-c3occc3C#N)ccc2N1C(=O)c1ccc(O)cc1O 653677636 FQMNWBLEFIAYPW-CYBMUJFWSA-N 374.396 4.211 30 1 FIEF Fc1ccc(/C=N/O[C@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1 27301342 GAVMQDYZFUKOSJ-KXDWNBDISA-N 363.314 4.232 30 1 FIEF CCCCCCC[P@](=O)(OCC)OCN1C(=O)c2ccccc2C1=O 36179276 YKHVVESVXSDNIU-VWLOTQADSA-N 367.382 4.457 30 1 FIEF CCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(SC)cc1 72112532 RNECSCHKPGSMKZ-OAQYLSRUSA-N 372.558 4.117 30 1 FIEF C[C@H](NC(=O)[C@@H](C#N)C(C)(C)C)c1ccc(OC(F)(F)C(F)F)cc1 103199059 AVWVYDMWNHVKBN-GXFFZTMASA-N 360.351 4.286 30 1 FIEF N#CC[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587332800 DNZYOTDEHZUVML-TZIWHRDSSA-N 363.344 4.292 30 1 FIEF N#CC[C@]1(c2ccc[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350829 YFXLWAXKKFIYNT-TZIWHRDSSA-N 362.360 4.027 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1O 587877820 IAXXUYOLISXGDY-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2ccn(CCC(=O)O)c2c1 587907844 VJMXPRFXVMRELA-UHFFFAOYSA-N 353.805 4.178 30 1 FIEF Cc1cccc(C#N)c1Oc1ccc2ncnc(Nc3ccn(C)n3)c2c1 45288670 LXXVOFSEARSYCJ-UHFFFAOYSA-N 356.389 4.079 30 1 FIEF N#Cc1cccc(NC(=O)Nc2ccnc3cc(C(F)(F)F)ccc23)n1 63540298 YNUMBZPWLHDVEX-UHFFFAOYSA-N 357.295 4.164 30 1 FIEF CC/C1=C/C=C/[C@H](O)C/C=C\CC#CCCCCc2cc(=O)cc(o2)O1 140404150 XZVSUPMXFGXKHL-QFZHDCBHSA-N 354.446 4.296 30 1 FIEF CCN1C(=O)C[C@@H](c2nc3cccc(C#N)c3[nH]2)[C@@H]1c1ccccc1Cl 587062071 RMWGYCXRGLOWAG-KUHUBIRLSA-N 364.836 4.165 30 1 FIEF Cc1ccc(-c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1C#N 587187362 GCLMLELJWQUOIR-UHFFFAOYSA-N 357.167 4.081 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccccc3)[C@H](C)[C@@H]21 1772656468 CDMQHQXIQJWUCR-PQELLVMMSA-N 354.446 4.156 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NC)C1=O 2356715462 XQQSHLVZAKUOGJ-GCPVUHDESA-N 357.494 4.243 30 1 FIEF COCC(=O)O[C@H]1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1 27877548 NGKCLWNJSQZNFW-UCPLLFFYSA-N 358.437 4.362 30 1 FIEF O=C(/C=C/c1cc(Br)c(Br)[nH]1)c1ccccc1O 96910052 YNUHHUNARMDMTK-AATRIKPKSA-N 371.028 4.141 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(OCC#N)cc1)CC2=O 587468875 KRKVDNZQYDNPRJ-NRFANRHFSA-N 351.402 4.128 30 1 FIEF O=NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897855 XYFFIRZLHJSQBX-UHFFFAOYSA-N 367.257 4.032 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c2c(c1)CCC(=O)N2C 587908279 XPUXDNKMKMCUHO-UHFFFAOYSA-N 360.240 4.311 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCNc1ncccc12 963198722 WPIQLRMKTYEAQJ-LADGPHEKSA-N 366.468 4.264 30 1 FIEF N#Cc1cccc(COc2cccc([C@H]3NCCc4ccc(O)cc43)c2)c1 963351195 FPZGNYMPJBQARK-HSZRJFAPSA-N 356.425 4.078 30 1 FIEF CO[C@@H]1CCC2=C(C[C@@H]3C([C@H](C)CCC=C(C)CO)=CC[C@]3(C)O2)C1=O 2356663705 RETJUHNLXFFREX-HBPKQZLHSA-N 360.494 4.099 30 1 FIEF O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccncc2)(C(F)(F)F)O1 5933645 BMNWRJUXFAOAKH-OAHLLOKOSA-N 352.699 4.106 30 1 FIEF COc1cc(COc2ccc(OCCCC#N)c(C(C)=O)c2)cc(OC)c1 28222756 GKBLJGJUCOGKLA-UHFFFAOYSA-N 369.417 4.168 30 1 FIEF CC1(C)C(=O)N(Cc2nc3ccccc3n2CCCC#N)c2ccccc21 28824406 GCIBHFXPJDWBCP-UHFFFAOYSA-N 358.445 4.164 30 1 FIEF CC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCCc2ccccc21 100552373 GNWLBRSNKKMSHR-DYTRJAOYSA-N 372.266 4.216 30 1 FIEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C\C[C@@H](OC(C)=O)/C(C)=C\C[C@H]12 169369905 RMBPSPOHCQUDAH-RZFYYPOMSA-N 374.477 4.030 30 1 FIEF CSc1ccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)cc1 200834341 INZXJBKLANVPFS-UHFFFAOYSA-N 350.399 4.142 30 1 FIEF N#Cc1cc2[nH]c(C3=Cc4cccc(O)c4OC3)nc2cc1C(F)(F)F 586906843 ANVWXFAAGSSLNA-UHFFFAOYSA-N 357.291 4.092 30 1 FIEF CC(C)(C)C[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568251 HBVGNIUXUOZYQB-UWJYYQICSA-N 351.402 4.442 30 1 FIEF N#Cc1c(-c2ccccc2F)[nH]c2c1c(Br)cc1n[nH]cc12 587622552 PLHMPBVDZBJBCA-UHFFFAOYSA-N 355.170 4.484 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(C#N)c2)N1 587734226 RFZVVNKPKZOKEG-BBATYDOGSA-N 359.242 4.258 30 1 FIEF Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587735662 WOQKTRDIWPXSBX-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1c(F)cc(C#N)cc1[N+](=O)[O-] 963228135 KTBVNBTUZSCEBA-RNODOKPDSA-N 353.397 4.352 30 1 FIEF CCOC(=O)C1=C(Nc2ccc3cc4ccccc4cc3c2)SCC1=O 101701178 RTSOHJYTSZZSNW-UHFFFAOYSA-N 363.438 4.496 30 1 FIEF C[C@]12CCC(=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 118933042 BAOTVTWAXDKNIQ-DLNQIPSPSA-N 364.485 4.082 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1 169355709 YZLNTXPCAPBKHZ-IZZKEVOASA-N 362.469 4.099 30 1 FIEF Cc1c(Br)cc2[nH]c(C=NOCc3ccccc3)nc2c1C 587190611 PSFWESUFRCYFFR-UHFFFAOYSA-N 358.239 4.493 30 1 FIEF N#CC[C@]1(c2ccoc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338627 QRFOUCHRWRJANE-TZIWHRDSSA-N 363.344 4.292 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCCCC4)c(C#N)c1)[C@@H](C2)C3=O 587440995 CMZOZELGVITDJZ-FDDCHVKYSA-N 374.440 4.046 30 1 FIEF CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)([C@@H](F)C#N)CC2=O 587464063 HOMOPMYCOAXMNA-PZJWPPBQSA-N 369.392 4.076 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)ccc1Cl 587880233 UGKDUDMIVNKZEV-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@H]2C1(C)C)C(=O)C(C(C)C)=C(O)C3=O 2356488819 ARWBDZSFVQLSJE-SMASLZHESA-N 374.477 4.071 30 1 FIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@]2(C)C(=O)CC=C(C)COC(C)=O 2356519896 SKOAWDUTRYLJOB-XRYRHKQGSA-N 360.494 4.385 30 1 FIEF C[C@@]1(Oc2cccc(C#N)c2)CCN(Cc2ccccc2OC(F)F)C1 61895682 JBAPWHUMDIEUJI-HXUWFJFHSA-N 358.388 4.203 30 3 FIEF C=CC(C)(C)c1cc2c(c(O)c1OC)O[C@@H]1c3ccc(O)cc3OC[C@H]21 15121049 MCHSWAWADDJEAG-RDTXWAMCSA-N 354.402 4.180 30 1 FIEF biogenic COc1ccc(/C=C/C(=O)c2cccs2)c(CN2CCCCC2)c1O 40917686 YERXRSOYFALVTQ-VQHVLOKHSA-N 357.475 4.344 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3cccs3)ccn2)cc1 72183591 UCMORJBVQUMOAC-UHFFFAOYSA-N 369.446 4.260 30 1 FIEF CCOc1cc2c(cc1C(=O)/C=C/c1ccc(OC)c(O)c1)OCS2 114996907 BZBYKBRLMBPDIW-GQCTYLIASA-N 358.415 4.138 30 1 FIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)C)[C@H](OC)O[C@@H](OC)[C@@H]12 2356433502 LKDFPVGNFJBDEC-VBCWZRPASA-N 362.510 4.380 30 1 FIEF Cc1cccc(CN2CCN(C/C(O)=N/[C@@H]3CCC[C@@H](C)[C@@H]3C)C2=O)c1 4930697 SSQOPCFKSUCLLV-ZIFCJYIRSA-N 357.498 4.014 30 1 FIEF O=c1cc(C(F)(F)F)c2cc(NCC(F)(F)C(F)(F)F)ccc2[nH]1 14968387 MQBLULJCBDOPJS-UHFFFAOYSA-N 360.204 4.156 30 1 FIEF CCCCCCCCNC(=O)c1c[nH]c2cc(Cl)c(F)cc2c1=O 43328087 MJEPSSPSJCNJJY-UHFFFAOYSA-N 352.837 4.411 30 1 FIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc([N+](=O)[O-])cc2)c1 59701677 LOODWCXDPQQAPY-IBGZPJMESA-N 351.406 4.031 30 1 FIEF C=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](O)/C=C(/COC(C)=O)CC[C@H]1O 169296188 GLBQKJFXGBBJNG-FMLVVCRTSA-N 362.510 4.247 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@H]2CCC3=CC(=O)CC[C@@]3(C)[C@H]12 299813142 IWRPVTXREVYBHT-OYIIHGHGSA-N 372.505 4.265 30 1 FIEF C[C@@]1(/C=N/Nc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587581922 XWKTZMMAXHMPLC-ZBXNVRSJSA-N 374.396 4.210 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(C#N)c(F)c2)N1 587726259 WMRNGCFLJLDGGX-HUTHGQBESA-N 363.205 4.223 30 1 FIEF CN(C)c1cccc([C@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c1 963116330 WMNHYXKGOWHIIO-IBGZPJMESA-N 360.288 4.362 30 1 FIEF 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]1C=O 2356395872 WKQRHRZRGKPYRA-DUQCLVLKSA-N 358.478 4.063 30 1 FIEF COC(=O)c1cc(C)n(/C(=N\c2ccc(Cl)cc2)c2ccccc2)n1 29324253 NCQVLHRQALVSLY-UZYVYHOESA-N 353.809 4.258 30 1 FIEF COC(=O)[C@H]1C(O)=C(/C=N/c2ccc3ccccc3c2)C(=O)CC1(C)C 101570339 ACBQKYZKHXCMSW-FNLSEGDXSA-N 351.402 4.142 30 1 FIEF COC(=O)[C@@H]1C(O)=C(/C=N/c2cccc3ccccc23)C(=O)CC1(C)C 101570463 ZYTUYIMXECTBIT-YPKZHZFPSA-N 351.402 4.142 30 1 FIEF C[C@@H]1CC[C@@](CCC#N)(C(=O)O)[C@]12NCCc1cccc(-c3ccccc3)c12 962667297 NNCXASSSXWMZDX-CQLNOVPUSA-N 374.484 4.499 30 1 FIEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C=CC1=CC(=C(C)C)OC1=O 2356690136 NOBUCQWGEOIPGK-XRYGDTNYSA-N 372.505 4.062 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C=CC=C(C)C(=O)C[C@H]2[C@](O)(C(C)C)CC[C@@]12C 2356792066 JGYWFEGGXKXYQG-GXRSIYKFSA-N 360.494 4.143 30 1 FIEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@H](/C(O)=N/c2cccnc2)O3)c1 61896200 LUOLZXXQXHCDCH-LJQANCHMSA-N 374.400 4.343 30 3 FIEF N/C(=N\C(=O)c1ccc(Cl)c(Cl)c1)NCCCCc1ccccc1 26845967 HXRGKALAMOSVRR-UHFFFAOYSA-N 364.276 4.061 30 1 FIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(C#N)cc1)c1ccc(=O)[nH]c1C2 45358427 LPKDSVJIZOGWMR-FWVVDGPASA-N 355.441 4.030 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccc(Cl)cc1)c1ccccn1)C2 299811642 MFGXXKVCRVIYTD-CMKODMSKSA-N 355.869 4.454 30 1 FIEF CC(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889944 HEZOKOCTZXTNDS-UHFFFAOYSA-N 361.272 4.222 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2c(O)nc(C)nc2cc1Cl 587908893 LGNBCDAKMHKZFK-UHFFFAOYSA-N 359.212 4.359 30 1 FIEF COc1cccc(OC)c1Oc1cnc(N)c(Nc2ccc(C#N)cc2)c1 1857760412 GQJFUUKDIVXZHJ-UHFFFAOYSA-N 362.389 4.089 30 1 FIEF C=C(c1[nH]c2ccccc2c1COC)[C@@H]1CCN(C(=O)OC)CC1=CC 2356462543 WNPGPJRHDMTHIO-INIZCTEOSA-N 354.450 4.362 30 1 FIEF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)[C@H](O)[C@H]2O[C@@]12C 2356649476 NMEGHQQRWKBPQO-KFKBYAQPSA-N 360.494 4.117 30 1 FIEF O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2ccccc2)no1)NO 28701778 JRGFKVWNNKXSGS-QGZVFWFLSA-N 357.454 4.466 30 1 FIEF CC(C)C[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40849214 LUERLKCMAMMACP-NRFANRHFSA-N 372.486 4.432 30 1 FIEF C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@@H]2c1ccncc1 100703492 ATOUIBKNTMFEPU-AWEZNQCLSA-N 366.446 4.069 30 1 FIEF COc1ccccc1Oc1ncccc1/C(=N/O)N1[C@@H](C)CCC[C@H]1C 101823904 DANQKAYNCIVDCD-XFTYPWRXSA-N 355.438 4.281 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CC(F)(F)C2)N1 587722914 UKFNDXALOHHXJL-JDNHERCYSA-N 373.216 4.277 30 1 FIEF C=CCOc1ccc(OCC=C)n1-c1cccc(C2=NC(C)(C)CO2)c1 587935709 PUTCWTGTSUDOMY-UHFFFAOYSA-N 352.434 4.162 30 1 FIEF Cc1c(C#N)c(=O)oc2cc(OCc3ccccc3Br)ccc12 1772586371 UPYDTRMWIMLIRN-UHFFFAOYSA-N 370.202 4.315 30 1 FIEF Cc1c(C#N)c(=O)oc2cc(OCc3ccc(Br)cc3)ccc12 1772651680 BIGMVPGNLCXHRW-UHFFFAOYSA-N 370.202 4.315 30 1 FIEF CCCCCCCO/C(O)=C1/C(C)=Nc2ncnn2[C@@H]1c1ccncc1 104115946 PCXZLLLHGLWGHZ-FXBHHXAOSA-N 355.442 4.125 30 1 FIEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 118919416 METQSPRSQINEEU-MHHSYGBLSA-N 366.501 4.306 30 1 FIEF CCCOc1cccc(-c2cn(-c3ccc(C(=O)O)c(O)c3)cc2C#N)c1 200845942 RZOKEYMLKFXEQS-UHFFFAOYSA-N 362.385 4.209 30 1 FIEF Cc1cnc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c1 587090065 JFBCSLDIJQAPTI-UHFFFAOYSA-N 351.172 4.191 30 1 FIEF C=CCc1cccc2nc(Cc3ccc(NC(=O)c4cnoc4C)cc3)[nH]c12 587245292 TVUWSDFYXJUOCX-UHFFFAOYSA-N 372.428 4.431 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1sccc1-n1cccc1)O2 587410013 KIUNWCWSXUNDFG-HXUWFJFHSA-N 363.442 4.204 30 1 FIEF Cc1cc(C)cc([C@@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587604606 XIDHCBUGKOSGON-NZQKXSOJSA-N 374.392 4.065 30 1 FIEF C#Cc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587816541 ZJGHFKNMVMGDOU-HXPMCKFVSA-N 358.254 4.367 30 1 FIEF COc1ccc2[nH]cc(CCNc3cc(-c4cccc(C#N)c4)ncn3)c2c1 4266300 DSXFWBBIPMUQDK-UHFFFAOYSA-N 369.428 4.160 30 1 FIEF O=C(CCCCCCc1ncc(-c2ccc(Br)cc2)o1)NO 13554050 ATGGKVXMUBETTA-UHFFFAOYSA-N 367.243 4.103 30 1 FIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@H]3CC[C@@]21C 13651810 XBUYXFCVYBEJCF-KZALKQEWSA-N 366.501 4.414 30 1 FIEF CCCCCCOc1ccc(/C=C2/Oc3c(ccc(O)c3O)C2=O)c(O)c1 27426897 QNXCSKWBDBRZBW-WOJGMQOQSA-N 370.401 4.379 30 1 FIEF COc1ccc(Oc2cc(/C(=N/O)N3[C@@H](C)CCC[C@H]3C)ccn2)cc1 72101966 JXEIBXWDBREKAK-RNHGDLTASA-N 355.438 4.281 30 1 FIEF CCC(=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 299804618 QTTRZHGPGKRAFB-SFGLCEKSSA-N 370.533 4.497 30 1 FIEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)c(O)c2)cc1CC=C(C)C 299828180 LSXKKBWGLFMMGT-VMPITWQZSA-N 354.402 4.217 30 1 FIEF COc1cc([C@H]2C(C(C)=O)=C(C)N=C3Sc4ccccc4N32)ccc1O 473247718 GJKGFROXICAQSH-IBGZPJMESA-N 366.442 4.287 30 1 FIEF C=C[C@]1(C)CC2=C(C(=O)[C@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 685935679 XAYVLUVWBBOCRT-MQYXYMALSA-N 358.478 4.185 30 1 FIEF biogenic,in-vitro COc1ccc(-c2cnc3[nH]cc(C#Cc4cccnc4)c3c2)cc1OC 1857541053 CJTVDIBZBUWIFC-UHFFFAOYSA-N 355.397 4.042 30 1 FIEF C[C@@H](Sc1nc2ncccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O 2382231156 JDPDDSUGZNYDNF-GFCCVEGCSA-N 374.425 4.011 30 1 FIEF C=C1C(=O)C2=C[C@@H]1CCC(=O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]2OC(C)=O 14508924 HTNGGVARAVBBLP-VXCZRNDOSA-N 358.478 4.185 30 1 FIEF biogenic,in-vitro N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3ccccc3)c2n1 14977810 XWFQZSCSHNDSBG-UHFFFAOYSA-N 374.835 4.012 30 1 FIEF N#CCCCOc1ccc(-c2cn[nH]c2-c2cc(Cl)c(O)cc2O)cc1 28462759 UHKRMOCPTKJVBO-UHFFFAOYSA-N 369.808 4.491 30 1 FIEF C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@H]1c1ccc(O)cc1Cl 40420820 WOXKYLUKPGPICT-ZWKOTPCHSA-N 361.228 4.164 30 1 FIEF O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCC1 71333275 UDEPNGDKRHIBAV-UHFFFAOYSA-N 350.849 4.076 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Br)c(C#N)c1)O2 587375060 BPTBMBXVKUBUQD-GOSISDBHSA-N 371.234 4.092 30 1 FIEF COc1cc2c3c(c1)O[C@@](CCC#N)(c1ccc(Cl)cc1)[C@@H](C2)C3=O 587418562 BZZKWJUGVORMQW-JXFKEZNVSA-N 353.805 4.295 30 1 FIEF CCCCCCCOc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587559273 HSJNNIFFZJHQRG-UHFFFAOYSA-N 353.422 4.452 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(C#N)c2)N1 587729448 CRLBQIOISJECAZ-BBATYDOGSA-N 359.242 4.258 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)c3ccccc32)N1 587832685 ZXFHPYWQELJKLA-WLRWDXFRSA-N 372.237 4.119 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1 587906983 BIBZBAVLXXRPQL-UHFFFAOYSA-N 353.805 4.165 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(C(C)=O)c(=O)oc2c1 587908203 WCYLEHOAMLZTBG-UHFFFAOYSA-N 352.773 4.057 30 1 FIEF COc1ccc(C(=O)/C=C\NOCc2ccc(Cl)cc2Cl)cc1 957589327 NUHRCFFOKSCDCJ-HJWRWDBZSA-N 352.217 4.420 30 1 FIEF C=C(C)[C@@H]1Cc2cc3c(cc2O1)OC[C@H]1c2ccc(OC)c(OC)c2O[C@@H]31 2356587226 CLCLFKDEXVVDGI-KNBMTAEXSA-N 366.413 4.193 30 1 FIEF CN(C)c1ccc(C(=NNc2cccc(C(=O)O)c2)c2ccccc2)cc1 2356806834 AIDSDSYINVCUMP-UHFFFAOYSA-N 359.429 4.315 30 1 FIEF COc1ccc(N2C(=O)c3ccccc3N/C2=C\C=C2C=CC(=O)C=C2)cc1 13119245 XCYRWCPRLGTIPC-PXLXIMEGSA-N 370.408 4.230 30 3 FIEF Cc1nnc([C@@]2(C)CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC#N)o1 5822685 MSUKZWYMQILIBD-QWSDNZPMSA-N 355.482 4.073 30 1 FIEF CCCCCCCCCCCCCC(=O)O[C@@H]1CCC(=O)O[C@H]1CO 34799944 CYZQSJDYZVYMPX-MSOLQXFVSA-N 356.503 4.297 30 1 FIEF Cc1cc(C(=O)N2CCC[C@@H]3c4cc(C#N)ccc4C[C@@H]32)cc2c1CC=N2 100621246 IISZYXYYWTYIBO-KNQAVFIVSA-N 355.441 4.070 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2C=C[C@H](C#Cc3ccccc3)O[C@H]2CO)cc1 253983049 UIOXIHUCXIOCPQ-WWNPGLIZSA-N 362.469 4.099 30 1 FIEF N#Cc1cc(F)ccc1-c1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O 587157555 BAUPTQCMNPCCAX-UHFFFAOYSA-N 367.339 4.016 30 1 FIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c(O)c2[nH]1 587190331 HWEDOUJDDSSPIU-SECBINFHSA-N 358.195 4.043 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1c[nH]c3cc(Cl)ccc13)O2 587379993 NMRZLIGJKCGRPF-HXUWFJFHSA-N 365.820 4.486 30 1 FIEF C[C@H](C#N)c1c(-c2cccnc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623973 VBHPMBHNLQDIEI-SECBINFHSA-N 366.222 4.496 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccccc2F)N1 587727276 NGRVXKSTIJXMKS-BMLIUANNSA-N 363.205 4.029 30 1 FIEF Cc1ccc(F)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893941 KUCDEEIZFUZUQN-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF C=C1CCCC[C@@]23N(C(=O)NCC)CC[C@@]12c1c(C)cc(C)cc1N3C 1772608208 VMGPNJGLGSXQSQ-FCHUYYIVSA-N 353.510 4.253 30 1 FIEF Clc1cccc(CO/N=C2\c3ccccc3CC[C@@H]2Cn2cncn2)c1 101716441 KUFGZSTZNNRFOO-BJUXRVGASA-N 366.852 4.115 30 1 FIEF CCCOC[C@H](N)Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587904368 JYQPQXFFRRWPSV-HXUWFJFHSA-N 357.881 4.045 30 1 FIEF CC[C@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587925653 DSPJLZWALXJJPM-LLVKDONJSA-N 356.813 4.042 30 1 FIEF C#CCCCCCCCCCCC[C@@H](C[C@H](CO)OC(C)=O)OC(C)=O 2356404278 IZZMHMQKCUHJNR-LEWJYISDSA-N 368.514 4.157 30 1 FIEF Cc1nc(N/N=C/c2c(O)ccc3ccccc23)cc(N2CCCCC2)n1 4595623 KCYWCVUWROFTHJ-HYARGMPZSA-N 361.449 4.080 30 1 FIEF CC1(C)CC(=O)C2=C(C1)N(Cc1ccccc1)CN(Cc1ccco1)C2 20070509 WPKYNDPFDOUJML-UHFFFAOYSA-N 350.462 4.198 30 1 FIEF N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@@H]4CO)ccc3c2)cc1 28901267 CFEZMRAKKACDRJ-XMMPIXPASA-N 356.469 4.378 30 1 FIEF N#CC1C=CC(=Nc2nc(Nc3cc(C4CC4)[nH]n3)c3ccccc3n2)C=C1 58631667 SEECYRBHJSWALR-UHFFFAOYSA-N 367.416 4.312 30 1 FIEF in-vitro C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc(C#N)c2)N1 587727160 ATGCIMDPEPXUAW-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF C[C@@H](Sc1nc2cnccc2n1-c1ccc(C#N)c2ccccc12)C(=O)O 2382221713 GRNICFCNXVZJHX-GFCCVEGCSA-N 374.425 4.011 30 1 FIEF COc1ccc(-c2cc(C#N)c(OC)nc2-c2ccc(N(C)C)cc2)cc1 13473204 AYNPWYKDGMIBKJ-UHFFFAOYSA-N 359.429 4.370 30 1 FIEF CCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@@H]1CCC(=O)O1 34800431 BEHAKHOFPZFCNZ-ROUUACIJSA-N 356.503 4.297 30 1 FIEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(O)cc3)no2)cc1C 45261471 ZCHZRXOVOSWEOH-UHFFFAOYSA-N 350.374 4.088 30 1 FIEF 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 49803108 GPYIOUIOOLOMBI-WPNCPMOGSA-N 360.542 4.176 30 1 FIEF Cc1ccc(S(=O)(=O)/N=C(/Cc2ccccc2)N(C(C)C)C(C)C)cc1 101923384 HKYCOXJRVDKKFG-DQRAZIAOSA-N 372.534 4.444 30 1 FIEF O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@H]2[C@@H]3C=C[C@H](C3)[C@H]12 102979371 JXTBELKWIIAVQB-UNGCPHIMSA-N 362.266 4.141 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@@H]3O[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 238787904 VAIRPKPEPRJXML-MIHHCHAKSA-N 374.477 4.030 30 1 FIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@]3(COC(C)=O)O[C@H]3C[C@H]12 254142655 FZPXORVKUGLVCP-XWSHUIEDSA-N 374.477 4.032 30 1 FIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587880846 DZRQENAEYJLQEW-UHFFFAOYSA-N 374.267 4.079 30 1 FIEF N#CCCC[C@@]1(c2ccc(C(F)(F)F)cc2)NCCc2ccc(O)cc21 963353369 RJWZNLHFUURLMM-IBGZPJMESA-N 360.379 4.494 30 1 FIEF C=CCC1=C[C@]2(OC)[C@H](C)[C@@H](c3ccc4c(c3)OCO4)O[C@@]2(OC)CC1 2356695909 BIOOBLCSDJRYEN-LYARXQMPSA-N 358.434 4.147 30 1 FIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(SC(C)C)cc2)s1 8582042 HHBBKIQALJAXAL-CYBMUJFWSA-N 360.504 4.312 30 1 FIEF COc1cc(N/C(=N/c2nccs2)NC(C)(C)C)c2ncccc2c1 26144045 ADNKXOLIUCYXMP-UHFFFAOYSA-N 355.467 4.188 30 1 FIEF CN1C/C(=C\c2cccs2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c2C1 26730776 UVZQXAKBCIKLBZ-XYOKQWHBSA-N 365.483 4.023 30 1 FIEF CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC)c(Cl)c1Cl)C2 27983228 HQPJLRVKFIVYCB-SFHVURJKSA-N 369.244 4.244 30 1 FIEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1c(O)[nH]c2ccccc2c1=O 96938803 GXYFGKRFLYJZPH-JXMROGBWSA-N 359.303 4.149 30 1 FIEF O=C1N/C(=N\c2cccc(Cl)c2)S/C1=C\c1ccccc1[N+](=O)[O-] 103204549 OBDWYCAAIQXBMQ-ZSOIEALJSA-N 359.794 4.140 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C#N)c(S)nc1C)CC2=O 587491572 LKJUJQQTLVKTBB-HXUWFJFHSA-N 368.458 4.089 30 1 FIEF N#Cc1ccc2c(c1)[C@@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574514 XEAOSYYKXIVYDG-NZQKXSOJSA-N 369.376 4.067 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cccc(C#N)c32)N1 587738727 CCOSELZARHRJIK-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1Cl 587889829 ZEJMLHAKJPKNAZ-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C(=O)O)C(C)C)cc1 587907289 JBMFFFORXQBXPW-LJQANCHMSA-N 358.821 4.236 30 1 FIEF CCOC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cn2c1 587913179 YBVQYMBHMBBBIL-UHFFFAOYSA-N 353.805 4.178 30 1 FIEF CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc(C)cc3)cc2)ccn1 1772634206 WPPRYPUSOKGXEJ-KPKJPENVSA-N 372.424 4.438 30 1 FIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C(F)(F)F)cc2)[C@@H]1C1CCCCC1 34282452 AEOUXLOMXHQQGV-MRXNPFEDSA-N 367.367 4.402 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2[C@H](/C=C/C#Cc3ccccc3)OC[C@H]2O)cc1 36384624 YZLNTXPCAPBKHZ-XZKZSNGLSA-N 362.469 4.099 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 40663117 XVGLAYGZARFXSO-MQHOIAOTSA-N 373.493 4.206 30 1 FIEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\Nc2ccccn2)cc1 61887364 XTCJUUPOEIFRFK-IWIPYMOSSA-N 369.428 4.389 30 1 FIEF N#Cc1ccccc1SCc1nc2ccc(Br)c(O)c2[nH]1 586964452 DCLUPJJPFMPAIG-UHFFFAOYSA-N 360.236 4.195 30 1 FIEF C#C[C@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602687 KYNNOZWIIFGDAW-ZJSXRUAMSA-N 370.404 4.359 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1CS 587897301 ZLGPQUPBUFQEQL-UHFFFAOYSA-N 364.297 4.134 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(OC(F)(F)F)c1 587914397 DQUUNEMFIHXYDG-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF CC(=O)O[C@]1(C)CCC=C(C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)C[C@@H]3O[C@@]3(C)[C@@H]21 2356620970 KHIPJUCFZWYTTF-FVDSRFTMSA-N 362.510 4.272 30 1 FIEF CC=C(C)[C@H](O)[C@H](C)C=CC=C(C)CCC=CC1=C(C)C(=O)[C@](C)(O)O1 2356694235 XRIPEGMJVMSEPF-PIPMEXSNSA-N 360.494 4.370 30 1 FIEF Cc1cn2cc(C(=O)N3[C@@H](C)CC[C@H]3C)cc2c(C#Cc2ccsc2)n1 29124917 MGKRPTJDOYYMDJ-IYBDPMFKSA-N 363.486 4.117 30 1 FIEF COc1cc(O)c(C(=O)/C=C(\O)c2ccccc2)c(O)c1CC=C(C)C 102943546 HMQRDNHFLNJCIX-WJDWOHSUSA-N 354.402 4.397 30 1 FIEF N#Cc1ccccc1Oc1ccc(Cn2cc(C3CCCC3)nn2)cc1O 584905740 JZCMMIRMZDKLJY-UHFFFAOYSA-N 360.417 4.354 30 1 FIEF in-vitro C#Cc1ccc(F)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587729101 UWLQSJNDKSPGRK-XTZNXHDOSA-N 362.217 4.332 30 1 FIEF C=CCCO[C@@H]1CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587813714 WPHZIDMPASNTDD-KHIZAZIESA-N 354.263 4.073 30 1 FIEF CCOC(=O)c1ccc2nccc(C#Cc3cc(Cl)ccc3OC)c2c1 587911187 MRSQMLBRFPXAJY-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(Cl)nc(Cl)c1-2 587911243 OJLBKOGRZJUBDB-UHFFFAOYSA-N 352.608 4.278 30 1 FIEF C=C[C@H](C)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 2356446495 KTEZAHZCOCTCFS-VZKGRTKSSA-N 364.526 4.303 30 1 FIEF C=CCN(C)[C@@H]1CCCC[C@@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1 27617883 GDNBLUZXQJUKDW-SJORKVTESA-N 355.309 4.494 30 1 FIEF Cc1cccc(NC(=O)[C@@H](C)SC2=CC(=O)c3ccccc3C2=O)c1 28461813 TYSVEOKOSUKSPD-CYBMUJFWSA-N 351.427 4.018 30 1 FIEF CCCCCCCCCCN1C(=O)C2CC(c3ccc(N)cc3)(C2)C1=O 36289276 DDJKKIKJQNRBPR-UHFFFAOYSA-N 356.510 4.426 30 1 FIEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1cc([N+](=O)[O-])ccc1O 169686835 MFBPRVGGFDNRGI-VCHYOVAHSA-N 354.391 4.208 30 1 FIEF C[C@@]12C(=CC(=O)[C@H]3C[C@@H]31)[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 194818758 FXLVZEFEJCTHMH-GNADOOEKSA-N 366.501 4.306 30 1 FIEF C=C(c1c(OC)cc(O)c2c(=O)c3ccc(OC)c(O)c3oc12)C(C)C 238775484 HVOHWYIKLLUQDC-UHFFFAOYSA-N 356.374 4.044 30 1 FIEF Cc1cc(F)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120472 KMQIQSXUCMVOJO-UHFFFAOYSA-N 352.213 4.438 30 1 FIEF N#Cc1ccc(CC[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570385 IOZWIFCLZNEBPM-CTNGQTDRSA-N 371.392 4.227 30 1 FIEF C[C@]1(C#Cc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602083 ISERSRMMJXZWAN-NZQKXSOJSA-N 356.377 4.164 30 1 FIEF N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1cc(-c2ccc(F)cc2)on1 1772576573 GROVNCAIWQTYHA-XQNSMLJCSA-N 368.755 4.308 30 1 FIEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@]1(C)O[C@@H]21 2356641441 PTHKHRXTRBUUGO-JRHPMUGDSA-N 374.477 4.030 30 1 FIEF C=CCN1[C@@H](C)[C@@H](c2ccccc2)Oc2c(Cl)cccc2S1(=O)=O 96021244 APKKQWHMADTGLN-GUYCJALGSA-N 363.866 4.039 30 3 FIEF CC(/C=N/OCCN)=C\[C@H]1CC[C@]2(O)C[C@@H](C3CCCCC3)CC[C@]12C 13471900 INNZZEIMHVLILC-GRUIDRMOSA-N 362.558 4.422 30 1 FIEF C=C(C)CO[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 26494992 NHTHXZVTVJEHNY-SWMJRZLBSA-N 374.521 4.199 30 1 FIEF C/C=C(\C)[C@H](O)[C@H](C)/C=C/C=C(\C)CC/C=C/C1=C(C)C(=O)[C@@](C)(O)O1 34773215 XRIPEGMJVMSEPF-UGYLKHSJSA-N 360.494 4.370 30 1 FIEF in-vitro N#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1 40952564 AQSMXTCYTUNCFB-UHFFFAOYSA-N 361.449 4.247 30 1 FIEF CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3)c2C)C(=O)N1CC 73316353 ZBLDEBHNTHVKJN-HNPUNDFXSA-N 367.518 4.465 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(C(F)(F)F)ccc3C(=O)O)nc2c1 587108034 GJFZPHYBKFVWKX-UHFFFAOYSA-N 365.698 4.472 30 1 FIEF O=C1C=C(NCc2ccc(F)c(C(F)(F)F)c2)C[C@H](C(F)(F)F)C1 1857547413 PMJGXCINRXVDPD-VIFPVBQESA-N 355.253 4.359 30 1 FIEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(C)cc1C)C(C)C 72102769 GLMADQAQOXVAOL-ATJXCDBQSA-N 371.481 4.292 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)SCC)[C@@H]1CC 100086435 NXOMFMQLVYWOMG-HNNXBMFYSA-N 359.491 4.144 30 1 FIEF C=CCN(CC=C)C[C@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103174850 IHRGMQHAUKJNKI-CQSZACIVSA-N 351.281 4.043 30 1 FIEF Fc1c(F)c(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(F)c(F)c1S 587134106 HXWIXRHUKGNYEX-UHFFFAOYSA-N 367.249 4.489 30 1 FIEF CNc1ccc([C@@H]2c3ccccc3N/C(=N\CCCCN)C2(C)C)cc1 13678616 DTQCHPMLUUYVOI-HXUWFJFHSA-N 350.510 4.449 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCC3(C)CC3)cc2)cc1 113413642 UPWUPKXMMCYFDH-GOSISDBHSA-N 361.485 4.332 30 1 FIEF N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1-c1cccc2c1OC(F)(F)O2 200827113 HVQMQVQPYPJEGE-UHFFFAOYSA-N 368.295 4.036 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@H]2[C@H](/C(C)=C\C=C\C(C)(C)O)CC[C@]12C 238746876 IHIQGDFNEWQSEQ-SLHAXJSXSA-N 362.510 4.175 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cc([N+](=O)[O-])ccc3N3CCCC3)nc2c1 587270490 ZTRSFHPPZUAWQG-UHFFFAOYSA-N 367.796 4.263 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)c4ccccc14)[C@@H](C2)C3=O 587430991 LJTRVZNOZXYQRA-KSFYIVLOSA-N 358.397 4.052 30 1 FIEF N#Cc1cc(F)ccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569973 TVYLKFAJMQERGH-RXVVDRJESA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC(C)(C)C)ccc1F 587916392 KIZIZAMKJGURER-UHFFFAOYSA-N 359.828 4.416 30 1 FIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 1857546825 PYZKAWLWEDFDBE-QUCCMNQESA-N 367.832 4.106 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]12 2356554046 POKKLMMGTSYIOG-PLACYPQZSA-N 374.477 4.078 30 1 FIEF C=C1CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2[C@@H]1C[C@@H](OC(C)=O)[C@]2(C)O 2356793333 HFIHOCZJYYDDMZ-PWWYEPLOSA-N 364.526 4.015 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1O 2356802735 WJNBKTDLDXXDPQ-POWQLDEASA-N 362.510 4.031 30 1 FIEF Cc1ccc(S(=O)(=O)C[C@H]2CCCn3c2c(C#N)c2ccccc23)cc1 5580957 MNXFDFQQUUEEGI-MRXNPFEDSA-N 364.470 4.173 30 1 FIEF N#C/N=C(/NCc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 17217485 QIUMPXSUTHDEIG-UHFFFAOYSA-N 354.457 4.316 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(F)cc4)[C@@H]3C[C@H]12 103202896 SZMGJCASASWCDS-JYGDGKKESA-N 372.436 4.295 30 1 FIEF C/C(O)=C1/C(=O)N(O)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc21 103238379 YXVRFMVYARDEDK-VELFRKFLSA-N 370.792 4.017 30 1 FIEF COc1cc(-n2nc(C)c(/C=N/c3ccc(O)cc3C)c2O)ccc1Cl 104695318 KEBBEMROMUXAMP-UFFVCSGVSA-N 371.824 4.313 30 1 FIEF C[C@@]12CC[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O 169727172 HKPPGPOOCCOBDI-IRXDYDNUSA-N 364.323 4.033 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NC2CCN(C)CC2)cc1 587906714 PMQIUKHAXKNVJA-UHFFFAOYSA-N 354.881 4.255 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c2cnn(C(C)C)c2c1 587907298 IQTUMIWWLKRISC-UHFFFAOYSA-N 368.820 4.377 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CC(C)C)c1 587917182 CUWATMFJTZQWMQ-UHFFFAOYSA-N 362.878 4.178 30 1 FIEF COc1ccc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)c(F)c1 653762724 BGUHERXRXPOPIC-XGGJEREUSA-N 354.377 4.378 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)C(=O)C[C@]12C 2356575139 CCIHHCZWSDAQGO-XSKUNAQHSA-N 360.469 4.241 30 1 FIEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC(=O)[C@@H]1O[C@]12C 2356700657 DJHQRAWQOJCNAZ-RCFNTICXSA-N 350.499 4.155 30 1 FIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O 1487847 KUSKJEWEPSLVPY-NRFANRHFSA-N 374.396 4.045 30 1 FIEF CC(=O)C#Cc1c(-c2ccccc2)oc(C#CC(=O)c2ccccc2)c1C 13383117 KJINFXZHYHMPGO-UHFFFAOYSA-N 352.389 4.430 30 1 FIEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(C#N)c2)N1 587732012 MNCYUDKOUDXECN-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF COC(=O)c1cc(Cl)c(C#Cc2cc(Cl)ccc2OC)cc1F 587915381 NAUXUKUWEPOSPX-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)cc1Br 587915915 VTMSNPOIIDGZDY-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF COc1cc(O)c2c(c1C(=O)C=Cc1ccc(O)cc1)OC(C)(C)CC2 2356330689 OUGUXKCRQNJDIN-UHFFFAOYSA-N 354.402 4.106 30 1 FIEF C[C@]1(Oc2cccc(C#N)c2)CCN(Cc2ccccc2OC(F)F)C1 61895681 JBAPWHUMDIEUJI-FQEVSTJZSA-N 358.388 4.203 30 3 FIEF C/C=C(/C)C(=O)O[C@@H](COC(C)=O)COC(=O)CCCCCCCCC 238784827 AOYBNIOGDBRTNZ-LQAFDQLZSA-N 370.486 4.111 30 1 FIEF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587075622 JSCLMHVGMHLHQV-UHFFFAOYSA-N 369.215 4.298 30 1 FIEF COc1ccc(C2=C(Br)C(=O)c3ccc(C)cc32)cc1OC 1857769192 UAPIHQMTYJZCEU-UHFFFAOYSA-N 359.219 4.363 30 1 FIEF C=C1[C@@H](CCC(C)=CCO)[C@@]2(C)CCC[C@@](C)(COC(C)=O)[C@H]2C[C@H]1O 2356520831 ATCZBWGXHBXQTF-CSEOROSGSA-N 364.526 4.018 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 87529269 XHBJLRFVAGPAOY-WEVVVXLNSA-N 354.402 4.217 30 1 FIEF in-vitro CC(=O)O[C@@H]1/C=C/C(C)(C)CC2=C(C)C(=O)[C@]3(C[C@@H](C)C=C3/C=C\1C)O2 96928265 PIXKZMCQNFTURC-WNYSTWIESA-N 356.462 4.429 30 1 FIEF C[C@]12CCC(=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 118933047 BAOTVTWAXDKNIQ-LPRBJKGUSA-N 364.485 4.082 30 1 FIEF C=C1CC[C@@H]2CCC3=C([C@@H](C/C(C)=C\[C@@H](OC(C)=O)C1)NC3=O)C2(C)C 141282998 XUQXKZLEWMASSE-YQSXIALNSA-N 357.494 4.226 30 1 FIEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(F)cc4)[C@@H]3CC[C@@]2(C)C=CC1=O 473115026 QQAHGXCMYLCJER-UGJIMAENSA-N 372.461 4.331 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nc(Br)c1N 587910921 ZAFJYBZCRMBNDV-UHFFFAOYSA-N 372.049 4.142 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)NCCCN)[C@@H]2CC[C@H]1C3 1772625176 PILVGIUNDGJOBI-FOJNNGFDSA-N 358.570 4.421 30 1 FIEF CCCCCC=CCC=CCC=CC[C@H]1O[C@@H]1CCCC(=O)NCCO 2356580471 RTDIKSCKKJORSI-NHCUHLMSSA-N 363.542 4.452 30 1 FIEF C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2/C=N/OCCCCN 13471891 WUKQUDHHJWKEQY-WMMARXIVSA-N 350.547 4.256 30 1 FIEF N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C3CCCC3)c2n1 14977804 LHGWBSNUEPWJCY-UHFFFAOYSA-N 352.829 4.079 30 1 FIEF C=C[C@H]1CO[C@@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1 28523532 PBYIXRTVEABHKD-JBACZVJFSA-N 352.409 4.049 30 1 FIEF CCCCCCCCCCCCC/C=C1/C(=O)OC[C@]1(O)COC(C)=O 34800399 QPFLDCDVYVXFIK-OHUBLEDJSA-N 368.514 4.465 30 1 FIEF N/C(=N/c1cccc2ccccc12)SCC(=O)c1cccc([N+](=O)[O-])c1 68583985 GVCALGBOHSCVFO-UHFFFAOYSA-N 365.414 4.310 30 1 FIEF biogenic CCCCN(CCCC)CC1=C[C@@H](OC)O[C@H](C2CCCCC2)C1=O 103191433 AZXUSQTVENPVLL-PZJWPPBQSA-N 351.531 4.336 30 1 FIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(-c2ccccc2)ccc1OC 169707625 FHTSRDNJZWDVBC-HNNXBMFYSA-N 372.472 4.034 30 1 FIEF CCC(CC)[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569459 LMFIGJTXYILSBV-RXVVDRJESA-N 351.402 4.442 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1Cl 587893030 KIEYEWMJVAUSTJ-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF COC(=O)c1cc(Cl)c2[nH]c(/C=C/C(=O)c3ccc(C)cc3)nc2c1 587969042 YAJQFDBIEISMJY-BQYQJAHWSA-N 354.793 4.207 30 1 FIEF C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\N1CCCC1)C2=O 1857624054 BLPWZFDTYUVONX-RMBSRGEDSA-N 369.549 4.469 30 1 FIEF COc1ccc(C=CC(=O)c2c(O)cc(OC)c3c2OC(C)(C)C=C3)cc1 2356464044 VETSXWXDHHAXNB-UHFFFAOYSA-N 366.413 4.490 30 1 FIEF C=C(CCC(=CCCC(=CCCC(C)=CCO)CO)C(=O)O)C(C)C 2356570399 HIFHHPAUYJJLRV-UHFFFAOYSA-N 350.499 4.408 30 1 FIEF C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@@]2(C)CC(=O)C(C)=CC[C@@H]12)OC(C)=O 15116960 LTENKXDBNOULFM-ITEKTMBMSA-N 362.510 4.367 30 1 FIEF biogenic N#Cc1cc(C(=O)c2ccc(-n3ccnc3)cc2)n2c1ccc1ccccc12 40393096 QIQNZDAUUYGSPV-UHFFFAOYSA-N 362.392 4.381 30 1 FIEF COc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1 40429646 OJGHWRDUNPVUAZ-UHFFFAOYSA-N 361.401 4.390 30 1 FIEF Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccc(-c3cccnc3)nc2)c1 45245354 SAEUXBOJMGYCFL-UHFFFAOYSA-N 367.412 4.212 30 1 FIEF CC(=O)N(OC(=O)c1ccccc1)c1ccc(C(=O)c2ccccc2)cc1 58575362 GUTBAAFXPOXKSN-UHFFFAOYSA-N 359.381 4.043 30 1 FIEF N#Cc1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 66122791 QIIYXYNIDJTHQG-QFIPXVFZSA-N 374.827 4.061 30 1 FIEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/Cc1ccc(F)cc1 104705184 JNUFXQMVGZHURB-YDZHTSKRSA-N 355.388 4.428 30 1 FIEF C=CC(C)(C)c1cc(OC)c(O)cc1-c1coc2cc(O)cc(O)c2c1=O 147432055 ZDFBGLUUPLUPQG-UHFFFAOYSA-N 368.385 4.049 30 1 FIEF CSc1ccc([C@@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532884 PNMWTEQURDULEB-NRFANRHFSA-N 352.455 4.347 30 1 FIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587556656 YUWXKWTVMJIOBD-RXVVDRJESA-N 361.328 4.106 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(F)(F)C[C@H]2C#N)N1 587720123 MRAUCHREZITUEP-SEFYAATASA-N 373.216 4.277 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587734778 TVCCXDZJRNVPPU-MEZCYXNBSA-N 351.263 4.133 30 1 FIEF Cc1cnc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881681 WMRMKRGNWORYSH-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1N[C@@H]1CCCC[C@@H]1O 587902801 PNWUBPFJMVNXKR-UXHICEINSA-N 355.865 4.464 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C2(C#N)CCOCC2)c1 587904572 QJTRCCFPTLFALR-UHFFFAOYSA-N 351.833 4.320 30 1 FIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)OC[C@@H]12 2356473403 DYEIOHMDQRHGAS-KHHDVDEJSA-N 362.510 4.176 30 1 FIEF C=C1[C@H]2CC[C@@](C(=O)CCc3cccc(CCCO)c3)([C@H]2OC)C1(C)C 2356483431 KNBSGIOBWWLFPS-UNWVZKJWSA-N 356.506 4.121 30 1 FIEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccnc1 13802167 FTXILANFHMOFMW-KRWDZBQOSA-N 369.896 4.106 30 1 FIEF COc1ccc2c(c1)/C(=N/Nc1ccc(OCc3ccccc3)cc1)C(=O)N2 66101490 OSLSXFJYWCPPDX-UHFFFAOYSA-N 373.412 4.043 30 1 FIEF Cc1ccc(NC2=C(S(=O)(=O)Nc3ccc(C)cc3)C(=O)CCC2)cc1 103188592 UKNWYXSWFKMZJE-UHFFFAOYSA-N 370.474 4.122 30 1 FIEF Fc1cc(F)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586910087 LLWHZBQOHIALLJ-LJQANCHMSA-N 362.420 4.491 30 1 FIEF N#Cc1ccc2c(c1)OCC[C@]21c2ccsc2CCN1Cc1ccco1 962701097 CTDHNLLHIQEZAJ-OAQYLSRUSA-N 362.454 4.297 30 1 FIEF C/C(O)=N\c1cccc(-c2ccc3ncc(-c4ccc5c(c4)OCO5)n3n2)c1 82082535 DCIKLWBLWCKZCN-UHFFFAOYSA-N 372.384 4.400 30 1 FIEF Oc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090184 MTEBACBIENBJPF-UHFFFAOYSA-N 352.156 4.193 30 1 FIEF Cc1c(Br)cnc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc12 587191024 MNZWOTUGORIOPA-JTQLQIEISA-N 357.211 4.041 30 1 FIEF N#Cc1ccc2c(c1)CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573211 SDGBFEAFUKJOIC-NZQKXSOJSA-N 369.376 4.067 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)c(F)c2)N1 587725314 PDSXRTKOEDNQFV-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCCC2)N1 587734706 SPUDJVSFZICQCY-APPDUMDISA-N 351.263 4.422 30 1 FIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccnc1Cl 587878084 NHNHJNHLJRPLAD-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF C=CCOc1c(CC=C)cc([C@@H]2NCCc3ccc(O)cc32)cc1OCC 963329591 PFMNLAXRFDZUDS-QFIPXVFZSA-N 365.473 4.319 30 1 FIEF CCOc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)sc1C#N 13588542 FCOVKTGTVCKPDJ-UHFFFAOYSA-N 357.222 4.364 30 1 FIEF N#Cc1c(O)c2c(-c3ccccc3)c(-c3ccccc3O)sc2[nH]c1=O 28819367 IKWSFGDQYMDXOX-UHFFFAOYSA-N 360.394 4.206 30 1 FIEF COc1ccc(-c2noc(CCCC[C@H](S)CCS)n2)cc1OC 28823688 LYYGBOPQMZRYJJ-ZDUSSCGKSA-N 368.524 4.085 30 1 FIEF COc1c(C(=O)C2=CN3C(=CN=C2)Nc2ccccc23)c(O)cc2occc12 40878620 NRRQBOVJBZXBKH-UHFFFAOYSA-N 373.368 4.029 30 1 FIEF C=C(C)[C@H]1Cc2cc3c(cc2O1)OC[C@@H]1c2ccc(OC)c(OC)c2O[C@H]31 58583333 CLCLFKDEXVVDGI-WRWLIDTKSA-N 366.413 4.193 30 1 FIEF biogenic,in-vitro O=C(O)c1cc(F)cc(C(=O)/C=C/c2cccc(Cl)c2Cl)c1O 66080469 BZRPDUHBADQSIQ-SNAWJCMRSA-N 355.148 4.432 30 1 FIEF O=S(=O)(c1ccccc1)[C@H]1C=C2C=CC=C[C@@H]2O/C1=N\c1ccccc1 95798559 ABRJTMVFFYMIMY-QYODFPGHSA-N 363.438 4.010 30 1 FIEF FC(F)(c1ccccn1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587088799 CEQIUFAHTWPMJG-UHFFFAOYSA-N 364.224 4.147 30 1 FIEF O=CCCC[C@@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351971 HZUJNGWPNGWXKE-IRLDBZIGSA-N 368.404 4.408 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#N)c(SC)n1)CC2=O 587493078 QHLDWIORPMVRPS-KRWDZBQOSA-N 354.431 4.040 30 1 FIEF C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1nc2ccccc2[nH]1 1772619199 HVLLXSLXAUEHIV-BHGWPJFGSA-N 362.462 4.283 30 1 FIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1Cc1c[nH]c2ccccc12 2356665560 MPDYWBLFKOECFN-GMISPTPDSA-N 353.506 4.452 30 1 FIEF C=C(C)[C@@H]1Cc2c(c(C)c(O)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437087 OUBVQJFEUNRWQK-UGSOOPFHSA-N 368.429 4.013 30 1 FIEF biogenic CC(C)N(C)CC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 13825081 NCDKHCUYZWQMFG-HSZRJFAPSA-N 355.522 4.147 30 1 FIEF C/C(O)=C/C(C)=N/[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O 100930103 FVBLTIXPLVSMFT-YHDLKQJUSA-N 353.418 4.184 30 1 FIEF C[C@@H](NC(=O)[C@@](Br)(C#N)C(C)(C)C)c1ccc(Cl)cc1 103166744 VAGHDAWLRIGSLQ-BMIGLBTASA-N 357.679 4.221 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]12 144751452 POKKLMMGTSYIOG-RHCDLPMXSA-N 374.477 4.078 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)CO[C@H]2/C=C/C#Cc2ccccc2)cc1 254026017 YZLNTXPCAPBKHZ-SPJRVGBKSA-N 362.469 4.099 30 1 FIEF C=CCc1cccc2[nH]c(-c3nnsc3NC(=O)OC(C)(C)C)nc12 587039939 YCHKZBZJUHHVRG-UHFFFAOYSA-N 357.439 4.157 30 1 FIEF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cccc(C#N)c2[nH]1 587190873 PKRYWJYDBUSNKE-GOSISDBHSA-N 362.433 4.391 30 1 FIEF Cc1cncc(Oc2ccc(C(=O)c3coc4cc(C#N)ccc34)cc2)n1 587277940 INGVGPROLJFEPS-UHFFFAOYSA-N 355.353 4.426 30 1 FIEF C=CCOc1c(OC)cc2c3c1-c1cc(N(C)C)ccc1C[C@@H]3N(C)CC2 1911583380 MGBWCKIKJLOGGK-IBGZPJMESA-N 364.489 4.078 30 1 FIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@]2(C)C(=O)CC=C(C)COC(C)=O 2356519894 SKOAWDUTRYLJOB-OPNZPCBVSA-N 360.494 4.385 30 1 FIEF C[C@@H](CCc1sccc1N/N=C1\C(=O)C=Cc2ccccc21)CC(=O)O 103806478 HDNSLQCUAPXEFX-GBRDNMKLSA-N 368.458 4.204 30 3 FIEF C=C(C)[C@H]1Cc2cc3c(cc2O1)oc(=O)c1c2cc4c(cc2oc31)OCO4 14721488 KKHJPBHZHXWSPP-CYBMUJFWSA-N 362.337 4.301 30 1 FIEF biogenic,in-vitro CCCCC(=O)C1=CC[C@@]23CCN(C)[C@@H](Cc4ccc(OC)cc42)[C@H]3C1 27720011 QJFONOJGWJDDEN-FUPPJEDESA-N 353.506 4.289 30 1 FIEF COc1ccccc1[C@@H](ON=C1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 49037324 ZMPQZDBYPBLWRG-JQVVWYNYSA-N 350.462 4.414 30 1 FIEF Cc1ccccc1CN/C(=N\O)c1cccnc1Oc1c(F)cccc1F 72100951 VBGLBXYLBNXEBP-UHFFFAOYSA-N 369.371 4.386 30 1 FIEF CCCCCCCCCCCCSC[C@@H](O)[C@H]1OC(O)=C(OC)C1=O 100904990 UGXPATRMJVJXNQ-NVXWUHKLSA-N 374.543 4.343 30 1 FIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)OC(C)C 103993541 IUUSPRNLWIICTO-CIJMEZBMSA-N 370.405 4.355 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 113188118 ZWXWLIRGVCGFJK-LLMIVBOJSA-N 364.441 4.050 30 1 FIEF CC[C@H](C)c1ccc2[nH]c(C[C@H](O)CC#N)c(C(=O)OC(C)(C)C)c2c1 587640523 AUQYUKGZWRSEIW-DZGCQCFKSA-N 356.466 4.454 30 1 FIEF C=CCCO[C@@H]1CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587813694 WPHZIDMPASNTDD-FABXCBLPSA-N 354.263 4.073 30 1 FIEF Cc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894398 HYRRLHYOEFLXFU-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF CC[C@@]1([C@H](C)S)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962946731 AMAKMOZKSLQAIQ-SJCJKPOMSA-N 359.457 4.280 30 1 FIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1Cc1ccccc1 169721878 GALQIRNFXHSLNM-GUDVDZBRSA-N 356.425 4.393 30 1 FIEF CCCCCOc1cc(N)c(N)cc1C#Cc1cc(Cl)ccc1OC 587899749 DDUXGUKEZQSSBR-UHFFFAOYSA-N 358.869 4.482 30 1 FIEF CCOc1cc(C#N)cc(C#Cc2cc(Cl)ccc2OC)c1OCC 587900624 UHBKYEVABMYHTC-UHFFFAOYSA-N 355.821 4.417 30 1 FIEF N#Cc1cccc(-c2csc([C@@](O)(c3ccccc3)C(F)(F)F)n2)c1 61908376 BKJCDVQHOFAAJI-KRWDZBQOSA-N 360.360 4.480 30 3 FIEF CSc1ccc(Oc2ccc(/C(=N/O)N(C)Cc3ccco3)cn2)cc1 72102776 NKTZCNPFXKEOAJ-VZCXRCSSSA-N 369.446 4.457 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccs4)[C@@H]3C[C@H]12 103202688 QIFHGCRGTGSATJ-JYHQTVQISA-N 360.475 4.218 30 1 FIEF C=C(C)[C@H]1CCC2=C[C@@H](CC(C)=Cc3cc(C(=O)OC)c(o3)C1)OC2=O 253633704 MBPPADJEJHCJGU-GOEBONIOSA-N 356.418 4.240 30 1 FIEF C=C1CC[C@@H]2CCC3=C([C@@H](CC(C)=C[C@@H](OC(C)=O)C1)NC3=O)C2(C)C 299806220 XUQXKZLEWMASSE-ZIFCJYIRSA-N 357.494 4.226 30 1 FIEF N#Cc1cc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)ccc1O 587188221 PCHBMBWYSHSDCI-UHFFFAOYSA-N 353.687 4.359 30 1 FIEF N#C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341564 YDJQHMIGYHAFPH-ONTRVFCTSA-N 351.377 4.343 30 1 FIEF N#Cc1nc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2nc1C#N 587950216 QMHRVMXYXZUMDQ-KHPPLWFESA-N 364.368 4.059 30 1 FIEF CC(C)Cc1ccc([C@@H](C)/C=C2\CC[C@@H](CN3CCOCC3)C2=O)cc1 17210401 SHXFCGXJNQXGFS-LUJQZDOJSA-N 355.522 4.226 30 1 FIEF C[C@H]1CCC[C@H](C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1 96273026 GCWNPFXYRDYOET-WMZOPIPTSA-N 364.514 4.254 30 1 FIEF C=C[C@@]1(C)CC[C@@H]2[C@]3(C)[C@@H](CC[C@@]2(C)O1)[C@](C)(COC(C)=O)CC[C@H]3O 238779073 FXEOOPXDHYHINX-MZLYOWLHSA-N 364.526 4.257 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(F)cc(F)c1)CC2=O 587465236 BIYLPMPIWDBLBR-HXUWFJFHSA-N 357.356 4.397 30 1 FIEF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736038 YJOCVXCBWCKNSD-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF C#CCOc1ccccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587790116 FLXUFGOKMLUCAC-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1F 587892562 APMUNFXXPGFONX-UHFFFAOYSA-N 364.247 4.460 30 1 FIEF CCOC(=O)c1cnc2c(C#Cc3cc(Cl)ccc3OC)cccc2c1 587911321 DOADQFWLHRRKHT-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(Br)csc1C=O 587919003 OOTDVXHUZKBBHC-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF CC1=CC(=O)C=C(C)C12c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962633134 HBTFDLWLEGUQKU-QFIPXVFZSA-N 370.496 4.104 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H](C(C)=CC=CC(C)(C)O)CC[C@]12C 2356601081 IHIQGDFNEWQSEQ-NVLJRBADSA-N 362.510 4.175 30 1 FIEF CCN(CC)c1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1 45358106 VVYAFINAZYPVSB-ZHACJKMWSA-N 355.434 4.152 30 1 FIEF CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1 96911427 BOSJWLOQLNVFFZ-GTQPVGENSA-N 366.442 4.219 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Br)cc2F)cc1 142339465 GUILCJTVUNZMJY-ZDUSSCGKSA-N 374.253 4.055 30 1 FIEF Cc1ccc([C@@H]2C3=C(CCCC3=O)N(c3cccnc3)C(=N)[C@@H]2C#N)c(C)c1 169691554 YIEJJPPGVSVKJU-NQIIRXRSSA-N 370.456 4.426 30 1 FIEF CCN(CCC#N)c1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1 587387630 QRNCBYMJHBIYCS-OAQYLSRUSA-N 363.461 4.332 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc([N+](=O)[O-])c1)CC2=O 587473321 RTJZHAJXPMGQEL-FQEVSTJZSA-N 366.373 4.027 30 1 FIEF N#Cc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F 587559819 ZCHBOPZPESFPOF-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF COC(=O)C[C@H](C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC(=O)[C@H]1O[C@]12C 2356700656 DJHQRAWQOJCNAZ-IBSMJNMNSA-N 350.499 4.155 30 1 FIEF N#CCC[C@@H]1CC[C@]2(CCCN(Cc3ccc(Br)cc3)C2)O1 96018789 IQBSXBSSKLPZNJ-MSOLQXFVSA-N 363.299 4.266 30 3 FIEF CCCCCCCCC#CC(SCCC(=O)O)SCCC(=O)O 43938674 FUEOWIGQFKGIED-UHFFFAOYSA-N 360.541 4.482 30 1 FIEF Cc1ccc(C(C)C)c(Oc2cc(/C(=N/O)NC[C@@H]3CCCO3)ccn2)c1 72185836 XRVBCGOPMVERQX-KRWDZBQOSA-N 369.465 4.210 30 1 FIEF COc1ccc(C(=O)c2ccccc2-c2nc3ccc(C#N)cc3[nH]2)cc1F 587144214 JUHHLTUUHUEGOI-UHFFFAOYSA-N 371.371 4.480 30 1 FIEF CCc1cccc2c([C@]3(CC#N)Oc4cc(OC)cc5c4C(=O)[C@H]3C5)c[nH]c12 587437578 HHHFRJFKNGKPHT-UZUQRXQVSA-N 372.424 4.295 30 1 FIEF N#CC[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612191 KVXSGHMEYZYZLY-YLJYHZDGSA-N 363.394 4.224 30 1 FIEF COC(=O)c1cc2ncccc2cc1C#Cc1cc(Cl)ccc1OC 587909301 RYXHBEZEKNRLNX-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF N#Cc1cc2nc([C@@]34C[C@H]5C[C@@H](C3)C(=O)[C@H](C5)C4)[nH]c2cc1C(F)(F)F 587969326 MICVQUUZHCFILR-GNBKPXKDSA-N 359.351 4.100 30 1 FIEF COc1ccccc1/C=C/C(=O)/C=C/c1ccc(O)c(Br)c1 1857760214 ZLXPXRIHKFQMEJ-OAMUUVBCSA-N 359.219 4.459 30 1 FIEF C=C(CC=CC=CCl)C[C@@H](OC(=O)[C@H]1CCC(=O)N1C)C(C)(C)C 2356319236 PBUCOVRNOZGUGN-HZPDHXFCSA-N 353.890 4.210 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)cc1 62224759 FYOYXJDTCSNGAY-OAQYLSRUSA-N 359.429 4.430 30 1 FIEF N#Cc1ccc2c(c1)[C@@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1CC2 100621011 QJNUVDIVTQSAOB-UGKGYDQZSA-N 355.441 4.151 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H](C(C)=O)[C@@H](OC(C)=O)C[C@@H]12 140466458 POKKLMMGTSYIOG-SGKYRLDUSA-N 374.477 4.078 30 1 FIEF Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569837 MLJDLYAJBJZWST-NFBKMPQASA-N 371.392 4.471 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1noc2ccccc12 587876637 JQSVFMXXKIGRPR-UHFFFAOYSA-N 373.239 4.039 30 1 FIEF CCOC(=O)c1cc(C)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587901237 WQRKIZHXRMTLGX-UHFFFAOYSA-N 373.792 4.142 30 1 FIEF N#Cc1c(C(F)(F)F)cc(NCc2ccccn2)n2c1nc1ccccc12 1857564463 AYCNFUJVXOWJBT-UHFFFAOYSA-N 367.334 4.385 30 1 FIEF CC1(C)C=CC(=O)[C@@](C)(CCOc2c3ccoc3cc3oc(=O)ccc23)O1 2356378207 AHBMPTNGWQONOL-OAQYLSRUSA-N 368.385 4.001 30 1 FIEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@H]1C2 100713451 WWQRFGGUJLZJAY-GBYYYFNUSA-N 367.876 4.434 30 1 FIEF Fc1cc(F)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586910086 LLWHZBQOHIALLJ-IBGZPJMESA-N 362.420 4.491 30 1 FIEF COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586916657 NEPSCKVFVGRLHC-XOBRGWDASA-N 365.820 4.304 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3cccnc3NCc3ccccc3)[nH]c12 587229204 BPVQCQGKIFWHMW-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C#Cc1ccccc1)(c1ccccc1)O2 587405442 LFXXOBWVBXZDBP-DEOSSOPVSA-N 353.421 4.490 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3ccc(C#N)cc32)N1 587742361 QXXLDDZAXCFBHT-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF CCN=c1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2[nH]1 1857566624 AHORREQFHPMKAH-SDNWHVSQSA-N 362.429 4.089 30 1 FIEF N#Cc1c(C(F)(F)F)cc(NCc2cccnc2)n2c1nc1ccccc12 1857568309 SZHUZVSKORJXCK-UHFFFAOYSA-N 367.334 4.385 30 1 FIEF COc1cc2c(c(O)c1C(=O)/C=C\c1ccc(O)cc1)CCC(C)(C)O2 28537502 DCKAGTTYZUDEDQ-TWGQIWQCSA-N 354.402 4.106 30 1 FIEF biogenic,in-vitro Cc1cc2c(cc1C)[n+](=O)c(C(=O)/C=C/c1ccc(Cl)cc1)c(C)n2O 138193567 FZZBAPZZMOIULA-RMKNXTFCSA-N 369.828 4.268 30 1 FIEF Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(N(C)C)cc2)[C@@H](C#N)C(=N)O3)cc1 169727108 IVIDVVPANRHYKH-MSOLQXFVSA-N 371.444 4.092 30 1 FIEF C#C/C=C\C#CC#CCCCC/C(Br)=C\CCCC(=O)OC 238742460 SMCQWVGQSZXFAU-AONLTKGGSA-N 361.279 4.365 30 1 FIEF C=C(C)[C@@H](C)c1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c(OC)cc1O 299865843 UTBAEMNJRZMMST-NSPYISDASA-N 370.401 4.198 30 1 FIEF N#Cc1cccc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c12 587164271 ZWSKBZMWUQPSMN-UHFFFAOYSA-N 356.360 4.493 30 1 FIEF N#CC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338430 OCWZAJREEHWQJJ-RBBKRZOGSA-N 374.371 4.094 30 1 FIEF CC=CC=CC=CC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356540824 ALVYBTWHEPTWPX-VGSGFSFPSA-N 372.505 4.309 30 1 FIEF C=C1CC[C@@H]2C(C)(C)[C@H](CC=C(COC(C)=O)CC[C@H]1O)CC[C@]2(C)O 2356628814 GJIRORGIXAOOPP-VMBXEPDQSA-N 364.526 4.161 30 1 FIEF CCCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1 26484817 DKAGPAWGOVXQMG-UHFFFAOYSA-N 352.843 4.007 30 1 FIEF COc1ccc([C@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 100776537 KLQIHSRSOJJAMH-MZWZYPHZSA-N 369.461 4.299 30 1 FIEF C/C=C/c1cc(/C=C(\CC(=O)CCCCC)C(C)=O)c(C(=O)OC)cn1 118373740 RPAHYMJQVFKTRQ-KCJIIOMUSA-N 357.450 4.413 30 1 FIEF C=CCOc1cc2c(cc1OC)[C@H](C)[C@H](c1cc(OC)c3c(c1)OCO3)O2 238751197 YMSMXICTYNQJKX-FKIZINRSSA-N 370.401 4.235 30 1 FIEF biogenic,in-vitro N#Cc1ccc2nc(COc3ccccc3C3SCCS3)[nH]c2c1 587043058 XSGRWALKYJLLCM-UHFFFAOYSA-N 353.472 4.492 30 1 FIEF CC(=O)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587231019 PVXNRJCNAKRNCB-UHFFFAOYSA-N 367.412 4.311 30 1 FIEF C[C@H](C#N)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21 587703916 HNJASHIRHYRMLI-RBDZCENOSA-N 365.168 4.040 30 1 FIEF C[C@]1(c2ccccc2)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O 13819836 GRWYKKOLDCHDPC-NPOAWEEOSA-N 374.392 4.127 30 1 FIEF C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccc(F)cc1 27303313 FAKZQKXGNRHBCV-NZYROCMPSA-N 359.351 4.483 30 1 FIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCCCCC2)cc1 72185005 DNPXLUYPRDZRBG-QOCHGBHMSA-N 355.438 4.203 30 1 FIEF CO/N=C(\c1nnco1)c1ccccc1COc1ccc(Cl)cc1C 103183972 YSPOBMAEKIPONM-XLNRJJMWSA-N 357.797 4.009 30 1 FIEF Cc1[nH]c2cccc([N+](=O)[O-])c2c1C(=O)C(F)(F)C(F)(F)C(F)(F)F 587644994 GRXNJIFPWXQBES-UHFFFAOYSA-N 372.196 4.400 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732312 KXJXGRYAZXLOHR-DIFFPNOSSA-N 363.230 4.181 30 1 FIEF CCCCCC/C=C\CCCCCC(=O)CC(=O)N[C@@H](C)C(=O)OC 1857635455 YHIYWDHEVKPKDX-IBSYWUHOSA-N 353.503 4.100 30 1 FIEF CC(=O)O[C@@H]1CC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@]2(C)CCC=C1C 2356654184 WLRWBOFVTBFHGP-XWSHUIEDSA-N 374.477 4.174 30 1 FIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356706365 CTXGUGSLVSMAHY-NEWAHADUSA-N 362.485 4.032 30 1 FIEF O=C(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 6535312 OSPPRPYKZVTICX-OWOJBTEDSA-N 373.855 4.202 30 1 FIEF C=C(CN[C@@H]1COc2ccccc2SC1)CSc1ccccc1OC 40835210 ZZIPAYICOGWEMP-MRXNPFEDSA-N 373.543 4.486 30 1 FIEF c1cc(CCNc2nc3ccccc3s2)cc(/N=C2\NCCS2)c1 49021123 ALPQYURZBRREHP-UHFFFAOYSA-N 354.504 4.275 30 1 FIEF COc1ccc(C(F)(F)F)cc1NC(=O)C(C(F)(F)F)C(F)(F)F 68574789 VWJKAJIZADWZMH-UHFFFAOYSA-N 369.183 4.393 30 1 FIEF biogenic C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 253632504 FXLVZEFEJCTHMH-QQQSVTOXSA-N 366.501 4.306 30 1 FIEF N#C[C@@H]1CC(F)(F)CC[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587556129 NNVKKNJTPWWYMN-APXLUKDGSA-N 371.339 4.052 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ccoc2c1 587885234 CNBYDSIODIERKL-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF COc1cc2c(cc1OC)[C@H]([C@H](C#N)c1ccc(C)cc1)N(C)[C@@H](C)C2 962642713 ZPUREMINOJQING-VQPPSCEASA-N 350.462 4.237 30 1 FIEF C=C(CC)[C@H](C)C[C@@H]1C[C@H](C)C[C@H](C)C(=O)C[C@H](O)C(C)=CC(=O)O1 2356519863 RNCFACHXZBAPGG-VCVPRUHSSA-N 350.499 4.223 30 1 FIEF CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccoc2)C2=C(CCCC2=O)N1 35930955 XJCVHKVENWVXJU-FQEVSTJZSA-N 362.429 4.195 30 1 FIEF O=C1/C(=C/c2cn(Cc3ccc(F)cc3)c3ccccc23)N2CCC1CC2 40593199 YLLPMBLABONSAM-XKZIYDEJSA-N 360.432 4.464 30 1 FIEF CCC/N=c1\c(/N=C(\O)Nc2ccc(C)cc2)c(O)oc2ccccc12 103655219 BWADJPCKJKFRRM-FXBPSFAMSA-N 351.406 4.415 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(Oc3ccncc3)cc2)cc1 113413888 XELJNYRJUZSEQI-SFHVURJKSA-N 370.452 4.341 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cccc(C#N)c32)N1 587738729 CCOSELZARHRJIK-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF COC(=O)c1ccc2nccc(C#Cc3cc(Cl)ccc3OC)c2c1 587911415 SENHQMQNBKBSMP-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sc(Br)cc1C#N 587918874 LZSVWTKESOIJOA-UHFFFAOYSA-N 352.640 4.444 30 1 FIEF O[C@]1(C(F)(F)F)CS/C(=N\c2ccccc2)N1Cc1cccs1 653873809 PPUVXOSDXQKDOG-QIQQCEGHSA-N 358.410 4.236 30 1 FIEF CC1(C)CN(NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1 1857575891 VNXAHPKAHJQIQS-UHFFFAOYSA-N 372.881 4.091 30 1 FIEF C=C(C)[C@H]1Cc2cc3c(cc2O1)CCN[C@@H]3Cc1ccc(OC)c(OC)c1 27558263 QFNNXAZCHQEGBZ-TZIWHRDSSA-N 365.473 4.013 30 1 FIEF CCCCCC/C=C1/C[C@](CO)(COC(=O)CCCCCC)OC1=O 42876742 FBDLEYJIBNDFKA-PGNDWZGLSA-N 354.487 4.075 30 1 FIEF C[C@@H]1CC/C(=N\N=C2/SCC(=O)N2Cc2cccc3ccccc23)C1 653780347 DHEKXOGWFINXOI-FIYBSJRCSA-N 351.475 4.447 30 1 FIEF C=C(C)[C@@H]1CC=C(COC(C)=O)CC[C@@H]2O[C@]2(C)CC[C@@H](O)C(=C)CC1 2356748050 PQTMOQSFGGWIEJ-LNRXMEIDSA-N 362.510 4.487 30 1 FIEF O=C(O)c1ccc(CNC2=C(c3ccccc3)C(=O)c3ccccc32)cc1 23001901 NXEHGGFWRKSAFT-UHFFFAOYSA-N 355.393 4.239 30 1 FIEF CCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O 96095597 LDWCSWDPJMQCHY-UHFFFAOYSA-N 366.435 4.383 30 1 FIEF in-vitro N#Cc1ccc(N2Cc3ccccc3/C2=N/C(=O)c2cccnc2Cl)cc1 101752957 WGOGLMNVJZRWAD-QQTULTPQSA-N 372.815 4.214 30 1 FIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2ccccc2O)N1 103208437 FEDRJKOAFYYQKO-SFHVURJKSA-N 364.474 4.053 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(-c3ccc(F)cc3)cn2)cc1 142335880 OFEBJAKZOVOMHH-KRWDZBQOSA-N 372.443 4.355 30 1 FIEF C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)C/C=C(/C)COC(C)=O 238744362 SKOAWDUTRYLJOB-SIGXKHFTSA-N 360.494 4.385 30 1 FIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587555163 FOTBNMVUDIAANU-RXVVDRJESA-N 361.328 4.106 30 1 FIEF CC(=O)O[C@]1(C)CCC=C(C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)C[C@@H]3O[C@]3(C)[C@@H]21 2356620969 KHIPJUCFZWYTTF-CDKGFNLYSA-N 362.510 4.272 30 1 FIEF C=C[C@](C)(O)CCC=C(CO)CCC=C(CCC(=C)C(C)C)C(=O)O 2356711745 UKRCSBUBFKITSK-NRFANRHFSA-N 350.499 4.406 30 1 FIEF COC1=CC(Br)=C/C(=C\Nc2cccc(C(F)(F)F)c2)C1=O 104023074 VZNABBSBECUMFG-CMDGGOBGSA-N 374.156 4.393 30 3 FIEF CO/C1=C/C(=O)CCc2cc(c(OC)cc2OC)Oc2ccc(cc2)CC1 15252565 HADHVBAKVBZOFP-CPNJWEJPSA-N 368.429 4.474 30 1 FIEF COc1ccc(OC)c([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)c1 36383189 YGORNSTVUGQSTA-IBGZPJMESA-N 353.418 4.245 30 1 FIEF C/C(=N\N/C(S)=N/C(c1ccccc1)c1ccccc1)c1ccccn1 45231085 TYRXGZULJNTVHY-LFVJCYFKSA-N 360.486 4.471 30 1 FIEF C=C(C)[C@H]1CCC2=C[C@@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)OC2=O 100804957 MBPPADJEJHCJGU-XLQKBUROSA-N 356.418 4.240 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253632727 BAOTVTWAXDKNIQ-WGKGHFJOSA-N 364.485 4.082 30 1 FIEF C=CCc1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587147841 BYJCVQZJQOBKIB-OAHLLOKOSA-N 367.399 4.086 30 1 FIEF N#Cc1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587183150 BEZSJFCCCRDRDP-ALCCZGGFSA-N 371.181 4.210 30 1 FIEF N#CC[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612189 KVXSGHMEYZYZLY-PXNSSMCTSA-N 363.394 4.224 30 1 FIEF Clc1ccc(CO/N=C2/c3ccccc3OC[C@@H]2n2ccnc2)cc1 34655196 BXXORGFNDKNXKB-UBZKEQBWSA-N 353.809 4.091 30 1 FIEF C[C@@H]1O[C@@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@H]1O 66112128 UJAHIUAXZBUWLI-SAWYMBPVSA-N 362.425 4.354 30 1 FIEF CCC1=C(C(=O)CC2CCCC2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1 84605365 IZMUSTZIUSDCGE-SFHVURJKSA-N 362.857 4.213 30 1 FIEF CCOc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/c1ccc(O)cc1 101708788 SCKXXMPRDJDAED-RGVLZGJSSA-N 357.797 4.086 30 1 FIEF C=CCOc1ccc2c(=O)c(-c3cc(OC)c(OC)cc3OC)coc2c1 299839246 QZLHOYZVLZDDAG-UHFFFAOYSA-N 368.385 4.051 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3c(C#N)cccc32)N1 587742943 VCCWNHDPKKKQPA-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(C(F)(F)F)c1N 587913953 PTKLGPGZAZIZNM-UHFFFAOYSA-N 350.727 4.221 30 1 FIEF C=C1[C@H](C(=O)C=C(C)CC)[C@H](O)C[C@]2(C)CC[C@H]([C@H](C)C(=O)OC)C[C@H]12 2356588489 WSZNWBCTICAVGH-QPMHVOQNSA-N 362.510 4.081 30 1 FIEF CN(C)CC[C@@H](NC(=O)C#Cc1ccccc1)c1ccc2ccccc2c1 28654059 NSZKHIKBKHVHGY-HSZRJFAPSA-N 356.469 4.001 30 1 FIEF N#Cc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586911067 VDTYXUMXMXEVIN-OAQYLSRUSA-N 351.450 4.084 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1c(F)cccc1Cl)O2 587381292 GMSXTTXCPXVARJ-BLVKFPJESA-N 358.800 4.401 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)oc2ccccc12 587889467 WUYWNSVMTCPGSL-UHFFFAOYSA-N 374.223 4.156 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(F)c1 587894356 GKHBJJWYMGLXKA-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cl)c1 587895607 IDIIYOZCQBHVKY-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(NCc2ccccc2)c(N)c1 587909501 SXICVGGSZUHDHP-UHFFFAOYSA-N 363.848 4.338 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(Br)c2c1 587913160 IWMRNSISBHDYQR-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF C=C(C)Cn1c(SCC(=O)c2cccs2)nc2sccc2c1=O 653740747 VYZYEYPLFCWULX-UHFFFAOYSA-N 362.501 4.071 30 1 FIEF COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2ccc(C#N)nc12 13442836 MURWOQMZCQAOFK-UHFFFAOYSA-N 373.199 4.069 30 1 FIEF C=CC(C)(C)c1cc2c(c(O)c1OC)O[C@H]1c3ccc(O)cc3OC[C@H]21 15121048 MCHSWAWADDJEAG-KDOFPFPSSA-N 354.402 4.180 30 1 FIEF biogenic N#Cc1c(-c2ccccc2O)cc(-c2cccc(Br)c2)nc1N 45285839 AZMLGXRHHLDVBD-UHFFFAOYSA-N 366.218 4.338 30 1 FIEF COc1ccc(Oc2ncccc2/C(=N/O)N(C)C2CCCCC2)cc1 72103295 CHRSYJWBUJJTOM-QOCHGBHMSA-N 355.438 4.283 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]2C[C@@H]1O 146109442 RQAKPAGNCKWNAV-QKYFFWMQSA-N 364.526 4.255 30 1 FIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(F)cc2[nH]1 587191900 UCHPHJUVRJKVDU-SECBINFHSA-N 360.186 4.476 30 1 FIEF COC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C)cc(Cl)cc12 587624800 SAOJNGPUENFKFJ-UHFFFAOYSA-N 352.777 4.024 30 1 FIEF C[C@H](C#N)[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587704339 IVILCXJXVXVJOP-OTPXZMOZSA-N 365.168 4.040 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)c(F)c2)N1 587726264 WMRNGCFLJLDGGX-XYZCENFISA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2)N1 587728732 AVGDWIDEUALHRK-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587891948 INGSOVFNFQCLRJ-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 587903941 WBJGDCJZOGQPOW-UHFFFAOYSA-N 367.144 4.218 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2c1C(C)(C)CN2 587907060 DBNOUAXWZGBJRZ-UHFFFAOYSA-N 369.848 4.238 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2c(c(C(=O)O)c1)C(C)(C)CN2 587907792 PVJUNOPOCUPRLH-UHFFFAOYSA-N 355.821 4.150 30 1 FIEF C#CCSc1nc2sc(CC)c(C)c2c(=O)n1-c1ccc(OC)cc1 28949093 JLGZXMPANQDUMZ-UHFFFAOYSA-N 370.499 4.052 30 1 FIEF C=C(C)[C@@H](O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)[C@H](C)CC 84618936 BVPWFRDKPLQOKL-HEHZLSOZSA-N 362.466 4.369 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccs2)N1 587844853 CBUKFXNJFUVZDK-QLJPJBMISA-N 365.271 4.341 30 1 FIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1-c1oc(C)nc1C#N 587860546 WQGOJBMCEBLKQT-UHFFFAOYSA-N 363.204 4.413 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(O)c(CN(C)C)c1 587903904 URFRPVQVGYTSOP-UHFFFAOYSA-N 350.245 4.169 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(I)s1 587917183 CWAJNULPPQUAPM-UHFFFAOYSA-N 374.630 4.415 30 1 FIEF COc1ccc([C@H](C#N)[C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963101221 QPVFDCAGWKNFKR-JLMWRMLUSA-N 366.436 4.212 30 1 FIEF N#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1 2382239784 ZMKWHQJUHAUIFS-UHFFFAOYSA-N 370.412 4.047 30 1 FIEF O=C(CCCCCCc1cnc(-c2ccc(Br)cc2)o1)NO 13554052 BBNBJJJZHDSVKH-UHFFFAOYSA-N 367.243 4.103 30 1 FIEF N#Cc1ccc2c(c1)[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1CC2 100621014 QJNUVDIVTQSAOB-KNQAVFIVSA-N 355.441 4.151 30 1 FIEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN(C)C3CCCCC3)[C@@H]2CC1 139871900 LJDGBKUPVMTSBA-WAQHGOIISA-N 361.526 4.087 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3C[C@@H]3C)cc2)cc1 169706309 VLBAYCCPAVGRPA-BSRJHKFKSA-N 361.485 4.188 30 1 FIEF COC1=CC(=O)C(=O)[C@@H](C[C@@]2(C)CC[C@]3(C)C(C)=CCC[C@H]3[C@H]2C)C1=O 169721125 ROYDBKIDSHZSNQ-AXPJNOOHSA-N 358.478 4.043 30 1 FIEF C=C1CC[C@@H](C)[C@@](C)(CCc2ccoc2)C/C=C\[C@@H]2C=NN[C@]12C(=O)OC 238772073 KYFFDWMRQAXSTR-IPICDUNHSA-N 370.493 4.268 30 1 FIEF CCC/C=C/C#C/C=C/C(=O)OC/C=C/c1cc(OC)c(OC)c(OC)c1 238778687 IPYNNTXVGLIHRS-HLXAGULUSA-N 370.445 4.185 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1c(C)[nH]c4ccccc14)[C@@H](C2)C3=O 587438600 OVEKBNGBKKYPMP-AOMKIAJQSA-N 358.397 4.042 30 1 FIEF CN(C)c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1C#N 587503237 FYCCMTOWHVVFOW-FQEVSTJZSA-N 364.420 4.349 30 1 FIEF COC1=CC(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587527046 ULMPQZOUVLUGPI-QHCPKHFHSA-N 360.409 4.153 30 1 FIEF CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1 587532228 OXPWXQHWSHPIAI-IBGZPJMESA-N 366.482 4.456 30 1 FIEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788980 AZWPQKFQUUNIPJ-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N2CCCC2=O)c(C)c1 587903821 QHSNRYNLYVJNMX-UHFFFAOYSA-N 353.849 4.492 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2cccc(F)c2F)c1 587916365 ILRHDBNKHKOVRG-UHFFFAOYSA-N 358.775 4.271 30 1 FIEF COc1cccc(/C=N\CCNc2ccnc3cc(Cl)ccc23)c1O 1772621898 DJKOAAPUWIRSGM-MTJSOVHGSA-N 355.825 4.133 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@@H](C)C#N)(C(F)(F)F)N1 587703904 HNJASHIRHYRMLI-DAROEXNTSA-N 365.168 4.040 30 1 FIEF COc1ccc2c(c1OC)[C@](C[C@H](C)C#N)(c1ccccc1)N(C)[C@@H](C)C2 962619500 CYMYVBBWFXBPGX-QQMNAOGKSA-N 364.489 4.374 30 1 FIEF CC(C)Nc1sc(C(=O)c2ccc(-c3ccncc3)s2)c(N)c1C#N 1857581910 KZGKMAANEOOMRD-UHFFFAOYSA-N 368.487 4.377 30 1 FIEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc(O)c(C(=O)[C@H](C)CC)c1O 2356823102 GIZCNPYSHYSSNW-CZUORRHYSA-N 362.466 4.238 30 1 FIEF Oc1c(Br)cc(/C=N/Oc2ccccc2)cc1Br 13610904 KLRJYPITBNMQJQ-LZYBPNLTSA-N 371.028 4.330 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(O)cc1 19228611 NMSFRKGEMRYGAN-YMNYDYPGSA-N 361.397 4.364 30 1 FIEF CCC[C@H](O)/C=C/C=C/C=C/C#CC#CCCCOC(=O)c1ccccc1 40423630 XGDWMJXBOWGAFH-SNSKWFOLSA-N 362.469 4.460 30 1 FIEF N/C(=N/O)c1ccc2[nH]c(-c3cccc(-c4ccccc4O)c3O)cc2c1 40764138 NIHNLJNCRWCRLD-UHFFFAOYSA-N 359.385 4.008 30 1 FIEF CCC1(CC)NC(=O)c2c(c3ccc(Cl)c(Cl)c3n2C)[C@@H]1C#N 82156525 RVZBSFXPXDGMAG-JTQLQIEISA-N 350.249 4.394 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)CC[C@H](C(C)=O)[C@H](OC(C)=O)C[C@@H]12 140340894 POKKLMMGTSYIOG-QJXSRBFTSA-N 374.477 4.078 30 1 FIEF CC(=O)O[C@H]1C/C=C(/C)C(=O)C[C@@H]2[C@@](C)(C/C=C/1C)CC[C@@]2(O)C(C)C 140619324 LLFWQKZULMFCLD-JGDZUPOUSA-N 362.510 4.367 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3cc(-c4cccc(Cl)c4)[nH]n3)nc12 587068144 IFZROBRCEKFUIL-UHFFFAOYSA-N 355.188 4.193 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420756 LVRQVAFJYTVZOI-HNAYVOBHSA-N 373.330 4.271 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)O)cc1C(F)(F)F 587914037 UBJIDFDLCGRQBA-UHFFFAOYSA-N 368.738 4.394 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1C=O 587914311 ASGDZJVLBYXOCB-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1[C@@H](CC#N)C1(C)C)N(C)[C@@H](C)C2 962619889 HMCAEWLMVGKFFV-JQVVKUFUSA-N 356.510 4.371 30 1 FIEF Cc1cc([C@]2(C=O)c3ccsc3CCN2Cc2ccco2)ccc1F 962704165 JANKZXHBKWQBAR-HXUWFJFHSA-N 355.434 4.289 30 1 FIEF CCCN1[C@H](C)Cc2ccccc2[C@]12C(C)=CC(=O)C=C2Br 963239859 JQXKFPPPYLKDKH-KUHUBIRLSA-N 360.295 4.346 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@](C)(O)CC[C@H]1OC(C)=O 2356453549 CDRWIAOABOJFQY-PFUFYFGGSA-N 362.510 4.031 30 1 FIEF CN(C)CC[C@]1(C2=CCCC2)CC/C(=C\c2ccc3c(c2)OCO3)C1=O 6371973 LKDHOJCJKKZVJH-OEHGHSTBSA-N 353.462 4.210 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@H]3CC[C@@]21C 27422443 XBUYXFCVYBEJCF-OYBGGHNCSA-N 366.501 4.414 30 1 FIEF C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)Cc1cccc2sccc12 27988020 OITSYRIFLPQYEH-RTBURBONSA-N 356.535 4.331 30 1 FIEF CS/C(=N\C(=O)c1ccc(Cl)cc1)NC(=O)c1ccc(Cl)cc1 28954625 XKQSDZPWIOKVMV-UHFFFAOYSA-N 367.257 4.283 30 1 FIEF N/C(=N/c1cccc2ccccc12)SCC(=O)c1ccc([N+](=O)[O-])cc1 68583959 CJZJGJWBTNVQNA-UHFFFAOYSA-N 365.414 4.310 30 1 FIEF biogenic Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)c(C)c1 72180180 PFQCUXNERIHXCE-UHFFFAOYSA-N 351.406 4.318 30 1 FIEF C#C[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351423 GMOPSPDIXIBCNH-GMAHTHKFSA-N 358.368 4.419 30 1 FIEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1OC 587401240 URDYDUFQVROFOG-IBGZPJMESA-N 367.445 4.420 30 1 FIEF N#Cc1c(-c2cc(Cl)ccn2)[nH]c2c1c(Br)cc1n[nH]cc12 587621972 RXYMYHRIFCOOPE-UHFFFAOYSA-N 372.613 4.394 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)cc2C#N)N1 587730024 WMXYZYWVOBMALW-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1csc(=N)[nH]1 587920908 OQJJLCKQKYBIGC-UHFFFAOYSA-N 354.862 4.208 30 1 FIEF CC[C@]1([C@@H](C)S)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962946732 AMAKMOZKSLQAIQ-SJKOYZFVSA-N 359.457 4.280 30 1 FIEF CC(=O)O[C@]1(C)CCC=C(C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)C[C@@H]3O[C@@]3(C)[C@H]21 2356620968 KHIPJUCFZWYTTF-AAWOMGAXSA-N 362.510 4.272 30 1 FIEF C#CCN1C=N[C@@H](c2ccc(O)cc2Cl)[C@@H]1c1ccc(O)cc1Cl 40420816 WOXKYLUKPGPICT-ROUUACIJSA-N 361.228 4.164 30 1 FIEF CO/N=C(/c1nnco1)c1ccccc1COc1ccc(Cl)cc1C 103183967 YSPOBMAEKIPONM-OQKWZONESA-N 357.797 4.009 30 1 FIEF O=C(O)c1ccc(-c2ccc(/C=N/N[C@@H]3Nc4ccccc4S3)o2)cc1 299832560 JUQFTXVPYGHURT-ATASCALFSA-N 365.414 4.070 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1cc(C#N)c(Cl)nc1C)CC2=O 587463044 VHPWDMODLITHLV-HXUWFJFHSA-N 370.836 4.454 30 1 FIEF N#Cc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587570390 IOZWIFCLZNEBPM-PZJWPPBQSA-N 371.392 4.227 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(F)(F)C[C@@H]2C#N)N1 587720120 MRAUCHREZITUEP-RDGWCUKFSA-N 373.216 4.277 30 1 FIEF Cc1nnc(N2CCCC2)c(-c2nc(-c3ccc(C#N)cc3)cs2)c1C 587921546 DDYFLHIRQSPLQM-UHFFFAOYSA-N 361.474 4.356 30 1 FIEF CN1CCc2c(Br)cccc2[C@@]12CCCC1=C2C[C@@H](CC#N)O1 963288856 GJKRKDRVAMTTRJ-BFUOFWGJSA-N 373.294 4.273 30 1 FIEF O=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1 1857558570 HGUDALSVSVZDOY-UHFFFAOYSA-N 370.865 4.132 30 1 FIEF CCCCCCCCCC[C@@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C 34800539 UZOFJSPXOMWUFZ-PZJWPPBQSA-N 360.542 4.055 30 1 FIEF CC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(C)cc1 40392183 PHCBVLICQLPVEQ-ZXRHXNHJSA-N 367.474 4.474 30 1 FIEF CC#CSc1nc([C@@H](C#N)c2cccc3ccccc23)c(CC)c(=O)[nH]1 40587713 DWWQIZPYFHZGSS-SFHVURJKSA-N 359.454 4.214 30 1 FIEF C=C[C@@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1Cc1ccc(OC)cc1 95784873 QHFXSVVSNIIZOH-MGPUTAFESA-N 353.462 4.386 30 1 FIEF C=C(C)c1sc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc1O 169687929 UHPRPTHKQAKXGK-UHFFFAOYSA-N 369.412 4.227 30 1 FIEF CCC(=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 299804619 QTTRZHGPGKRAFB-YGUFKJLXSA-N 370.533 4.497 30 1 FIEF CCCCCn1ccnc1/C=C/C(=O)/C=C/c1coc2ccccc2c1=O 473120616 OWXATGHYAMMZRQ-HULFFUFUSA-N 362.429 4.475 30 1 FIEF Nc1ccc(Oc2ccc3[nH]c(C=NOCc4ccccc4)nc3c2)cc1 587191204 VLSVPWISZBHKDX-UHFFFAOYSA-N 358.401 4.488 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(C)CCC#N)cc1)CC2=O 587470690 WHADUMBMWKCYDM-NRFANRHFSA-N 364.445 4.401 30 1 FIEF Cc1cc(Cl)cc2c(CCC=O)c(CNC(=O)OC(C)(C)C)[nH]c12 587624854 VKMHXGNKPIWJNR-UHFFFAOYSA-N 350.846 4.286 30 1 FIEF COCC[C@@H](Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)C(=O)O 587904397 KWFMQDHTJYSXKF-SFHVURJKSA-N 372.848 4.028 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NC)C1=O 1772615778 XQQSHLVZAKUOGJ-YVUMSICPSA-N 357.494 4.243 30 1 FIEF CCN(CC)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1 1857775387 AKDWZABFHVMSAR-VAWYXSNFSA-N 369.461 4.147 30 1 FIEF CC(=CCOc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 2356621320 WKJCDUXJDYTMBC-UHFFFAOYSA-N 366.369 4.126 30 1 FIEF C=CCC1=C[C@]2(OCC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29215566 CMOUECQCCIRCLJ-YKAGIRRDSA-N 370.445 4.156 30 1 FIEF CCCCCCCCCCCCCC(=O)OC[C@@H]1CC(=O)O[C@H]1CO 36079872 SOJHGWXRSGZBHF-ROUUACIJSA-N 356.503 4.155 30 1 FIEF Cc1cccnc1NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574375 OIRYEERBQGPOTL-UHFFFAOYSA-N 354.172 4.002 30 1 FIEF biogenic Nc1ccc(/C=C/C(=O)/C=C/c2ccc([125I])cc2)cc1 102827060 RTFHQGDTAYUXOT-BKVUQSSPSA-N 373.210 4.169 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(F)c(F)c1)CC2=O 587465388 CWWPBEAXSROITL-HXUWFJFHSA-N 357.356 4.397 30 1 FIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1 587555164 FOTBNMVUDIAANU-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF N#C[C@H](c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567200 BZWXZWBZQJNFCY-ZWDAVXSWSA-N 357.365 4.030 30 1 FIEF CN1C(=CC=N/N=c2/sc3ccccc3n2C)Sc2ccc(F)cc21 1857626743 QQZCIKDAMYEDIN-GAMCEBIESA-N 370.478 4.349 30 1 FIEF COc1cc(C=CC(=O)c2cc(Cl)c(C)cc2O)cc(OC)c1OC 2356310816 NWALRILOGURVOS-UHFFFAOYSA-N 362.809 4.276 30 1 FIEF C=CC[C@@]1(Cl)C(O)=C(Cl)C(=NCc2ccccc2)C1(OC)OC 2356858493 TUJRKCPTCDBZIV-MRXNPFEDSA-N 356.249 4.192 30 1 FIEF N#Cc1ccc(NC(=O)Nc2ccccc2Br)c(O)c1Cl 13559609 DBRVLDHXULWYPR-UHFFFAOYSA-N 366.602 4.324 30 1 FIEF CN(C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)c3ccccc3)cc2)C1=O 27324551 RJNHACMSPVXDTQ-ZWUNQBBJSA-N 363.457 4.220 30 1 FIEF COc1cc(-c2ccccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 40414338 USMIUYUTXWJTSL-AWEZNQCLSA-N 372.472 4.089 30 1 FIEF COc1ccc2c(c1)/C(=N/Nc1cccc(OCc3ccccc3)c1)C(=O)N2 66101491 RFXWUJRPEPIVTF-UHFFFAOYSA-N 373.412 4.043 30 1 FIEF Cc1cc2nc(-c3c(N)ncc(C#N)c3-c3ccc(O)cc3)[nH]c2cc1C 72179862 RAJBDBXVEJQWAI-UHFFFAOYSA-N 355.401 4.068 30 1 FIEF CC(C)CCn1ccnc1/C=C/C(=O)/C=C/c1nccn1CCC(C)C 473112745 DGMSYKMQSGSXEH-KQQUZDAGSA-N 354.498 4.468 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccc(C#N)cc4)n1)[C@@H](C2)C3=O 587436910 VDRWFBRBKHNWCM-GAJHUEQPSA-N 368.392 4.118 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Br)c1C 587899852 IJCNPFPMVHOCRQ-UHFFFAOYSA-N 350.643 4.402 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C(=O)[C@H](O)[C@@H]1C(C)=CC=C[C@H](C)C=CCC(C)C 2356421159 BIDUCWUUQWSKTB-GFACEEGYSA-N 360.494 4.165 30 1 FIEF CC=C(C)[C@H](O)[C@H](C)C=CC=C(C)CCC=CC1=C(C)C(=O)[C@@](C)(O)O1 2356694233 XRIPEGMJVMSEPF-AGHHOFFYSA-N 360.494 4.370 30 1 FIEF O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2ccsc2)(C(F)(F)F)O1 6525016 GRDZNEGXYCQIJN-CQSZACIVSA-N 359.275 4.398 30 1 FIEF N#Cc1ccc(Cn2ccnc2)cc1Oc1cccc(Br)c1 28255554 XENZKNOSOFDDED-UHFFFAOYSA-N 354.207 4.358 30 1 FIEF C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2-c2ccccc2)cc1 29405285 IBRXJYCYBJMOLG-UHFFFAOYSA-N 367.503 4.069 30 1 FIEF N#Cc1ccc(Nc2nc(N)nc(Oc3ccc4ccccc4c3)n2)cc1 40380202 KAHMERDCNLOGPU-UHFFFAOYSA-N 354.373 4.015 30 1 FIEF CCCCCCCCNC(=N)N/C(N)=N\c1ccc(Cl)c(Cl)c1 42966722 STODNPAQAJZXOO-UHFFFAOYSA-N 358.317 4.414 30 1 FIEF CO/N=C1\C[C@@H](c2ccc(OC)cc2)N(C)[C@@H](c2ccc(OC)cc2)[C@@H]1C 73167638 QUGYACFPFRVFPQ-JPAACNOYSA-N 368.477 4.460 30 1 FIEF CC1=C(O)[C@@](C)(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)SC1=O 101125896 YMFUYZIFXVRDMR-HXUWFJFHSA-N 354.427 4.458 30 1 FIEF CC(=O)O[C@H]1C=C(C)C(=O)[C@H](O)[C@H]1/C(C)=C/C=C\[C@H](C)/C=C\CC(C)C 238780530 BIDUCWUUQWSKTB-DHLFMHICSA-N 360.494 4.165 30 1 FIEF C=CCc1cccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@H](C)N4)[nH]c12 587122647 CSFYSLCLDMDXCD-HZMBPMFUSA-N 361.371 4.462 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c2nc(Cl)ncc2c1 587909470 XGLDWMQRPGASPX-UHFFFAOYSA-N 359.212 4.354 30 1 FIEF CCOC(=O)[C@@]1(CCCCCCC#N)c2c(F)cccc2C[C@@H]2CCCN21 963112899 XTJOSFBFFLYIMG-PGRDOPGGSA-N 372.484 4.469 30 1 FIEF CC1=CC(=O)C=C(Br)[C@]12NCCc1c(Cl)cc(Cl)cc12 963127187 ZNIOAKPIWWMGGU-HNNXBMFYSA-N 373.077 4.142 30 1 FIEF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2c(F)cc(C#N)cc21 1857586361 NVLLFQDMNSDQJZ-UHFFFAOYSA-N 371.415 4.351 30 1 FIEF Cc1cn2cc(C(=O)N3CCCC[C@@H]3C)cc2c(C#Cc2ccsc2)n1 29124904 GFPFHIJEQOBAKN-INIZCTEOSA-N 363.486 4.119 30 1 FIEF COc1ccc(C(=O)/C(C)=C/c2ccc(N(C)C)cc2)c(OC)c1OC 29567733 JJXBSZIMKKNQQD-BUHFOSPRSA-N 355.434 4.065 30 1 FIEF C=CCN(C)CC[C@]1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1 53246849 TZBHZBWNMQYPPB-OAQYLSRUSA-N 355.865 4.456 30 1 FIEF N/C(=N\c1ccc2c(c1)CCCCN2CCN1CCCC1)c1cccs1 84596916 DYZCLXUKWFEWGV-UHFFFAOYSA-N 368.550 4.024 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Br)cc1)O2 587370227 CNACXQXQQJVYQB-SFHVURJKSA-N 371.234 4.114 30 1 FIEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)ccc(Cl)c1F 587916603 OWNJRXLTFPFWKR-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C 2356316015 WFZJPTGGAJQTCK-IPYFZPTRSA-N 360.469 4.241 30 1 FIEF CC(C)=CCCC(C)=CC[C@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O 2356468801 QTORDDSSLVGNHO-LEWJYISDSA-N 356.418 4.087 30 1 FIEF COc1cccc2sc3cc(C#CC4(O)CCCCC4)ccc3c(=O)c12 61969063 QVCKCKKAUHLFNR-UHFFFAOYSA-N 364.466 4.470 30 3 FIEF O=C1C[C@]2(CCCN(Cc3ccccc3)C2)OC=C1c1ccc(F)cc1 26377107 LVFXHABKQPKGQK-QFIPXVFZSA-N 351.421 4.191 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc(C#N)cc(Cl)c2[nH]1 587228844 ZJJPZVLQRGYNBH-UHFFFAOYSA-N 360.889 4.497 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)s2)N1 587845731 FNBLEXIXTOWONT-JDNHERCYSA-N 365.271 4.319 30 1 FIEF CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CCCCCC)nn1 653894830 SYKYBCXMBQZPNO-VQTJNVASSA-N 353.551 4.436 30 1 FIEF C=C(C)[C@H]1Cc2c(c(C)c(O)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437084 OUBVQJFEUNRWQK-FZKQIMNGSA-N 368.429 4.013 30 1 FIEF biogenic CC(C)c1ccc(-c2nc(SC[C@H]3CCCCO3)[nH]c(=O)c2C#N)cc1 103219124 VCCWGDZGQGJHMG-MRXNPFEDSA-N 369.490 4.093 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3C[C@@H]3C)cc2)cc1 169706311 VLBAYCCPAVGRPA-IUKKYPGJSA-N 361.485 4.188 30 1 FIEF N#Cc1ccc(OCc2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 587191318 STAUYDNRUHQGNM-UHFFFAOYSA-N 351.369 4.110 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1N[C@@H]1CCCC[C@H]1O 587902803 PNWUBPFJMVNXKR-WOJBJXKFSA-N 355.865 4.464 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@H]1CCCN1Cc1ccccc1)C2 1772619589 SDIVBCXPRPMWCU-TVNWYLLRSA-N 363.457 4.034 30 1 FIEF CC(=NO)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 1857623454 DAJBMKKLLJTPAS-SPKZCENISA-N 360.498 4.217 30 1 FIEF COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C 40860464 GWGFEUVZNZOACY-AWEZNQCLSA-N 372.472 4.089 30 1 FIEF COc1ccc2c(/C=N/Nc3ccnc4cc(OC)ccc34)ccnc2c1 43021604 YNGKBHZTWSAORW-ZMOGYAJESA-N 358.401 4.246 30 1 FIEF COc1cc(N=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC 72141537 XDJCTTBPTKOFGZ-UHFFFAOYSA-N 373.408 4.426 30 1 FIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC[C@@]3(COC(C)=O)O[C@H]3C[C@@H]12 195492469 FZPXORVKUGLVCP-VWSJARCXSA-N 374.477 4.032 30 1 FIEF N#Cc1ccc(Nc2nccc(=NCc3ccc(C(F)(F)F)cc3)[nH]2)cc1 473248976 RNSYNDAURDULIZ-UHFFFAOYSA-N 369.350 4.145 30 1 FIEF C#CCC1(c2nc3ccc(I)cc3[nH]2)CCCCC1 586877873 UDUPARGPHWJBTP-UHFFFAOYSA-N 364.230 4.393 30 1 FIEF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736042 YJOCVXCBWCKNSD-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF CCOC(=O)CC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916697 SUQJRQRBUKKCAO-UHFFFAOYSA-N 374.795 4.023 30 1 FIEF C=C(C)[C@H](O)COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12 1857533985 BLEHFVQPHJCOSJ-MRXNPFEDSA-N 370.401 4.200 30 1 FIEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1nccc(Cl)n1 1857589631 UYWZBFAKOSZHCJ-NSHDSACASA-N 373.247 4.019 30 1 FIEF COC(=O)[C@]1(CC=C(C)CCC=C(C)CC=C(C)C)C[C@H](O)C=CC1=O 2356728024 XEIUHZXJBBVURZ-DENIHFKCSA-N 360.494 4.455 30 1 FIEF CCOC1=C/C(=C/C=C2/C=Cc3cccc([N+](=O)[O-])c3N2)C=C(Cl)C1=O 15973773 MXJFMGHKZKCJSV-WIBFLXDLSA-N 370.792 4.470 30 3 FIEF O/N=C(\NC1CCCC1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72186149 KTJWQGKXTGJTHJ-UHFFFAOYSA-N 369.318 4.098 30 1 FIEF COc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(/C)CCCC(C)=O 95587237 DMSQHIJLAFYSCV-UKVBOPMISA-N 374.477 4.138 30 1 FIEF N#Cc1cccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c12 587259133 XPFQOMUCJYGJBZ-SFHVURJKSA-N 369.428 4.006 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccs2)N1 587845295 DMDMZJWXWFJCFV-QLJPJBMISA-N 365.271 4.341 30 1 FIEF Cc1ccc2[nH]ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888757 NEUBLEQHNQKNDT-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(N)=O)CC[C@@]23C)C1 2356477325 ROGOIRNZFGWBLA-XJPOOGSMSA-N 359.510 4.149 30 1 FIEF Cn1c(O)c(C(=O)C=Cc2c(Cl)cccc2Cl)c(=O)c2ccccc21 2356845796 OHPCZYVSMMIJEA-UHFFFAOYSA-N 374.223 4.447 30 1 FIEF CCCCCCC1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCC#N 4213928 DHQKPCLYKLMMPV-PMACEKPBSA-N 371.481 4.129 30 1 FIEF C[C@@H](CCOc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 6437133 VNIZVGJYFGDOPC-LBPRGKRZSA-N 368.385 4.206 30 1 FIEF biogenic C[C@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(F)c3)c2)C1 72102497 HPXFAGBFHVSSSN-YGBQUJJQSA-N 361.392 4.266 30 1 FIEF Cc1ccc(Oc2ccc(/C(=N/O)NCc3cccs3)cn2)c(C)c1 72186306 NMFBSRPMPSXKIU-UHFFFAOYSA-N 353.447 4.478 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OC 103541600 OHGOLAVHWRLRST-VJWQYWRGSA-N 361.397 4.277 30 1 FIEF Cc1cc(F)cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895083 BUCFZVZWIVAHJR-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)cc1OC 587899767 GTZJBRUUUIVFBB-UHFFFAOYSA-N 366.642 4.102 30 1 FIEF CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587900495 MNVWUWLQGHYYRR-UHFFFAOYSA-N 371.864 4.239 30 1 FIEF COc1cc(C(=O)/C=C/c2ccc3c(ccn3C)c2)cc(OC)c1OC 653858614 KDDBPUMGQOKXBZ-SOFGYWHQSA-N 351.402 4.100 30 1 FIEF CCCCCCCC[C@@H]1[C@@H]2Cc3c(O)cc(C(=O)O)c4c3[C@H]2[C@H]1C(=O)C4 2356418181 BVFQMUASGNWWME-QVEMZERUSA-N 356.462 4.468 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)C=C[C@](C)(O)CCC=C(C)CC[C@@H]2O[C@@]21C 2356499605 HVKLCFQGBOCFBB-CBPXPLCBSA-N 362.510 4.486 30 1 FIEF CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 13839759 FPGLCPXACSEGED-PJIJBLCYSA-N 358.388 4.139 30 1 FIEF Cc1ccc(NC(=O)[C@@H](C)SC2=CC(=O)c3ccccc3C2=O)cc1 28457779 TUYYXLGPBRNJBG-CYBMUJFWSA-N 351.427 4.018 30 1 FIEF N#Cc1ccc(C(=O)N2CCC(CCOCc3ccc(F)cc3)CC2)cc1 33311802 UARBSCYTXNVLSB-UHFFFAOYSA-N 366.436 4.156 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccncc1 103522645 RKFUEICSKYIUBC-DWCVXDBQSA-N 374.440 4.457 30 1 FIEF C=C1CCC[C@H]2[C@]3(C)CC4=C(O[C@]3(C)CC[C@@]12C)C(=O)C=C(OC)C4=O 137893434 ONFNUJPYNGMFOX-KDXIVRHGSA-N 356.462 4.264 30 1 FIEF N#Cc1ccc(NC(=O)NC2CCN(C/C3=C\CCCCCC3)CC2)cc1 169363124 UFDXRONLTRWNBO-SWNXQHNESA-N 366.509 4.425 30 1 FIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H]5COC[C@]43C5)[C@H]1CC[C@@H]2OC1CC1 299808575 VAEMUJTUEPUFST-RQXLHQBNSA-N 356.506 4.302 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1 587228620 UTPNJSUOQXSRLH-UHFFFAOYSA-N 364.421 4.020 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C(N)=O)s1 963199692 CRZVSHWPYVURKW-WIYYLYMNSA-N 373.481 4.059 30 1 FIEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(F)cc2F)cc1OC 64549611 RLGUEZGNHSDBGQ-SXFWLWNESA-N 354.352 4.281 30 1 FIEF N#Cc1c(N/N=C/c2ccc(F)cc2)nc(S)nc1-c1ccc(F)cc1 96932742 ZZNOZHSXDGVQEX-LSHDLFTRSA-N 367.384 4.028 30 1 FIEF CCCCn1cc2c3c(c(-c4ccc(O)cc4)ccc3c1=O)C(=O)C(O)=C2 238789658 BOYPFACULHIKEZ-UHFFFAOYSA-N 361.397 4.269 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(-c3cncc(C#N)c3)cc1)O2 587396204 XRRGTJYMCOGBSG-NRFANRHFSA-N 355.397 4.217 30 1 FIEF CC=CC1=C[C@@](OC)(C(C)=Cc2ccc(OC)c(OC)c2)C(OC)=CC1=O 2356598501 RTGCRNLCDARGGB-JOCHJYFZSA-N 370.445 4.108 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@@](C)(OC(C)=O)CCC(=O)C[C@H]1C 2356677506 RSHXWLJDIFMEHT-WESWALGWSA-N 362.510 4.319 30 1 FIEF CCC[C@@]1(O)CCC2=C(C1)C(=O)c1cc3cccc(OC)c3cc1C2=O 84617162 PFGHUSSKUIXHKF-JOCHJYFZSA-N 350.414 4.239 30 1 FIEF biogenic Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587572531 PRQWEQGSJOBFIJ-SIKLNZKXSA-N 357.365 4.275 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)s2)N1 587848916 PVUFZJNVHOEJNP-JDNHERCYSA-N 365.271 4.319 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CCC3 587908695 GTFPLLGRECTUKN-UHFFFAOYSA-N 363.844 4.387 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC(=O)C(F)F)cc1 587914496 HMAXCUMZEWWBIV-UHFFFAOYSA-N 362.759 4.155 30 1 FIEF COc1ccc(/C=N\c2ccnc3cc(OC)c(OC)cc23)cc1OC 18046611 JIGAQXOHSFIRIS-UUYOSTAYSA-N 352.390 4.020 30 1 FIEF in-man CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC3CCCC3)cc2)s1 36185008 VRAXRLXICUHWFA-AWEZNQCLSA-N 370.474 4.133 30 1 FIEF C/C=C/C#CC#C/C=C/C=C\CCOC(=O)/C=C/c1ccc(O)c(OC)c1 38697889 KCUYKCLNDJQUQH-PKMWOLKKSA-N 362.425 4.043 30 1 FIEF O=C1/C(=N/Nc2ccc(F)cc2)C(O)=Nc2c(Cl)ccc(Cl)c21 96910624 JYZJKVGWSAGQRJ-BKUYFWCQSA-N 352.152 4.385 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587421910 OFAQEHIHZYILMS-FTRWYGJKSA-N 353.805 4.162 30 1 FIEF CCOC(=O)C1=C(O)/C(=C/c2c(F)cccc2F)O/C1=N\c1ccccc1 618004078 WBNWRSPWYRWEHG-QUCAZCOOSA-N 371.339 4.441 30 1 FIEF N#C[C@@H]1C(=O)c2ccccc2[C@]12NCCc1cc(-c3ccccc3)ccc12 962668941 PDLVLZQXCJMWKY-VWNXMTODSA-N 350.421 4.079 30 1 FIEF O=C1C=C[C@]2(c3ccccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962709377 NVXSFCPNDWDDSV-OYHNWAKOSA-N 365.473 4.185 30 1 FIEF CC(=CC=CC(C)=C1C(=O)C[C@@H]2[C@@H]3CCC(=O)C[C@H]3CC[C@]12C)C(=O)O 2356339726 VPELENZNBAVUTK-KLSTYFJDSA-N 356.462 4.265 30 1 FIEF C=CCN1C(=O)c2ccccc2Sc2ccc(C(=O)NCCC)cc21 3040711 DZAHYYNEEHPJLZ-UHFFFAOYSA-N 352.459 4.124 30 3 FIEF COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C#N)cc2)cc1 473096112 YMGSFECOXFPKGP-UHFFFAOYSA-N 364.426 4.035 30 1 FIEF Fc1cccc(-c2nc3cnc(C(F)(F)F)[nH]c-3n2)c1C(F)(F)F 587098590 UIBLUBCDRZICIG-UHFFFAOYSA-N 350.197 4.148 30 1 FIEF C[C@H](C#N)[C@@]1(C(C)(C)C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572248 UNDSNFXBZRXKGJ-QKAVXHIFSA-N 351.402 4.298 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(O)c(Br)c1 587915168 LKWGTTVJPBNEOL-UHFFFAOYSA-N 355.590 4.356 30 1 FIEF Cc1ccc(N[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccn2)cc1 653901704 GSPXIIFNAOZUBT-FQEVSTJZSA-N 370.408 4.435 30 1 FIEF C=C(C)[C@H]1CCC(C)=CCC[C@@](C)(Cl)[C@H](O)CCC(CO)=C[C@@H]1O 1857742085 ULCXHSSDMPWXNN-IYWMVGAKSA-N 356.934 4.117 30 1 FIEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/N=C1\SCC(=O)N1Cc1ccccc1)C2 1857770610 DBUSXAWNVRFBAP-KZDHFQJYSA-N 355.507 4.320 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)[C@@H](OC(C)=O)C[C@@H]12 34602245 VAIRPKPEPRJXML-YYNDNBNRSA-N 374.477 4.030 30 1 FIEF CC1(C)CC(=O)C(S(=O)(=O)Nc2ccccc2)=C(Nc2ccccc2)C1 103187230 VIFYEYHFJJMSTL-UHFFFAOYSA-N 370.474 4.141 30 1 FIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(F)cc1 104115976 JBELPYXIRKUGOL-HVESIFNPSA-N 373.432 4.264 30 1 FIEF CCCN1CCC2(CC1)c1sc3nc(C)cc(C)c3c1OC(=N)[C@@H]2C#N 169691532 FFHUAJQULXIEMD-AWEZNQCLSA-N 368.506 4.166 30 1 FIEF Clc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2n1 586908592 CHSKKFGIGMZDMF-SFHVURJKSA-N 361.873 4.261 30 1 FIEF CN(C)/C=C1\C(=O)CC(C)(C)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514191 VWNPKVBZVYBUDB-PZSRYKBRSA-N 367.489 4.104 30 1 FIEF CCOc1ccc([C@@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524385 NLKHDIPQOZQDFV-QFIPXVFZSA-N 350.414 4.024 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(Cc3ccccc3[C@@H]2C#N)N1 587738898 DHQDQHUNUJOPOX-VZMUKZCBSA-N 371.253 4.181 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccsc2)N1 587852919 JHZQFISOEUAAAI-QLJPJBMISA-N 365.271 4.341 30 1 FIEF CCN(CC)C(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587917006 WOVITFPOGYDDMF-UHFFFAOYSA-N 359.828 4.370 30 1 FIEF CCN(CC)C1=CC(=O)/C(=C/NN=C(c2ccccc2)c2ccccc2)C=C1 13122178 KZXUOYHHWGNPKB-DYTRJAOYSA-N 371.484 4.277 30 3 FIEF COC1=C(C)C(=O)c2c(cc3c(c2O)[C@@](C)(CCC=C(C)C)[C@@H](C)O3)C1=O 1630728 QAXYHXVBDHVKGC-DMZKTXOQSA-N 370.445 4.477 30 1 FIEF biogenic,in-vitro O=C1Nc2ccc(Cl)cc2[C@](C#Cc2ccccn2)(C(F)(F)F)O1 5940555 UNHDJMPLTLYTTJ-OAHLLOKOSA-N 352.699 4.106 30 1 FIEF CC(C)(C)OC(=O)N[C@@H](CCCCCS)C(=O)NC1CCCCCC1 14969983 RTVMPAGMFUPGRI-INIZCTEOSA-N 372.575 4.209 30 1 FIEF CCOc1cccc(-c2nc(CN(CCC#N)Cc3cccnc3)co2)c1 72102948 AWRMUEUFJMXADN-UHFFFAOYSA-N 362.433 4.051 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@@]4(C)[C@H]3CC[C@]21C 253986357 DUSHUSLJJMDGTE-NTGQXENOSA-N 374.908 4.037 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cccc(OC)c1)CC2=O 587470999 XQSPZNAUAGUNDZ-NRFANRHFSA-N 351.402 4.128 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)cs2)N1 587844561 BUXDLZLLQUHOMH-ANRSDYALSA-N 351.244 4.145 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(N)c1C(F)(F)F 587913646 AQWNRTQPNCJPHB-UHFFFAOYSA-N 370.714 4.258 30 1 FIEF CN1C(=O)C[C@@H]2CN[C@@](CC#N)(c3ccc(C(C)(C)C)cc3)c3cccc1c32 963036668 XVTQTFOGKZDMEF-GYCJOSAFSA-N 373.500 4.195 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@H]2[C@H](C=O)c1nc2ccccc2s1 963271226 SVKULEDDNYZYRP-SGTLLEGYSA-N 372.877 4.128 30 1 FIEF CN1C(=CC=N/N=c2/sc3ccccc3n2C)Sc2ccccc21 1857626796 ZTFMTWHZZFQOKF-KIOGZRBVSA-N 352.488 4.210 30 1 FIEF Fc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1F 586910158 MNZPFODQAJOZOS-HXUWFJFHSA-N 362.420 4.491 30 1 FIEF COC(=O)c1cc(Cl)c2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2c1 587189457 CDYUHULKRDZSIQ-SNVBAGLBSA-N 355.781 4.015 30 1 FIEF CCOC(=O)c1oc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1N 587907515 ORNPHOTUTSSCAX-UHFFFAOYSA-N 369.804 4.254 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(SC)nc(O)c2c1 587919475 OZEZVVPOHVCPEZ-UHFFFAOYSA-N 356.834 4.119 30 1 FIEF C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@@]1(OC(C)=O)C3 2356492956 GNNCGPRWVGXRHH-KZYCEEORSA-N 358.478 4.019 30 1 FIEF O[C@H](CNc1ccccc1-c1ccccc1)CON=C(C1CC1)C1CC1 11422308 KNCNOSADGGQHIX-LJQANCHMSA-N 350.462 4.319 30 1 FIEF C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)CCC=O 14884943 SXDGLCCGJJGJRY-FEUCYYSJSA-N 366.413 4.167 30 1 FIEF Cc1ccc(Oc2cc(/C(=N/O)N3CCCCC3)ccn2)c2c1CCC2 72182933 WLUFUTOWJIWFHE-LNVKXUELSA-N 351.450 4.293 30 1 FIEF CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C2CCCCC2)C1=O 95572163 ILOVBELTENVDNL-LFKWTMBYSA-N 373.522 4.484 30 1 FIEF Clc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cn1 586909826 JEWAGHQYSPNMOS-LJQANCHMSA-N 361.873 4.261 30 1 FIEF CCCOc1c(C#Cc2cc(Cl)ccc2OC)cc(C(=O)O)cc1OC 587900471 PWTLZABFVCEUIW-UHFFFAOYSA-N 374.820 4.244 30 1 FIEF N#CCOc1ccccc1-c1c(Cl)nc(Cl)c(=O)n1-c1ccccc1 4168414 BBTCKJIMASYNHH-UHFFFAOYSA-N 372.211 4.109 30 1 FIEF CC(=O)O[C@H]1C[C@H]2[C@H](/C=C(/C)C(=O)/C=C/[C@]1(C)O)[C@]2(C)CCC=C(C)C 144717617 PXISSXSNRLLQOK-WMXSYCDSSA-N 360.494 4.143 30 1 FIEF C#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587558399 RQZBZFCTPACWDA-UGKGYDQZSA-N 360.340 4.216 30 1 FIEF Cc1ccc([C@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587734980 UFLYFGXDRDMHIL-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF N#CCCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883895 CVXJHEMTBPWLOL-UHFFFAOYSA-N 371.267 4.160 30 1 FIEF N#Cc1cccc(N=c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c3ccccc23)c1 1857630069 JDBMGVUWTACFNG-UHFFFAOYSA-N 367.368 4.242 30 1 FIEF CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 49867742 NVPRNAUOZDUTGA-UHFFFAOYSA-N 371.573 4.476 30 1 FIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N(C)Cc3cccnc3)cn2)c1 72102015 OEVCHTXFTWCUGW-FLFQWRMESA-N 362.433 4.154 30 1 FIEF C=C(C)[C@H](CC[C@](C)(O)[C@H]1CC[C@]2(C)CC(=O)C(C)=CC[C@@H]12)OC(C)=O 238769189 LTENKXDBNOULFM-UMBQZNGKSA-N 362.510 4.367 30 1 FIEF COc1cc(C#Cc2ccccn2)ccc1NC(=O)c1ccccc1Cl 473249695 YGCWILYKHYWVLY-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF CC(C)(O)C#Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587529030 HXCUGMVMMSTBSW-QFIPXVFZSA-N 360.453 4.394 30 1 FIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587556655 YUWXKWTVMJIOBD-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF N#Cc1c(-c2ccccc2I)[nH]c2cc(F)ccc12 587634639 NOGHJVXQYWZWMU-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF C=CCNC(=S)n1nc(-c2cc(Cl)ccc2Cl)cc1OCC 587858965 DWXCCDAYMAMCAS-UHFFFAOYSA-N 356.278 4.164 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cc(Br)c1O 587899328 BHQNHUZBUBCOKL-UHFFFAOYSA-N 365.610 4.029 30 1 FIEF Cc1ccc2nc(OCC[C@H]3CCCN3C)c(C#Cc3ccccc3)nc2c1 64548346 AMTQJBJFUHRKKU-HXUWFJFHSA-N 371.484 4.201 30 1 FIEF COc1ccc(OC)c([C@@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)c1 103168804 MUCXKQJRCINITL-QFIPXVFZSA-N 374.440 4.207 30 1 FIEF Cc1c(C(=O)/C=C/c2cccc3ccccc23)[n+](=O)c2ccccc2n1O 138191157 GUSXBKYQYCSUIE-BUHFOSPRSA-N 357.389 4.151 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc(N2CCOCC2)c1 587904442 MBLFOJFHIRCHCD-UHFFFAOYSA-N 362.256 4.238 30 1 FIEF CCCCCCCn1nc(CCc2c[nH]c3ccc(OC)cc23)oc1=O 2382248611 BXNOYMDUUOYKFD-UHFFFAOYSA-N 357.454 4.082 30 1 FIEF O=C1CC[C@@]2(CC3CC3)Cc3c(ccc4[nH]ncc34)C2=C1Br 34633796 XCDCBJRJZQLHEZ-GOSISDBHSA-N 357.251 4.374 30 1 FIEF Cc1cc([C@@H](O)c2ccccc2Cl)nc(Nc2ccc(C#N)cc2)n1 72116586 PVIQLGMOVSQEDA-SFHVURJKSA-N 350.809 4.135 30 1 FIEF CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2CO1)C(=O)C(=O)C(OC)=C3 85599746 YIEXBFWEBRLCNL-GGQLTLKSSA-N 354.402 4.008 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1 587091957 PMJZSWJAAPPJSO-UHFFFAOYSA-N 352.703 4.091 30 1 FIEF Cc1cccc([C@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587732325 LDNKIDCHYBHZFF-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF N#Cc1cccc(-c2cccn([C@@H](CN3CCCC3)c3ccccc3)c2=O)c1 13436644 YYFHILURMYOOQU-QHCPKHFHSA-N 369.468 4.072 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1C(=O)O 587900768 RPQUXCUWFJAFJX-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF COCCOc1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1 587904175 DPFJLFFGDFHXMV-UHFFFAOYSA-N 351.229 4.427 30 1 FIEF CC(C)[C@H](C#N)[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962959901 QPWCFUJLRFMGPD-DOTOQJQBSA-N 352.400 4.194 30 1 FIEF C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO)[C@@H](OC(C)=O)CC[C@@]12C 2356667603 XRYNFDAYKUYUSP-KNPYFFGGSA-N 364.526 4.016 30 1 FIEF 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]1CC[C@@]21CCC(=O)O1 253633559 IIBBPMXKNCZEIK-LVPAAXPNSA-N 350.458 4.002 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(C)CCC#N)cc1)CC2=O 587470694 WHADUMBMWKCYDM-OAQYLSRUSA-N 364.445 4.401 30 1 FIEF CCCC#CC(=O)NCC(=O)Nc1ccc2c3c(cccc13)-c1ccccc1-2 1857616591 IJXSVORAQUXIDC-UHFFFAOYSA-N 368.436 4.345 30 1 FIEF CCC=CC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O)OC(C)=O 2356415327 HMYYVQFIFIZSLH-AQNXPRMDSA-N 374.477 4.403 30 1 FIEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc(Br)cn3)c2O)cc1 13555096 WDKWUMZACAMAHG-KEBDBYFISA-N 371.238 4.103 30 1 FIEF Clc1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)cc1 35001184 BXXORGFNDKNXKB-QGSQVHNNSA-N 353.809 4.091 30 1 FIEF CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C\CC[C@@]1(C)O[C@@H]1[C@@H]2O 38140220 UIWJTSRUBBDRKJ-BYSYGBTMSA-N 364.526 4.257 30 1 FIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccccc3C3=CCCC3)[C@@H]2CO)n1 95869301 HFJSNKMGKKZVEQ-SLFFLAALSA-N 365.502 4.130 30 1 FIEF C=C(C)[C@@H]1CCC(C)=CCC[C@]2(C)O[C@H]2CCC(COC(C)=O)=C[C@@H]1O 256010862 XHPIEOZMYVAMEY-CMOCDZPBSA-N 362.510 4.487 30 1 FIEF Cc1c(-c2nc3ccc(C#N)cc3[nH]2)cc(Br)cc1[N+](=O)[O-] 586980354 VXOYVOPAQBDVJL-UHFFFAOYSA-N 357.167 4.081 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(Cl)cc2)[nH]c1=N 587909100 JFCFZMWKHVEABM-UHFFFAOYSA-N 372.255 4.059 30 1 FIEF O/C(=N\CCC(F)(F)F)[C@@H]1Cc2c(-c3cccc(F)c3)ccnc2O1 61897083 RZYXQAPRQHCEQZ-AWEZNQCLSA-N 354.303 4.100 30 3 FIEF NCCCCCCCCCNC1=CC(=O)c2cc3ccccc3cc2C1=O 101643343 IMYQUBHYPMKASA-UHFFFAOYSA-N 364.489 4.382 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccs1 103202681 QIFHGCRGTGSATJ-JXQUTPRNSA-N 360.475 4.218 30 1 FIEF O=C1CS/C(=N/c2ccc(Br)cc2)N1Cc1ccccc1 104667681 VHYCRXWSVAKCBF-FBMGVBCBSA-N 361.264 4.212 30 1 FIEF C[C@]12CCC(=O)C=C1C=C[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 118933065 PUBMHJJMCXSVQD-IXFYEEPCSA-N 350.458 4.002 30 1 FIEF C=CC[C@@](C)(N)c1nc2cc(OCCCC)c(Br)cc2[nH]1 587257541 FKDWBKUAWSTVLS-MRXNPFEDSA-N 352.276 4.254 30 1 FIEF N#CC[C@@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338855 OMZSNYJMVPRHIE-UNMCSNQZSA-N 374.371 4.094 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc3c(C)cc(C)cn23)cc(OC)c1OC 653817151 OLUQTIOGWNDPII-RMKNXTFCSA-N 365.429 4.478 30 1 FIEF C=C=C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)CCC=C(C)CC[C@H]12 2356306155 FTSIEZFCVAYBNU-FVTFTPSCSA-N 372.461 4.371 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccncc2)cc1 62224729 CLVBEINCUSTXCL-NRFANRHFSA-N 368.396 4.007 30 1 FIEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 104033252 FVBZBVJMAUOLSI-VZFXBBDVSA-N 369.461 4.383 30 1 FIEF N#Cc1cc(F)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569972 TVYLKFAJMQERGH-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1CC(=O)O 587913889 MQFYTVYLNYACRN-UHFFFAOYSA-N 368.738 4.394 30 1 FIEF COc1ccc2c(c1)[C@]1(c3ccccc3SC[C@@H]1C#N)N(C(C)C)CC2 962095222 YFFBQGXFEFRINN-JTSKRJEESA-N 364.514 4.451 30 1 FIEF O=C(NO)c1ccc(CN2c3ccccc3CC[C@@H]3CCCC[C@H]32)cc1 1857568736 UOEQVYQBYSGXBR-GHTZIAJQSA-N 350.462 4.317 30 1 FIEF CC1=C(c2ccccc2)C2=NC3=C(C(=O)CCC3)[C@H](c3ccccc3)N2N1 100457427 HYPKMSAMBTYPQQ-QFIPXVFZSA-N 355.441 4.398 30 3 FIEF CC(C)(C)NCC#CCCC(=O)[C@@](O)(c1ccccc1)C1CCCCC1 13825065 WVHUNUGPJVUITG-HSZRJFAPSA-N 355.522 4.195 30 1 FIEF N#CCCCOc1ccccc1-c1cn[nH]c1-c1cc(Cl)c(O)cc1O 28459104 NAQNPSLRCCTPIG-UHFFFAOYSA-N 369.808 4.491 30 1 FIEF C=C1[C@H]2C[C@@H](OC(=O)/C=C\C=C\[C@H]3O[C@@H]3C)[C@]1(C)[C@@]1(C)CCC(C)=C[C@H]1O2 85549143 XGEYKPJYISPKED-YSLZVJMJSA-N 370.489 4.278 30 1 FIEF Fc1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 103201210 VRYVMWWPJPFMHU-QGMBQPNBSA-N 364.858 4.409 30 1 FIEF C=CCc1cccc2nc([C@H](N)Cc3cccc(Br)c3)[nH]c12 586983844 JMAUNICKRQSCEE-OAHLLOKOSA-N 356.267 4.296 30 1 FIEF N#CC[C@@]1(c2ccc[nH]2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350816 YFXLWAXKKFIYNT-CTNGQTDRSA-N 362.360 4.027 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(C#N)ccc2F)N1 587720538 SHPYBYHOILKQAC-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5([C@@H](C)O)[C@@]4(C)CC[C@@H]32)C1 2356708368 MZXOXBBZTDJDKI-FDWWDLPQSA-N 374.521 4.009 30 1 FIEF C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\N1CCCC1)C2=O 256406611 BLPWZFDTYUVONX-UMRHQQLRSA-N 369.549 4.469 30 3 FIEF COC(=O)c1ccc(NC(=O)c2sc3cc(C#N)ccc3c2Cl)cc1 28465817 VICZRIAFATZPRK-UHFFFAOYSA-N 370.817 4.465 30 1 FIEF CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4o3)c(=O)oc2c1 49776242 QCQWADYRINMUHR-UHFFFAOYSA-N 359.385 4.319 30 1 FIEF C/C(=N\Nc1nc2ccccc2nc1Cc1ccccc1)c1ccccn1 64540555 XRIQPROJKYERMI-WGOQTCKBSA-N 353.429 4.452 30 1 FIEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc1OC 101394839 QSBSKGGCIQUCLV-VWSODTIPSA-N 352.386 4.147 30 1 FIEF C=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 238789727 VMORCWYWLVLMDG-ICMAORMVSA-N 372.461 4.059 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2cc(C(F)(F)F)cnc2[nH]1 587228362 PKLLGTGZAQDWFZ-UHFFFAOYSA-N 370.419 4.386 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1ccccc1Cl)[C@@H](C2)C3=O 587419808 LZVXEUBYIFILKX-BXTJHSDWSA-N 353.805 4.162 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(OC)c(CC#N)c1)CC2=O 587467155 DGBFVXYIMQDZSQ-JOCHJYFZSA-N 365.429 4.300 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cc(C#N)ccc32)N1 587744427 ZWTYHKRPJLCOGH-JEOXALJRSA-N 371.253 4.184 30 1 FIEF Cc1c(S)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896874 QXGGJERNDXFZNO-UHFFFAOYSA-N 364.297 4.301 30 1 FIEF CCCOc1cc(C#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)c1 587904661 SZLACHJDRKKVKT-UHFFFAOYSA-N 358.821 4.324 30 1 FIEF CO/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21 13559452 JVANOWKQUPBUPU-RCCKNPSSSA-N 370.206 4.121 30 1 FIEF COc1ccc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)cc1O 49088493 PKBAAWXJVDKQJO-RTPYTOBHSA-N 368.458 4.286 30 1 FIEF COc1ccc(-c2cs/c(=N\N=C(/C)COc3ccccc3)[nH]2)cc1 95578129 ZBMRRLGIWMHSAE-KGENOOAVSA-N 353.447 4.107 30 1 FIEF C/C(=N\OC[C@@H](O)CN[C@H](C)CCc1ccccc1)c1ccc(Cl)cc1 169325161 KXSWZYQCJZJVRG-NSFLLYQVSA-N 374.912 4.052 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccnc1Oc1ccc(C#N)cc1)O2 587393548 ITCIKIDDKATLQK-FQEVSTJZSA-N 371.396 4.343 30 1 FIEF C#CCOc1ccc(-c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)cc1 587563447 HMVRSXIAKVGRHY-UHFFFAOYSA-N 352.393 4.473 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(C#N)c2)N1 587727158 ATGCIMDPEPXUAW-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc(C#N)c2)N1 587732014 MNCYUDKOUDXECN-XYZCENFISA-N 363.205 4.223 30 1 FIEF CCOC(=O)CCC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587904858 AABMTABZSQTLES-UHFFFAOYSA-N 370.832 4.274 30 1 FIEF CC1=C(C(=O)Nc2cccc(C)c2)[C@H](c2ccco2)C2=C(CCCC2=O)N1 1857568823 LVGNCHBAIBJZCL-NRFANRHFSA-N 362.429 4.195 30 1 FIEF CCCCCC=CCC=CC[C@@H]1O[C@H]1CC=CCCCC(=O)NCCO 2356631425 BXHPMUQFGGSDAK-SFTDATJTSA-N 363.542 4.452 30 1 FIEF C=CC(C)(C)c1cc([C@H]2COc3cc(O)ccc3C2)c(OC)c(O)c1OC 14825544 VNLILVLACYXYJO-CQSZACIVSA-N 370.445 4.297 30 1 FIEF biogenic CC(=O)NCCC#CCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 27755662 CYAYBVWBDOPZFW-OALUTQOASA-N 367.489 4.075 30 1 FIEF CC(/C=C/C(O)=C1\C(=O)[C@H]2CCCN2C1=O)=C\c1ccc2ccccc2c1 100756492 YIQOVUIBXLQTNC-ZXONFOOQSA-N 359.425 4.185 30 1 FIEF CCCCCCCCN1CCN2CCc3cc(OC)c(OC)cc3[C@H]2C1 299811163 IJTUBWAKYXYSTQ-HXUWFJFHSA-N 360.542 4.279 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040186 GHJVMBUWIPLBEA-CVEARBPZSA-N 354.866 4.034 30 1 FIEF C#CCOc1ccc(-c2nc3cc4nc5ccccc5nc4cc3[nH]2)cc1 587564907 ZAEBNRNEUMBKOZ-UHFFFAOYSA-N 350.381 4.338 30 1 FIEF [C-]#[N+]c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894734 XVJVSOJLFCXDTE-UHFFFAOYSA-N 361.203 4.394 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)c2ccccc2)n1 587910908 YKQSOHNEOFPSDU-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF CCC(=O)[C@H](C)[C@H](C[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C)OC(=O)[C@@H](C)CC 2356803100 WSOPNRKJBQQGGJ-QBQAKCNGSA-N 366.498 4.238 30 1 FIEF CC[C@@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 2356820336 FJULNLZHPUVIEX-QOMCPECYSA-N 358.522 4.330 30 1 FIEF C[C@@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 12726681 JJQLCNRBWFCJKA-GOSISDBHSA-N 353.219 4.275 30 3 FIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1csc2ccccc12 606265 IVODCKQKNQQFHA-UHFFFAOYSA-N 366.851 4.270 30 1 FIEF CCCCC/C=C\C/C=C\C[C@H]1O[C@@H]1C/C=C\CCCC(=O)NCCO 27646026 BXHPMUQFGGSDAK-APLXQOAKSA-N 363.542 4.452 30 1 FIEF endogenous,in-man N#Cc1ccc([C@@](O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)c(F)c1 72185366 YRESKFMGHVGGOR-LJQANCHMSA-N 372.321 4.395 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)C1=C(O)[C@@H](OC)OC1=O 101697557 LTLBDIPYZNUXAV-RJYQQXQNSA-N 362.466 4.086 30 1 FIEF biogenic COC(=O)CCCC#CC#C/C=C/CCCCC#C/C=C/Br 140573220 NJEMPHLDPZLATA-GSQCLYJKSA-N 361.279 4.365 30 1 FIEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4F)[C@@H]3CC[C@@]2(C)C=CC1=O 473113702 KFYMKSBTVMAKSK-UROBGFMISA-N 372.461 4.331 30 1 FIEF CN(C)CCOc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586901116 JJRZBBARWLEZJF-UHFFFAOYSA-N 371.440 4.163 30 1 FIEF COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 586916651 NEPSCKVFVGRLHC-JLTOFOAXSA-N 365.820 4.304 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc4c(c1)CCCC4)[C@@H](C2)C3=O 587428702 QEVXQZMVVIVVJW-CVDCTZTESA-N 359.425 4.131 30 1 FIEF N#Cc1cccc(N=c2[nH]c(-c3ccccc3)nc3ccc([N+](=O)[O-])cc23)c1 1857748966 YGVMYAVTABEKHB-UHFFFAOYSA-N 367.368 4.242 30 1 FIEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@](O)(C(C)C)C=C3C(=O)C[C@@H]21 2356330526 SKCNBQAOEARCNB-MIUGBVLSSA-N 362.510 4.059 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc(-n3nnc4ccccc43)cc2)cc1 40973828 YWBSOZPVGDRNDM-OVCLIPMQSA-N 355.397 4.325 30 1 FIEF CC1=CC2=NC[C@H](C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1 49803156 AVZTWJDPZASEBQ-NRFANRHFSA-N 353.425 4.212 30 1 FIEF O/N=C(\NCc1cccnc1)c1ccc(Oc2cccc3ccccc23)nc1 72183130 VLDXNRFHUVEHOE-UHFFFAOYSA-N 370.412 4.348 30 1 FIEF COc1cc(C(=O)/C=C\Nc2ccc3[nH]c(C)cc3c2)cc(OC)c1OC 84688582 HOKPWKZVHSIOPZ-FPLPWBNLSA-N 366.417 4.311 30 1 FIEF CCCCc1cc(O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2n1 263620809 NVYQNWIWAQOMTQ-UHFFFAOYSA-N 373.819 4.054 30 1 FIEF in-vitro C=C1CC([C@]2(CCCCC3OCCO3)CC(=O)c3cc(C)cc(N)c3O2)C1 587411753 KAFUPATXDVOWMZ-QFIPXVFZSA-N 371.477 4.181 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@@H]2[C@H](C=O)c1nc2ccccc2s1 963271223 SVKULEDDNYZYRP-KPZWWZAWSA-N 372.877 4.128 30 1 FIEF COc1cccc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)c1OC 1857653440 NEDPLCXQSYYXCA-NWFDBUFXSA-N 366.413 4.335 30 1 FIEF CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H]1CCC(=O)O1 2356594058 HSBZTFDKHKMFDC-PGRDOPGGSA-N 372.461 4.142 30 1 FIEF C[C@]1(c2nnc(-c3cccc(Cl)c3)o2)CC(c2ccc(C#N)cc2)=NO1 12476792 ZKVQWZLVZYAUQM-LJQANCHMSA-N 364.792 4.301 30 3 FIEF COC(=O)C[C@]1(C)CC[C@]2(O1)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@@H]1O[C@@]12C 15168459 QANDVVHKFKLLCQ-XRYUJSLGSA-N 350.499 4.251 30 1 FIEF N#C[C@@H](c1ccnc(NCCc2ccccc2)n1)c1nc2ccccc2s1 34282798 SCKGBURIWVFYFI-INIZCTEOSA-N 371.469 4.396 30 1 FIEF C=CCOc1cc(N2C(=O)C3=C(CCCC3)[C@H]2O)c(Cl)cc1Cl 103208641 KBYKTNSLTRJARE-MRXNPFEDSA-N 354.233 4.094 30 1 FIEF C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H](C(C)=O)[C@@H](OC(C)=O)C[C@H]12 140131351 POKKLMMGTSYIOG-PMHIGCDOSA-N 374.477 4.078 30 1 FIEF CN(C)/N=C(\C=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253792992 UOYAWZHNPAQSQG-NJFLQLGVSA-N 370.537 4.251 30 1 FIEF C=CCN=c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)s1 587536337 USOPZMJYSUZHEU-NRFANRHFSA-N 368.502 4.231 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587726803 KWNRAUDCTFANPO-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c2c1 587889018 QFQDVCHXCCVINE-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF CC1=C(C(=O)Nc2c(F)cccc2F)[C@@H](CC(C)C)C2=C(CCCC2=O)N1 1857566294 IGBRJZKRSWOGET-CYBMUJFWSA-N 374.431 4.450 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)C=C[C@@]1(C)O)[C@@]2(C)CCC=C(C)C 2356381524 PXISSXSNRLLQOK-OMTGHCCBSA-N 360.494 4.143 30 1 FIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C=CC1=C[C@H](OCC)OC1=O 2356583838 JVOYXRCLVOMFHZ-FEEZOJJESA-N 360.494 4.158 30 1 FIEF CCCCC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 27646065 WYVHLKMCZZDTOU-RIJWQTMCSA-N 363.542 4.452 30 1 FIEF O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1c[nH]c2ccccc12 60248648 HNGJGZFTQRJUIF-UHFFFAOYSA-N 370.364 4.039 30 1 FIEF biogenic CC(C)n1cc(-c2ccc(C#N)cc2)c2ccc(NS(C)(=O)=O)cc21 66166841 LGAUBOVPGJHLSD-UHFFFAOYSA-N 353.447 4.132 30 1 FIEF NCc1sc2cc(C#Cc3ccc4c(c3)CNCC4)ccc2c1Cl 72109985 YUCPZSNUILZADE-UHFFFAOYSA-N 352.890 4.059 30 1 FIEF C/N=C1\S/C(=C\c2cc(C)n(-c3ccccc3Cl)c2C)C(=O)N1C 73390324 FQFUFWASTIPVGU-XXUJCTABSA-N 359.882 4.279 30 1 FIEF C#CCCCO[C@@H]1Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586992755 SYPILGWDGWTXHF-GOSISDBHSA-N 355.393 4.179 30 1 FIEF CCOc1cc(/C=C/[N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1O 587900225 NMBCAQMWYLTBJT-CMDGGOBGSA-N 373.792 4.100 30 1 FIEF CCCCCC=CC[C@@H]1O[C@@H]1CC=CCC=CCCCC(=O)NCCO 2356710201 TYRRSRADDAROSO-LEWJYISDSA-N 363.542 4.452 30 1 FIEF Cc1cccc(CN2CCN(C/C(O)=N/[C@@H]3CCC[C@H](C)[C@@H]3C)C2=O)c1 4930682 SSQOPCFKSUCLLV-JENIJYKNSA-N 357.498 4.014 30 1 FIEF Cc1cc(N/N=C/c2c(O)ccc3ccccc23)nc(-c2ccccc2O)n1 5002985 DHQGOAHGMRINPG-YDZHTSKRSA-N 370.412 4.462 30 1 FIEF CCCCN(CC)c1nc(C)nc2c1NCCN2c1ccc(C#N)cc1C 14975083 ZZTDVMUKEGOBSG-UHFFFAOYSA-N 364.497 4.155 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=O)CC[C@@H]2[C@@H]2CCC3=CC(=O)CC[C@@]3(C)[C@@H]21 299813144 IWRPVTXREVYBHT-QTPSSFORSA-N 372.505 4.265 30 1 FIEF COc1ccc(-c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)cc1O 587787872 ZAUPNLIUGVPCSS-UHFFFAOYSA-N 366.380 4.354 30 1 FIEF CC(=O)c1cc(C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878851 WTDJWEVIUMCFGN-UHFFFAOYSA-N 374.267 4.215 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCO2 587884086 CPFOMSWPJVVRLX-UHFFFAOYSA-N 374.267 4.029 30 1 FIEF O=C1C=Cc2ccccc2[C@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962721925 XZLLJVNTWDOSOM-AOMKIAJQSA-N 365.473 4.029 30 1 FIEF C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C1CC1)c1ccnc2ccccc12 4367563 LZEIKPVKWHAHNK-FVFSHSICSA-N 362.473 4.126 30 1 FIEF COC(=O)C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21 27758051 NYKZVPFDTGQJCF-DLBZAZTESA-N 354.446 4.112 30 1 FIEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1O 587441493 KRDKERPPVOUACK-OPAMFIHVSA-N 366.413 4.017 30 1 FIEF Cc1cccc(C)c1[C@@]1(C=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603967 SRPSRBUWLRTLEI-NFBKMPQASA-N 374.392 4.065 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3N1CC1 1857622104 FNKWWXZAIWNFFS-SQXBVBPSSA-N 355.522 4.018 30 1 FIEF C=C1CC[C@H]2CCC3=C(C2(C)C)[C@@](OCC)(CC(C)=C[C@H](O)C1)OC3=O 2356789744 DQIOKXRRVDHZLR-GSHUGGBRSA-N 360.494 4.446 30 1 FIEF CCCCCCCCCCCCN[P@](=O)(O)[C@@H]1CCCN(O)C1=O 2382237226 BTAJETQFOLUQRY-MRXNPFEDSA-N 362.451 4.063 30 1 FIEF Cc1ccccc1[C@H](Oc1cc(OCc2cccnc2)ccc1C#N)C(=O)O 13558060 UNPSSUUNLAENBV-NRFANRHFSA-N 374.396 4.045 30 1 FIEF COc1ccc(C2(C#N)CCC(NCCc3ccccc3)CC2)cc1OC 26279913 YGAMWRNZUSHDTL-UHFFFAOYSA-N 364.489 4.240 30 1 FIEF COc1c(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)cc1C(C)(C)C 28568918 JSPMORYQUVTKMG-AFUMVMLFSA-N 366.509 4.425 30 1 FIEF C#CCCC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCNC2 36381541 PVTIKTKFFFMPBF-UHFFFAOYSA-N 367.499 4.022 30 1 FIEF C=C(C)[C@@H]1C[C@@]23C(=O)C(C(=O)[C@@H](C)CC)=C(O)[C@](C)(C[C@H]2C1(C)C)C3=O 103558573 DKJCHNIBHLUBRY-WPMQCUFDSA-N 358.478 4.200 30 1 FIEF biogenic,in-vitro C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CCC(C)=CC[C@@H](OC(C)=O)C(C)=CC[C@H]12 299807015 RMBPSPOHCQUDAH-OUUKCGNVSA-N 374.477 4.030 30 1 FIEF C=CCc1cccc2nc(-c3cc4n(n3)[C@H](C(F)(F)F)C[C@@H](C)N4)[nH]c12 587122652 CSFYSLCLDMDXCD-YGRLFVJLSA-N 361.371 4.462 30 1 FIEF C[C@@H](C#N)c1cccc(-c2nc3ccc(I)cc3[nH]2)c1 587188760 VJPPBCWRIDQPIM-JTQLQIEISA-N 373.197 4.462 30 1 FIEF Cc1cc(C#Cc2nc3cc(F)cc(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262166 PFRCGFBGGPDPIS-UHFFFAOYSA-N 374.169 4.081 30 1 FIEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(C#N)cc1)[C@@H](C2)C3=O 587426590 ABAKHRUGOXNGRI-GBXCKJPGSA-N 367.404 4.258 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1C(=O)O 587901199 ZUIJMPAPNZHEAB-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(Br)cc1F 587915911 VLPMDFRPKZKOPX-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF CCC[C@@H](O)C=CC=CC=CC#CC#CCCCOC(=O)c1ccccc1 2356333901 XGDWMJXBOWGAFH-HSZRJFAPSA-N 362.469 4.460 30 1 FIEF CC(=O)Nc1cccc(C#Cc2nc(C)cn3cc(C(F)(F)F)cc23)c1 29125351 UXTSHAUWARJBFB-UHFFFAOYSA-N 357.335 4.020 30 1 FIEF CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@H]2c1ccncc1)CCCC3 40877229 IJHGVZXPADVHCM-SFHVURJKSA-N 374.488 4.138 30 1 FIEF Cc1cc(C)n2nc(SCc3nc(-c4ccccc4)cn3CC#N)nc2c1 113422375 YPAXEPKOHLYXDX-UHFFFAOYSA-N 374.473 4.026 30 1 FIEF C=CCn1c(-c2ccc(N)cc2)cs/c1=N\N=C\C=C\c1ccco1 221680111 UYXINSLLGLEZQI-ALZOZDESSA-N 350.447 4.178 30 1 FIEF N#CC[C@@]1(c2ccoc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338622 QRFOUCHRWRJANE-FPOVZHCZSA-N 363.344 4.292 30 1 FIEF N#C[C@@H]1CCCC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341562 YDJQHMIGYHAFPH-JBYOLUDKSA-N 351.377 4.343 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(O)nc1-c1ccccc1 587902921 SEWYVWJTPWDWPZ-UHFFFAOYSA-N 360.800 4.388 30 1 FIEF C=C1CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@@]2(C)CC[C@@H]1OC(C)=O 2356492152 WYVJRVRCEBBUQW-IIZPIQPGSA-N 374.477 4.174 30 1 FIEF CN(C)/C=N/c1c(C=O)c(-c2ccc(Cl)cc2)nn1-c1ccccc1 6665192 SDTFXMGLISCQCQ-FYJGNVAPSA-N 352.825 4.227 30 1 FIEF Cc1cnn(Cc2cccc3ccccc23)c(=O)c1[C@H](C#N)c1ccccc1 73370728 AKTKLRCQGSCAIO-JOCHJYFZSA-N 365.436 4.409 30 1 FIEF CC/N=c1\c(N/C(O)=N/c2ccccc2Cl)c(O)oc2ccccc12 103632405 YSRKLQYHNAQODC-HKWRFOASSA-N 357.797 4.370 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3ccc4nc(C(F)(F)F)[nH]c4c3)[nH]c12 587120777 VJWJIGYTONITRR-UHFFFAOYSA-N 362.702 4.045 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3cccc(C(F)(F)F)c3)c(C#N)c2c1 587648867 BVKMZHICGUBLTE-UHFFFAOYSA-N 364.348 4.129 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CCCC2)N1 587734715 SPUDJVSFZICQCY-PIGZYNQJSA-N 351.263 4.422 30 1 FIEF N#Cc1cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c2cc1C#N 587782997 VFTLWAYPWRDENO-UHFFFAOYSA-N 366.380 4.258 30 1 FIEF C#Cc1ccc2c(c1)CC[C@@]21N[C@@H](C)Cc2ccc(F)c(Br)c21 587816757 CNWBJQMFDBBAAB-FKIZINRSSA-N 370.265 4.294 30 1 FIEF C=C1[C@H]2C[C@H](OC(=O)C=CC=C[C@@H]3O[C@@H]3C)[C@@]1(C)[C@@]1(C)CCC(C)=C[C@@H]1O2 2356638257 XGEYKPJYISPKED-MMCSLPJJSA-N 370.489 4.278 30 1 FIEF C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\N1CCCC1)C2=O 256406595 BLPWZFDTYUVONX-SBUSQBNSSA-N 369.549 4.469 30 3 FIEF C[C@H](NC(=O)[C@@](Br)(C#N)C(C)(C)C)c1ccc(Cl)cc1 103166742 VAGHDAWLRIGSLQ-BONVTDFDSA-N 357.679 4.221 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(OC)cc1Cl 587900187 NGIBQOBMLQKHSI-UHFFFAOYSA-N 351.185 4.109 30 1 FIEF COc1ccc2c(c1OC)[C@@](C)(c1ccc(C#N)cc1Cl)N(C)[C@H](C)C2 962572447 KYWLXMOMMDFRAZ-LRTDBIEQSA-N 370.880 4.369 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@@H]12 2356437504 VAIRPKPEPRJXML-XCRACJGTSA-N 374.477 4.030 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 254134701 NJCJHGJZWVIYPY-GRWJBRFTSA-N 370.489 4.043 30 3 FIEF C=CCc1cc(C2=NCCO2)ccc1OCCCCCc1cc(C)no1 27307982 QNFVCRZEOACUMQ-UHFFFAOYSA-N 354.450 4.280 30 1 FIEF Cc1cc(Nc2cc(C)c(C#N)c(SCCCCCC(C)(C)O)n2)n[nH]1 71334580 DGCCLQLTEFJOAA-UHFFFAOYSA-N 373.526 4.460 30 1 FIEF CCCCCCCCCCCC1=C(C(C)=O)C(=O)C=C(OC(C)=O)C1=O 103198463 IEUIGGZRQQCXTL-UHFFFAOYSA-N 362.466 4.392 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(Br)cc(C=O)c3)nc2c1 586982656 NUDVQKUJFSZFMF-UHFFFAOYSA-N 360.598 4.330 30 1 FIEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587512469 OISASKONPFPHRH-OAQYLSRUSA-N 362.385 4.248 30 1 FIEF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1CC#N 587578062 PZHGMYQILZYQBE-SIKLNZKXSA-N 374.396 4.037 30 1 FIEF C=C1C(=O)O[C@@H]2C(=O)[C@H](C)CCC=C(C)CCC=C(C)C[C@@H](OC(C)=O)[C@@H]12 2356802905 WNHZRLIAMLEDBY-FEGHXTNJSA-N 374.477 4.078 30 1 FIEF Cc1oc2c(c1-c1nc3cc(C#N)cc(Br)c3[nH]1)C(=O)CCC2 586902605 DAKPBEYSUOUZCY-UHFFFAOYSA-N 370.206 4.285 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3coc(-c4ccccc4Cl)n3)[nH]c12 587062038 AQVBDXXOPAIFIB-UHFFFAOYSA-N 356.172 4.458 30 1 FIEF C[C@]1(c2ccc(C#N)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587611200 FTOPQDBUGRZJPY-FXAWDEMLSA-N 363.394 4.202 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c[nH]c2ncc(Br)cc12 587910948 ATJUPEJSIHAFFU-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1[C@@H](CC#N)C1(C)C)N(C)[C@H](C)C2 962619884 HMCAEWLMVGKFFV-BVEDMNCXSA-N 356.510 4.371 30 1 FIEF C/C(=N\OC(=O)c1ccccc1Br)c1nc2ccccc2o1 1857770216 LTZNAMGFSYKBIU-VXLYETTFSA-N 359.179 4.171 30 1 FIEF CNCCN1CCC(c2ccc3[nH]c(-c4ccc(C#N)cc4)c(C)c3c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c1nc2cc(C#N)c(C#N)cc2[nH]1)C1CCCC1 587224124 DUKHQTMAJPUOKZ-KRWDZBQOSA-N 365.437 4.062 30 1 FIEF C#Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814388 HMPRICOHHDDFCY-HXPMCKFVSA-N 358.254 4.367 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587820184 YOAHIYFFRUADDS-HWOJHCLVSA-N 366.274 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)OC(C)(C)C)cc1N 587900131 IJSWDJLYGQMHTF-UHFFFAOYSA-N 357.837 4.286 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)cc1OC(F)(F)F 587914424 FVRAQZQWZRVFIB-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF O=C(C=C1N[C@@H]2CCCC[C@H]2NC1=CC(=O)c1ccccc1)c1ccccc1 2356316823 RRRCNKSFZNYVIJ-WOJBJXKFSA-N 372.468 4.024 30 1 FIEF CC(=O)O[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356622591 JIYCHSGWJICLGK-JSTUDNDLSA-N 372.505 4.265 30 1 FIEF CC(C)c1ccc(-c2c(N)ncnc2C#Cc2ccc(N(C)C)cc2)cc1 28646509 XDTLEXVONPLYBD-UHFFFAOYSA-N 356.473 4.315 30 1 FIEF CCOC(=O)C1=C(C23CC4CC(CC(C4)C2)C3)c2ccc(OC)cc2C1=O 36472822 OEYXOKUIRFJMDG-UHFFFAOYSA-N 366.457 4.425 30 1 FIEF N#Cc1cnc(C(=O)[C@@H]2CCc3cc(OCc4ccccc4)ccc3C2)o1 71316853 MGLKICUYHKUUSH-GOSISDBHSA-N 358.397 4.113 30 1 FIEF Cc1cc(C)cc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccn2)c1 72185828 ILVVXUOLZRCGEU-UHFFFAOYSA-N 362.433 4.120 30 1 FIEF CN(C)c1ccc(/C=C/C(=O)c2ccc3c(c2O)CCC(C)(C)O3)cc1 95588332 CDRANEIDFOYMQJ-YRNVUSSQSA-N 351.446 4.458 30 1 FIEF N#CC[C@@H]1C[C@@H]2[C@@H](CCC[C@@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506181 ODAOGZQLEMLPDV-ZPFMKOPRSA-N 351.446 4.141 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)cccc1Cl 587880025 NSBHDGYGXFVZAO-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF Cn1ccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886557 LGSSQIRCXCEUOG-UHFFFAOYSA-N 371.267 4.196 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2cc[nH]c12 587888120 CSQRYXDRDQMXMD-UHFFFAOYSA-N 357.240 4.185 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(Br)cccc1C(=O)O 587901894 YVAKDDGUSZYVIO-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF CCc1nc2cnc3ccc(Cl)cc3c2n1[C@@H]1CCO[C@H](CC#N)C1 1857592586 JJHOHPOGCOEIHB-ZIAGYGMSSA-N 354.841 4.434 30 1 FIEF O=C(C=C[C@@H]1CCC=C[C@H]1CO)CCc1ccc(O)c(OC2CCCC2)c1 2356681895 KCKUEEAWIALEGN-OALUTQOASA-N 370.489 4.346 30 1 FIEF CC1(C)CCC[C@]2(C)O[C@@H]2CCC(C(=O)O)=C[C@H]1OC(=O)c1ccccc1 2356740530 PHIJZXKJBLHDRY-HMFYCAOWSA-N 372.461 4.371 30 1 FIEF N#Cc1cnc2cc(O)c(O)cc2c1Nc1cccc(Br)c1 3815334 UMAUXDSUHUAKMF-UHFFFAOYSA-N 356.179 4.024 30 1 FIEF Cc1ccc(Oc2cc(/C(=N/O)NC3CCCC3)ccn2)c2c1CCC2 72101463 UKIYVQKSOPYHFZ-UHFFFAOYSA-N 351.450 4.339 30 1 FIEF N/C(=N\CCCOc1ccc(F)cc1)Nc1ccc(C(F)(F)F)cc1 206939266 GSZIMJLFQMYTIP-UHFFFAOYSA-N 355.335 4.040 30 1 FIEF Cc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587567561 DRKLIWNJLDSKBV-NFBKMPQASA-N 371.392 4.471 30 1 FIEF C=C1CC[C@H](OC(C)=O)C(C)(C)[C@H]1COc1ccc2ccc(=O)oc2c1 14677544 CUPDSIYSUFFHEY-HKUYNNGSSA-N 356.418 4.096 30 1 FIEF biogenic CCN(CC)c1ccc(/C=C2\Oc3ccc(OC(C)=O)cc3C2=O)cc1 66260057 NAAMMDAESYYPMS-NDENLUEZSA-N 351.402 4.074 30 1 FIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(COC(C)=O)O[C@H]3C[C@@H]12 195492459 FZPXORVKUGLVCP-UGDPTOEHSA-N 374.477 4.032 30 1 FIEF CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587337673 OJCGWZOUXYOFJC-BUBGKSFDSA-N 365.404 4.445 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cccc(C#N)c32)N1 587741040 LNSUSQBNJNZHHB-NSPYISDASA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(OC)ccc2cc(CN)ccc12 587911027 FHLYENYYEKGYEV-UHFFFAOYSA-N 351.833 4.369 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)sc1Br 587918819 KCDLXOSSLIINCX-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF C[C@H]1CCC/C1=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12 653793209 LKQZUHQBHPHKTL-MXZRRGHASA-N 351.475 4.447 30 1 FIEF CC(=O)O[C@@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@@H](C(C)=O)[C@]21C 2356680550 LRZCSJKAWUOULE-GESUUGBQSA-N 372.505 4.265 30 1 FIEF O=C(NO)[C@@H](NCc1c2ccccc2cc2ccccc12)c1ccccc1 95556895 ZGMFPFHOIOVRBR-QFIPXVFZSA-N 356.425 4.329 30 1 FIEF C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H](OCC)OC1=O 140132314 JVOYXRCLVOMFHZ-ATCOBMLGSA-N 360.494 4.158 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)oc1C(F)(F)F)O2 587382539 MUJYOBWBVPZYAW-QGZVFWFLSA-N 364.323 4.272 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(Cc3ccccc3[C@@H]2C#N)N1 587738597 BRTNPWPMRAVWAK-DQNAHFDYSA-N 371.253 4.181 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(CNc2cccnc2N)c1 587904557 PUSMERRVKBHZPL-UHFFFAOYSA-N 363.848 4.338 30 1 FIEF COc1ccc(Cn2cc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587909031 IRFOUIBZTRWKGM-UHFFFAOYSA-N 352.821 4.002 30 1 FIEF COc1ccc(C(=O)NO)cc1NCc1cccc(Oc2ccccc2)c1 1772628379 FNZNTHLALGYTFY-UHFFFAOYSA-N 364.401 4.219 30 1 FIEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1O[C@]12C 2356671844 OCJOLSOZGQTKDJ-URGCVATJSA-N 364.526 4.257 30 1 FIEF CC(=C[C@H](O)CC(C)=CCC[C@@H]1C(=O)O[C@@H]2O[C@H]21)CC=Cc1ccoc1 2356785507 AHNQRAOZQXCTKG-IWFBPKFRSA-N 358.434 4.005 30 1 FIEF N#Cc1cccc(NC(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)c1 36423784 VPYLDHNXVDOIKI-UHFFFAOYSA-N 360.461 4.155 30 1 FIEF Cc1cc(-c2ccc(C#N)cc2)c(OCCO)c(-c2ccc(C#N)cc2)c1 95582919 ZCHRSJUVRROXML-UHFFFAOYSA-N 354.409 4.443 30 1 FIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(/O)OC(C)C 103993536 IUUSPRNLWIICTO-FBKQIBBUSA-N 370.405 4.355 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@@]431)C2=O 169349836 ZWXWLIRGVCGFJK-DVZBENKUSA-N 364.441 4.050 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040188 GHJVMBUWIPLBEA-HOTGVXAUSA-N 354.866 4.034 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(F)c(F)c(C(=O)O)c(F)c1F 587914907 IRTZWGLGFILSIG-UHFFFAOYSA-N 358.674 4.003 30 1 FIEF C=C[C@]1(c2ccc(OC)cc2)c2cc(OC)c(OC)cc2C[C@@H](C)N1C 962618953 CQAKZINZLNUUDJ-QRQCRPRQSA-N 353.462 4.018 30 1 FIEF COc1cccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)c1O 1772621897 DJKOAAPUWIRSGM-CIAFOILYSA-N 355.825 4.133 30 1 FIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(C)(C)C(=O)O)[C@@]2(C)CC(=O)O)O1 85721712 SNSXKAUSYCGEJL-ALUGONPKSA-N 352.471 4.118 30 1 FIEF biogenic C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@H]3[C@@H](OC(C)=O)[C@H](C)CN1C 95635859 OSICWVVWEXKSBD-ROBCGSPUSA-N 366.505 4.153 30 1 FIEF in-vitro N#Cc1ccc(N2C(=O)CS[C@H]2c2c(Cl)cccc2Cl)nc1 169351020 KDENHQYJZQFMOZ-HNNXBMFYSA-N 350.230 4.039 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccc(C#N)cn4)cc1)[C@@H](C2)C3=O 587436047 MSIUSUMOECKEDU-FDDCHVKYSA-N 368.392 4.118 30 1 FIEF N#CC[C@]1(c2ccsc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587616732 GFHRZASJUYECOP-FXAWDEMLSA-N 363.394 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(Br)c1 587899571 DHCJNOWLPFIOAJ-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccs3)[C@H](C)[C@H]21 1772576952 DAQUJJFLVAFMJE-SANRVMRLSA-N 360.475 4.218 30 1 FIEF Cc1ccc(C(=O)N2N/C(=C3/C=CC=CC3=O)C[C@@H]2c2ccccc2)cc1 104005817 AJGNQWLSPMDHOR-KEDKVEHMSA-N 356.425 4.036 30 3 FIEF O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cc2ccccc2o1 3959914 FFMBESZUZKEYOJ-UHFFFAOYSA-N 370.213 4.433 30 1 FIEF O=C(/C=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1 29038185 YDTQDEOOXCMWHO-DTQAZKPQSA-N 364.422 4.350 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(F)c(F)cc3[nH]2)c1 587230443 JXFIIYKJPDHVFC-UHFFFAOYSA-N 361.355 4.387 30 1 FIEF Cc1cccc([C@@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587734163 QLTNNARYPDAOAE-KZULUSFZSA-N 359.242 4.198 30 1 FIEF CC=CC=CC=CC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356540825 ALVYBTWHEPTWPX-WENLIBGGSA-N 372.505 4.309 30 1 FIEF C=CCN(CC=C)c1nc(N[C@H](C)CC)nc(Oc2ccc(OC)cc2)n1 82067189 WELJQXNATXNNII-OAHLLOKOSA-N 369.469 4.061 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C=C(C)C)cc2)cc1 113410812 WEGWBRMWWKAYKF-LJQANCHMSA-N 361.485 4.499 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)cc2C#N)N1 587731296 YYHGRBOLMIKJLS-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2ccco2)N1 587736071 YOPZXSPECVRJIN-DIFFPNOSSA-N 363.230 4.263 30 1 FIEF CCC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880428 ZTMMWFPOTJQEIM-UHFFFAOYSA-N 374.267 4.297 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C(=O)[C@H](O)[C@@H]1C(C)=CC=C[C@@H](C)C=CCC(C)C 2356421158 BIDUCWUUQWSKTB-CODJPFMTSA-N 360.494 4.165 30 1 FIEF CC(=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)CCC=O 2356746089 SXDGLCCGJJGJRY-UHFFFAOYSA-N 366.413 4.167 30 1 FIEF C[S@@](=O)c1cccc(C/N=C(\S)NCc2ccc(C(C)(C)C)cc2)c1 28455330 XUDXFFFVNPPXMD-VWLOTQADSA-N 374.575 4.297 30 1 FIEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccncc2)c(OCC=C)c1 40956905 HLVCZACFRHNBEH-VOTSOKGWSA-N 351.402 4.116 30 1 FIEF C=C(C)[C@H](O)CC/C(C)=C/COc1cc(O)cc(O)c1C(=O)[C@H](C)CC 84618940 BVPWFRDKPLQOKL-VYBRZGLESA-N 362.466 4.369 30 1 FIEF C=C1CC/C=C(\C)CC[C@H](C(=C)C)[C@@H](O)/C=C(\COC(C)=O)CC[C@H]1O 95593214 GLBQKJFXGBBJNG-DOKCZWIMSA-N 362.510 4.247 30 1 FIEF CSc1ccccc1-c1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N 200841087 QTQMXFMSQKHOOZ-UHFFFAOYSA-N 350.399 4.142 30 1 FIEF Cc1cc2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2c(C)n1 587089999 HSVSUGCYDGESOH-UHFFFAOYSA-N 365.199 4.499 30 1 FIEF C[C@H](C#N)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339251 RRRHTMREPJTZHO-ZPDQPEGFSA-N 351.377 4.199 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccc(C#N)cc4)n1)[C@@H](C2)C3=O 587436911 VDRWFBRBKHNWCM-SBUREZEXSA-N 368.392 4.118 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@]21C[C@@H]1C(=O)O 587908160 UWPSOZYPTFFUIN-NQIIRXRSSA-N 352.817 4.037 30 1 FIEF CC1(C)OC(O)=C(/C=N/c2cccc(O)c2)c2c1ccc1ccc(=O)oc21 621471776 DNDNHOGINWXVLB-SSDVNMTOSA-N 363.369 4.393 30 1 FIEF C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](OCCO)[C@]4(C)[C@H]3CC[C@]12C 2356549845 HPVUKSCMRWPYFL-KSDMHFFYSA-N 360.538 4.388 30 1 FIEF CN(C)CCN=C1c2ccccc2[C@@H]2[C@H](c3ccccc31)C2(Cl)Cl 27086890 YSANUYQSQGBNTG-HDICACEKSA-N 359.300 4.454 30 1 FIEF C=CCc1cc2c(cc1O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 59234825 AEFIJALBGAGMIC-YUNKPMOVSA-N 356.418 4.384 30 1 FIEF biogenic,in-vitro CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1c(F)cccc1F 72183622 XVGMNZCZELNNBQ-NKFKGCMQSA-N 361.392 4.410 30 1 FIEF CC(C)(O)/N=C(\O)[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N=C(O)C=C[C@@]4(C)[C@@H]3CC[C@@]12C 100054760 LVMYOUOJYSDZSC-VKTLTXAUSA-N 374.525 4.425 30 1 FIEF world CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 104076059 TXPAVDPHIWTZSH-FBKQIBBUSA-N 354.450 4.479 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2cccc(F)c2)N1 587728777 FQBADVIGQGOXRH-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)C=C[C@](C)(O)CCC=C(C)CC[C@H]2O[C@@]12C 2356499608 HVKLCFQGBOCFBB-GXRSIYKFSA-N 362.510 4.486 30 1 FIEF CCCCCC=CCC=CCC=CC[C@H]1O[C@H]1CCCC(=O)NCCO 2356580472 RTDIKSCKKJORSI-RTWAWAEBSA-N 363.542 4.452 30 1 FIEF C#CCCCCCCCCCCC[C@H](O)C[C@@H](COC(C)=O)OC(C)=O 2356648599 JAAHRCLWYKMKQQ-SFTDATJTSA-N 368.514 4.157 30 1 FIEF Cc1cccc2cc(S(=O)(=O)/N=C(\O)Nc3ccc(Cl)cc3)oc12 28086766 KWIMYXCZTLVSJR-UHFFFAOYSA-N 364.810 4.109 30 1 FIEF COc1ccc(-c2ccc3nnc(-c4ccc(/N=C(\C)O)cc4)n3c2)cn1 82081780 WZAMFIDECNROQI-UHFFFAOYSA-N 359.389 4.075 30 1 FIEF CO[C@@H]1CCC(=O)C2=C1O[C@]1(C)CC=C([C@H](C)CCC[C@@H](C)CO)[C@H]1C2 85976504 YQNSDWMPJRRXJM-AVKNAIIRSA-N 362.510 4.179 30 1 FIEF biogenic C[C@@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118932896 FXLVZEFEJCTHMH-JXCDJQEXSA-N 366.501 4.306 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC/C=C(/C)[C@@H]2OC(C)=O 169291069 YMKLZOPPOGQOLH-VMJFWBHXSA-N 374.477 4.030 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1c[nH]c3cc(Cl)ccc13)O2 587379992 NMRZLIGJKCGRPF-FQEVSTJZSA-N 365.820 4.486 30 1 FIEF CCCCCCCCOC(=O)C[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442138 OMFXFIFORPHSQO-VGSWGCGISA-N 374.477 4.495 30 1 FIEF CCOC(=O)CC(=O)c1cc(F)ccc1C#Cc1cc(Cl)ccc1OC 587916543 MAGVEFUYBKCFPW-UHFFFAOYSA-N 374.795 4.023 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H]2CN3CCSC3=N2)cc1 587920872 OFDQZQJAUZSZCQ-SFHVURJKSA-N 368.889 4.208 30 1 FIEF COc1cccc(C(=O)Nc2ccc(Oc3ccc(O)cc3)c(C#N)c2)c1 1857746001 KRFSMDDHVMSHRI-UHFFFAOYSA-N 360.369 4.317 30 1 FIEF CC(=O)O[C@@H]1CC=C(C)C(=O)C[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)CC=C1C 2356551590 LLFWQKZULMFCLD-CZYKHXBRSA-N 362.510 4.367 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@@H]1CC[C@H](O)CCc1ccccc1 2356709885 ZHCXQFHXZFWVRT-HBMCJLEFSA-N 370.489 4.333 30 1 FIEF COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)c2cc(C#N)oc12 26257573 ATETVUDHVLJVIY-UHFFFAOYSA-N 362.172 4.267 30 1 FIEF COc1ccc(CNC2=C(c3ccccc3)C(=O)c3ccccc3C2=O)cc1 102988623 DGWJJTNGZUQVMM-UHFFFAOYSA-N 369.420 4.275 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccnc1 103522727 UQPDCNLZZLJAJX-CTTYSIRESA-N 374.440 4.457 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2C#N)N1 587726488 JBSUBQNEDJGUDM-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF CCc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897641 NGMUCEIUELIHBF-UHFFFAOYSA-N 367.301 4.031 30 1 FIEF N#C[C@@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)C1CC1 13760294 ZECMMNOVVURPKS-QGZVFWFLSA-N 354.793 4.190 30 1 FIEF O/C(=N\Cc1ccccc1)c1csc([C@@H](O)Cc2ccc(F)cc2)n1 82079110 PYOGPUCESICMCM-KRWDZBQOSA-N 356.422 4.063 30 1 FIEF O=CCN1N=C(c2ccc3ccccc3c2)C[C@H]1c1cccc([N+](=O)[O-])c1 103167615 BQJWQBQVZOZUAA-NRFANRHFSA-N 359.385 4.098 30 1 FIEF N#C[C@H](c1cc(Br)nc(Cl)n1)c1nc2ccccc2s1 169718886 VZAPKENCVMMWSZ-SSDOTTSWSA-N 365.643 4.158 30 1 FIEF Fc1ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c1F 587120375 GPUVVMZMVBKFSK-UHFFFAOYSA-N 356.176 4.269 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2)N1 587732526 LWWKSIWDTRZKGF-XIKOKIGWSA-N 359.242 4.280 30 1 FIEF Cc1cc2cc[nH]c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885324 FDAPSJLPWRTKKL-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(CCCN2CCOCC2)c1 587904843 ZGEZBSFAICZRQV-UHFFFAOYSA-N 369.892 4.013 30 1 FIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C(=O)C(F)(F)F)[C@@H]1CCC2=O 653707153 HUUJQYHFDURWJX-UNTXSKPGSA-N 368.395 4.199 30 1 FIEF O=C1C=C[C@]2(c3ccccc31)c1cccc(F)c1CCN2[C@@H]1CCSC1 962709364 NVXSFCPNDWDDSV-IVZQSRNASA-N 365.473 4.185 30 1 FIEF N#CCOc1ccc(-c2cccc([C@H](CC(=O)O)c3nccs3)c2)cc1 1772604638 NAWDBJQXRXVCOR-SFHVURJKSA-N 364.426 4.319 30 1 FIEF O=C1C[C@@]2(CCCN(Cc3ccccc3)C2)OC=C1c1ccc(F)cc1 26377108 LVFXHABKQPKGQK-JOCHJYFZSA-N 351.421 4.191 30 1 FIEF O=C1Cc2c([nH]c3ccc(C(F)(F)F)cc23)-c2cc(CC#CO)ccc2N1 27192688 CWTSTTVAPZAIHN-UHFFFAOYSA-N 370.330 4.224 30 1 FIEF N#CCCN(Cc1coc(-c2cccc3ccccc23)n1)C[C@H]1CCCO1 72101168 VYCRLUHQJSKOIL-LJQANCHMSA-N 361.445 4.389 30 1 FIEF C=CCn1c(NCC)nc2c(c1=O)C(C)(C)Cc1cc(OC(C)C)ccc1-2 95605637 ORASQFNHQMTSJS-UHFFFAOYSA-N 367.493 4.149 30 1 FIEF CS(=O)(=O)c1ccccc1SC1=C(O)C[C@@H](c2ccccc2)CC1=O 299823943 CHLFTWQQOQUQIW-CQSZACIVSA-N 374.483 4.099 30 1 FIEF Brc1nccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c12 586901534 MLXITJAAAKOSOT-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF COc1cc2c3c(c1)O[C@](C)(C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C2)C3=O 587422202 SFDZVTZFMRCPEM-UFBFGSQYSA-N 372.236 4.034 30 1 FIEF Cc1ccc([C@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587734981 UFLYFGXDRDMHIL-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF COC1=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC=C(C)C)O[C@H]2[C@H]1O 2356717581 URXBIEAAUGXNIJ-FKBYEOEOSA-N 360.494 4.407 30 1 FIEF C#CCCCCCCCCCCC[C@@H](C[C@@H](O)COC(C)=O)OC(C)=O 31169970 BCTGQAPLEVXRBK-RTWAWAEBSA-N 368.514 4.157 30 1 FIEF biogenic C=CCC[C@@]1(S(=O)(=O)c2ccccc2)C(=O)O[C@H](CCC)[C@H]1CC=C 40976035 YNKIVQLTPVEJCT-GGPKGHCWSA-N 362.491 4.083 30 1 FIEF CC1CCC(C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)CC1 96273022 LTRWRIPIPVFKAH-UHFFFAOYSA-N 364.514 4.254 30 1 FIEF CCn1nc(-c2ccc(C#N)cc2)c2c3cc(OC)c(OC)cc3ncc21 113391772 IWLICNGFCMBDEP-UHFFFAOYSA-N 358.401 4.160 30 1 FIEF C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1c[nH]cn1 253687722 AQOMKZOLSRMOLZ-YWJLGXAASA-N 354.494 4.129 30 1 FIEF CCC(C)(C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567067 BVCGFKKPRQVFSN-UTKZUKDTSA-N 351.402 4.442 30 1 FIEF Cc1ccccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572807 WXLQPLUHYVTKTA-NFBKMPQASA-N 371.392 4.471 30 1 FIEF CN1CCN(c2ccc(-c3[nH]c4cc(Cl)c(F)cc4c3C#N)cc2)CC1 587631716 JMPIALZMYGLZCD-UHFFFAOYSA-N 368.843 4.251 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1O 587878403 BKHKAQLYOFDTNJ-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)C(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@H]12 2356719435 YMKLZOPPOGQOLH-QWPXSNKBSA-N 374.477 4.030 30 1 FIEF COc1ccc(/C(=N/N=C(/N)S)c2ccccc2)cc1OC1CCCC1 13535345 WUXIKGOYVPMCLW-ZBJSNUHESA-N 369.490 4.014 30 1 FIEF CCOC(=O)c1sc2cnccc2c1Nc1ccc2c(c1)CC/C2=N/O 101393870 PTMZDVIBDZFFRW-JCMHNJIXSA-N 367.430 4.341 30 1 FIEF C=CCN(C[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl)C1CC1 103174525 HLBJRMUPTKPMDK-ZDUSSCGKSA-N 351.281 4.019 30 1 FIEF O=C1N/C(=N\c2ccc([N+](=O)[O-])cc2)S/C1=C\c1ccc(Cl)cc1 103219947 VCCAZURKKJTQCD-ZROIWOOFSA-N 359.794 4.140 30 1 FIEF C=C1CC[C@H]2[C@@](C)(C=O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO 238757100 HYYRFYLAIKNXSR-GEJBJPHPSA-N 362.510 4.225 30 1 FIEF CCO/N=C(\C)c1cc(F)c2ncc(Cc3ccc4ncccc4c3)n2c1 473121839 HJBBFDPKSRIPHZ-AFUMVMLFSA-N 362.408 4.373 30 1 FIEF N#Cc1cccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c12 586999209 VUOYBJPESJSZJC-SNAWJCMRSA-N 368.190 4.096 30 1 FIEF CCOC(=O)C(F)(F)c1ccccc1C#Cc1cc(Cl)ccc1OC 587912842 PTFWUWWCQODHQW-UHFFFAOYSA-N 364.775 4.403 30 1 FIEF C[C@]1(C#N)c2ccccc2C(Br)=CN1C(=O)c1ccccc1 12726678 JJQLCNRBWFCJKA-SFHVURJKSA-N 353.219 4.275 30 3 FIEF CC(C)(C)c1ccc(O[C@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1 7992589 YZLNTXPCAPBKHZ-VMDBTZOUSA-N 362.469 4.099 30 1 FIEF C=C(C/C=C/C=C/Cl)C[C@@H](OC(=O)[C@@H]1CCC(=O)N1C)C(C)(C)C 14585418 PBUCOVRNOZGUGN-ZNRSUNCHSA-N 353.890 4.210 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1O 84708622 XCJXATSREUCGQN-QPJJXVBHSA-N 352.386 4.187 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(C)n1 96900736 ZCYRABKIGMKRBI-ZMESVYRVSA-N 354.450 4.397 30 1 FIEF COc1ccc(N/N=C2/C(=O)c3c(Cl)ccc(Cl)c3N=C2O)cc1 96910620 SMIAYEWVFACWNN-STZFKDTASA-N 364.188 4.254 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 104081773 POLXCCKZLAZYRU-GMQRBVGNSA-N 355.434 4.400 30 1 FIEF C=CC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12 203527133 TUYVEBCAXRVGSI-IRLDBZIGSA-N 363.461 4.223 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc12 587031863 BLEVNNFYAKXXAX-UHFFFAOYSA-N 365.849 4.491 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1 587231142 SXDIVFQDHJUMJH-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF N#CC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338428 OCWZAJREEHWQJJ-IRLDBZIGSA-N 374.371 4.094 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(F)(F)C[C@H]2C#N)N1 587722102 QSKZKJSRVUMEIM-SEFYAATASA-N 373.216 4.277 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C#N)c1O 587899817 JPJFGDGSXRGJGX-UHFFFAOYSA-N 362.610 4.088 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(OC)OC)c1 587909342 POOFMXQXQNIHEN-UHFFFAOYSA-N 352.217 4.088 30 1 FIEF COc1cc([C@@H]2CCCN2/C(S)=N/CCc2ccccc2)ccc1O 13487040 NIAXUAABIQPPHA-KRWDZBQOSA-N 356.491 4.066 30 1 FIEF CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C)O)O2)O1 36177366 JJPMRTIXVDUCCW-UCGFNCKJSA-N 356.547 4.354 30 1 FIEF N#Cc1ccc2nc(COc3ccc(Cl)cc3Br)[nH]c2c1 586977938 RXKPASNPQWTRKK-UHFFFAOYSA-N 362.614 4.429 30 1 FIEF CCc1ccc(-c2ccc(NC3=CC(=O)c4ncncc4C3=O)cc2)cc1 1772646843 IKQMKNRTPRRZKG-UHFFFAOYSA-N 355.397 4.081 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)C=C[C@]1(C)O)[C@@]2(C)CCC=C(C)C 2356381527 PXISSXSNRLLQOK-YEYKPMIPSA-N 360.494 4.143 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@H]([C@H](C)CC(=O)C=C(C)C)CC[C@]21C 2356752048 JEFRLQNZUYQILU-ZTXPJGETSA-N 360.494 4.431 30 1 FIEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@]2(O)[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]12 2356792542 JVQYORPVMANNJV-GZIYIDJWSA-N 374.521 4.201 30 1 FIEF CCCCCCCCS(=O)(=O)n1cc(CCN(C)C)c2ccccc21 36093397 JSKUKLAGWSMANW-UHFFFAOYSA-N 364.555 4.284 30 1 FIEF CCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 104033244 FVBZBVJMAUOLSI-UUZBPDLYSA-N 369.461 4.383 30 1 FIEF C=CCN=c1[nH]c(C)c([C@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)s1 587495896 VHNNCZHAXFSVKS-FQEVSTJZSA-N 372.490 4.010 30 1 FIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)NC1CC1 587903948 WGUBJYVNRQAHDU-UHFFFAOYSA-N 369.848 4.039 30 1 FIEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H]1O[C@@]12C 2356671843 OCJOLSOZGQTKDJ-HLVKXBSQSA-N 364.526 4.257 30 1 FIEF C=C(C)[C@@H]1CC=C(COC(C)=O)CC[C@@H]2O[C@@]2(C)CC[C@@H](O)C(=C)CC1 2356748051 PQTMOQSFGGWIEJ-LRSLUSHPSA-N 362.510 4.487 30 1 FIEF CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C 2356753991 WDZPJYXYXAWZDI-AERDPVEMSA-N 358.478 4.344 30 1 FIEF N#Cc1ccccc1-c1ccnc(-c2cnc3nc(C(F)(F)F)ccn23)c1 28569627 WGUXZUJQKAYUSE-UHFFFAOYSA-N 365.318 4.349 30 1 FIEF O=C(O)CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3c2)c1 29222793 VVTSJWXHSHLBFL-UHFFFAOYSA-N 365.385 4.006 30 1 FIEF C[C@H](Cc1ccc(C#Cc2ccc(OC3CC3)cc2)cc1)NC(=O)C1CC1 113411753 RIFDVTAFMQZSDL-QGZVFWFLSA-N 359.469 4.085 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 118932908 XGXAKUFMJVZCRR-ZDXPPTKHSA-N 352.474 4.226 30 1 FIEF COc1ccc([C@H](C#N)[C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(Cl)c1 587379030 RFLUDUBFDQUZHU-YWZLYKJASA-N 370.836 4.271 30 1 FIEF Cc1cc(C#N)ccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573672 UGDBUASYCIMZRR-KNQAVFIVSA-N 357.365 4.275 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c(NC(=O)C2CCC2)c1 587902211 OAFQTKJBBOEUQK-UHFFFAOYSA-N 369.848 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc(C(=O)O)c1 587914485 GUVKPKWCUKAVDV-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF C/C(=C\CCc1ccoc1)C[C@@H](O)C[C@@H](C)CCC[C@@]12CC(=O)O[C@@H]1O2 85768565 JVRBLQBHZBEWFM-MNKNREGASA-N 362.466 4.148 30 1 FIEF CCOc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(C)o2)c1C#N 96922214 DKHWACGYMPABRQ-UHFFFAOYSA-N 358.401 4.474 30 1 FIEF O=C1CCCC2=C1[C@@H](n1nnc3ccccc31)c1cc(Cl)ccc1O2 299835153 LVMALCYJQRRUJS-IBGZPJMESA-N 351.793 4.074 30 1 FIEF CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21 473108281 LXDVZCODEOQXLW-XDJHFCHBSA-N 354.494 4.385 30 1 FIEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cc3cn[nH]c3cc2[nH]1 586910502 PWFFSDULWSQYTA-OAQYLSRUSA-N 366.465 4.089 30 1 FIEF C[C@@]1(/C=N/Nc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587581915 XWKTZMMAXHMPLC-RAJMRQGUSA-N 374.396 4.210 30 1 FIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886661 VADVPLXGVNFHRQ-UHFFFAOYSA-N 362.256 4.103 30 1 FIEF COc1ccc(Cl)cc1C#Cc1scc(C=O)c1Br 587918648 CBACPPIXZRLMMF-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C(=O)CC=C(C)COC(C)=O 2356519895 SKOAWDUTRYLJOB-VBCWZRPASA-N 360.494 4.385 30 1 FIEF CC(=O)Oc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 95590754 JMYMBMFKLMSSHD-UXBLZVDNSA-N 364.397 4.398 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)C[C@@H]1C(=O)C(=O)C=C(OC)C1=O 169720400 CDRGHPRWMQCYME-RCUJFUOJSA-N 358.478 4.043 30 1 FIEF N#Cc1cc2nc(-c3c(-n4cccc4)sc4c3CCC4)[nH]c2cc1C#N 587031830 BFWLEBUAYSFIKW-UHFFFAOYSA-N 355.426 4.314 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc(C(F)(F)F)cc3C(=O)O)nc2c1 587107396 ACVOFWCDFKEZTE-UHFFFAOYSA-N 365.698 4.472 30 1 FIEF C#CCOc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587798290 ZQBARLLHWBIFTM-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF C#C[C@@]1(Cc2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587809331 AAYIHCUBTHJUBN-YJYMSZOUSA-N 358.254 4.194 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2ccc(Br)cn12 587912174 HYHYMZZNMPFLCF-UHFFFAOYSA-N 361.626 4.159 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(F)c(Br)c1C 587917550 LJLGNYDGYDRUBO-UHFFFAOYSA-N 354.606 4.353 30 1 FIEF C[C@@]12CCC(=O)C=C1CC[C@@]21c2ccsc2CCN1Cc1cccnc1 962997936 NAVGNMVDJPODNU-FGZHOGPDSA-N 364.514 4.486 30 1 FIEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@@H]2C(=O)[C@H]1OC(C)=O 2356693451 IWHOZSDGDLHCCV-FCBXOSMNSA-N 362.510 4.057 30 1 FIEF O=C1NC(=O)/C(=C/c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)S1 95573563 PSGULXDJLJDOOM-OAXSMGAZSA-N 353.374 4.046 30 1 FIEF N#Cc1cc2cccn2c(C(=O)c2ccc(OCc3ccccc3)cc2)c1N 210532593 XEJVJKFUEVQNOB-UHFFFAOYSA-N 367.408 4.203 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253634546 PUBMHJJMCXSVQD-OMCNTIPVSA-N 350.458 4.002 30 1 FIEF Cc1nc(NN=Cc2c(O)ccc3ccccc23)cc(N2CCCCC2)n1 253677970 KCYWCVUWROFTHJ-UHFFFAOYSA-N 361.449 4.080 30 1 FIEF COC(=O)c1cc(Cl)c2[nH]c(C#Cc3ccc(Cl)cc3C)nc2c1 587067071 MCRVOJWLBSUTKL-UHFFFAOYSA-N 359.212 4.365 30 1 FIEF CCC(C)(C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567068 BVCGFKKPRQVFSN-UWJYYQICSA-N 351.402 4.442 30 1 FIEF CC(C)c1nn(C)c2c1[C@H](c1ccccc1Oc1ccc(C#N)cc1)NCC2 962906533 GQUREHRQXYWARS-QHCPKHFHSA-N 372.472 4.443 30 1 FIEF N#CCNC(=O)C(CSCc1ccccc1)CSCc1ccccc1 38464500 VFVRHBZSGAEQNZ-UHFFFAOYSA-N 370.543 4.109 30 1 FIEF Clc1ccccc1COc1ccccc1/C=N/O[C@H]1CN2CCC1CC2 95588384 NFBQZQZVUMBDCU-DUYDGHCJSA-N 370.880 4.364 30 1 FIEF CCCCC/C=C\C[C@@H]1O[C@H]1[C@H](O)/C=C\C/C=C\CCCC(=O)OC 141350194 PCSYHGQVLFQXBT-ZKOZPKCDSA-N 350.499 4.487 30 1 FIEF C=CCc1cccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12 587197829 VAWKHPVGINRSAM-MRXNPFEDSA-N 371.481 4.208 30 1 FIEF N#Cc1ccc2nc([C@@H](N)CCC(=O)Nc3ccc4ccccc4c3)[nH]c2c1 587258597 OYVLCUQVHIEFSV-SFHVURJKSA-N 369.428 4.006 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(Cl)ccn1)CC2=O 587458568 ABCHTLCEPNSIRA-LJQANCHMSA-N 356.809 4.167 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2)N1 587732023 KCZNWTIAYBHISQ-XIKOKIGWSA-N 359.242 4.280 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(C2CC2)N1 587816465 YMNAVFBZSFXCLH-GTNSWQLSSA-N 354.263 4.097 30 1 FIEF C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)[C@@]2(C)COC(C)=O 2356403411 HSIUAOZVUZQLOY-QNBNIDCDSA-N 354.446 4.165 30 1 FIEF CN1CCC2=C(N=C3CCCN3Cc3ccccc3)c3ccccc3N[C]21 2356811255 SQIRGQSYVBLAOZ-UHFFFAOYSA-N 357.481 4.343 30 1 FIEF Cc1cc(O)cc(-c2nn(CC#N)cc2-c2ccnc(-c3cccnc3)c2)c1 45298784 NUAUUAREUGURAU-UHFFFAOYSA-N 367.412 4.212 30 1 FIEF C=C1CC[C@@H](C)[C@](C)(CCC2=C[C@@H](OC)OC2=O)C/C=C\C=C/1C(=O)OC 238736383 WKBFUNWYGOKFCQ-FQGPDSNVSA-N 374.477 4.260 30 1 FIEF CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587881489 ZGVYZPFUFQYPSW-UHFFFAOYSA-N 361.272 4.054 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(N)=O)CC[C@@]23C)C1 2356704032 FUOULFOOQYJMBZ-MPOXXPTFSA-N 373.537 4.191 30 1 FIEF Oc1ccc(/N=C\c2cc(Br)cc(Br)c2O)cc1 2382257200 LXVYHLJBTVCHQI-APSNUPSMSA-N 371.028 4.373 30 1 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 263591126 DAJBMKKLLJTPAS-QYYVTAPASA-N 360.498 4.217 30 3 FIEF O=[N+]([O-])c1cc(/C(Cc2ccccc2)=N\Nc2ccccc2)cc(O)c1O 13472286 KAMMXRACXJGVDW-XLNRJJMWSA-N 363.373 4.065 30 1 FIEF C=CCC1=C[C@@]2(OCC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 29215571 CMOUECQCCIRCLJ-GBSMKCJWSA-N 370.445 4.156 30 1 FIEF C#CCCCCCCCCCCC[C@H](C[C@H](O)COC(C)=O)OC(C)=O 31169962 BCTGQAPLEVXRBK-LEWJYISDSA-N 368.514 4.157 30 1 FIEF biogenic CC1(C)C[C@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(F)ccc2O1 35813990 PKTSPJYSUTZTIX-INIZCTEOSA-N 355.438 4.286 30 1 FIEF C#Cc1c(-c2ccc(OC(F)(F)F)cc2)oc2cc(O)c(C(=O)O)cc12 96272280 CIGQJLGCBGFBJN-UHFFFAOYSA-N 362.259 4.384 30 1 FIEF CC1=C(C)C(=O)C([C@@H](CCCCCCC(=O)O)c2cccnc2)=C(C)C1=O 100033847 YKGCSYPWCNHLIO-SFHVURJKSA-N 369.461 4.395 30 1 FIEF N#Cc1cc2cnc(Nc3cccc4[nH]ccc34)nc2n(C2CCCC2)c1=O 103271598 NZTQSGLQIFZFBB-UHFFFAOYSA-N 370.416 4.003 30 1 FIEF O=[N+]([O-])c1ccccc1C=NN=c1cc[nH]c2ccc(C(F)(F)F)cc12 299817942 NDSVYBZQJLDBJJ-UHFFFAOYSA-N 360.295 4.030 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040190 GHJVMBUWIPLBEA-HZPDHXFCSA-N 354.866 4.034 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(C(F)(F)F)cc1)[C@@H](C2)C3=O 587422679 PXWJLAZBNWXLGE-KXBFYZLASA-N 373.330 4.271 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2ccco2)N1 587733601 OVAKFXXVQFYAHH-PIGZYNQJSA-N 363.230 4.263 30 1 FIEF C=C(C)C1=CC=C(C)CCC=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H]1OC(C)=O 2356691678 SNUPTIUAXWOMCC-VSKRKVRLSA-N 360.494 4.165 30 1 FIEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1 36178280 BDZJQGMIIWGSHK-UHFFFAOYSA-N 357.431 4.083 30 1 FIEF COc1ccc([C@]2(C#N)CC[C@H](C(=O)O)CC2)cc1OCc1ccccc1 299832802 TYJCNJFXIUGDOD-LMTLIKQPSA-N 365.429 4.310 30 1 FIEF CC(C)(C)Oc1cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(N)cc1F 587136346 OQSAJVVYIHEZJM-UHFFFAOYSA-N 359.792 4.049 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C#Cc1ccccc1)(c1ccccc1)O2 587405443 LFXXOBWVBXZDBP-XMMPIXPASA-N 353.421 4.490 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(C#N)c2)N1 587734230 RFZVVNKPKZOKEG-ZMZPIMSZSA-N 359.242 4.258 30 1 FIEF CC[C@@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)N1CCNCC1 587906146 SCAJZBCPYBDCQJ-NRFANRHFSA-N 368.908 4.105 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(F)c3)[C@H](C)[C@@H]21 1772616860 NLOOEIVSCRHOSS-SKRGFDASSA-N 372.436 4.295 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC(=O)[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1 2356573413 MPXJSJVWSXWSNI-JLYSJUQGSA-N 372.505 4.265 30 1 FIEF CC(=O)O[C@@H]1[C@@H]2O[C@]2(C)CC[C@@H]2[C@H](C(C)=CC=CC(C)(C)O)CC[C@]12C 2356601083 IHIQGDFNEWQSEQ-TVASPAASSA-N 362.510 4.175 30 1 FIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2Cl)ccc1O 116759425 DUPPRTUHVNSIFZ-DDEVBNQJSA-N 372.804 4.015 30 1 FIEF C[C@@]12C=C[C@H]3[C@H]([C@@H]1CC[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)CC[C@@]13C 253700171 USBAFPHMCLKQER-CLHHNARBSA-N 352.474 4.226 30 1 FIEF CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1[nH]ncc1C(C)(C)O2 299864933 SFAYJQHFCNNGOD-UHFFFAOYSA-N 356.466 4.461 30 1 FIEF COc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090274 OXJSWBVHBXXSJA-UHFFFAOYSA-N 366.183 4.496 30 1 FIEF Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)o1 587733146 NXWBYLQNWCJYTR-QGHHPUGFSA-N 363.230 4.181 30 1 FIEF Cc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c[nH]c12 587889482 XMWVKQSPDDNFEC-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF C=CCOc1c(CC=C)cc([C@H]2NCCc3ccc(O)cc32)cc1OCC 963329590 PFMNLAXRFDZUDS-JOCHJYFZSA-N 365.473 4.319 30 1 FIEF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@@H](C)[C@]13C 2356442209 SDDRXWBBAHXQBA-BBBDVEMZSA-N 358.434 4.299 30 1 FIEF C[C@@H](C=Cc1[nH]c2ccccc2c1CCN(C)C)CC(=O)[C@H]1OC1(C)C 2356689320 FJFWCYBQKGCHBP-YCRPNKLZSA-N 354.494 4.058 30 1 FIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5)C[C@@H]3N4)cc2)c1 100108100 PFLFSFGZCCVWHJ-QEIWAGNOSA-N 365.480 4.165 30 1 FIEF CC(=O)OC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2[C@@H](C)O 299808251 MRJCRGWDVYJGIC-ZCNMMGBPSA-N 374.521 4.059 30 1 FIEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)O)CC2)cc1OCc1ccccc1 299832805 TYJCNJFXIUGDOD-VVOJOOEHSA-N 365.429 4.310 30 1 FIEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)N[C@H](C)CC)cc3)nc12 586939736 SGTNVFGZDLHHSS-CQSZACIVSA-N 369.490 4.035 30 1 FIEF CC(C)C[C@@H](C=O)NC(=O)c1cc(Cl)ccc1OCc1ccccc1 1772598338 GGGXYEDYGOJXQV-KRWDZBQOSA-N 359.853 4.262 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@@H]21 2356655931 BOPVCPDVAKZYBW-UUYWHIPUSA-N 364.526 4.255 30 1 FIEF C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O 13755710 HHTOHVPKRLNAMM-GXTWGEPZSA-N 369.299 4.307 30 1 FIEF C=C1CC[C@H](OC(C)=O)C(C)(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 14677541 CUPDSIYSUFFHEY-MJGOQNOKSA-N 356.418 4.096 30 1 FIEF biogenic CCCCCCCCCCCC[C@@H]1OC[C@H](COP(=O)(O)O)O1 36179250 RDMIFINBVKZJSN-HZPDHXFCSA-N 352.408 4.148 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)SCC)[C@H]1CC 100086432 NXOMFMQLVYWOMG-OAHLLOKOSA-N 359.491 4.144 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccnc1 103522733 UQPDCNLZZLJAJX-FDOBATKDSA-N 374.440 4.457 30 1 FIEF Fc1cc(C(F)(F)F)c2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2c1 587119507 YOIKLFLPHBNOKL-UHFFFAOYSA-N 366.240 4.179 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(F)cc1F)CC2=O 587466184 KIRLMCWEVNTOTK-FQEVSTJZSA-N 357.356 4.397 30 1 FIEF C=C(C)Cn1nc(C)c([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)c1C 587475339 MKRLRGIPFJKVNL-LJQANCHMSA-N 354.450 4.441 30 1 FIEF Cc1ccc(-c2csc(NN=C3C(=O)Nc4ccc(F)cc43)n2)cc1 1857540160 HCTXTQUYVBXQGC-UHFFFAOYSA-N 352.394 4.026 30 1 FIEF COc1c(O)cc(C=CC(=O)c2ccc(O)cc2O)cc1CC=C(C)C 2356393713 QPSBEZWLKSKLBI-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF C=CCn1c2ccccc2c(=O)c2cc(C#CC3(O)CCCCC3)ccc21 15935065 CELSLFYNSSTHNK-UHFFFAOYSA-N 357.453 4.387 30 3 FIEF N#Cc1c(NC(=O)c2noc3c2CCc2ccccc2-3)sc2c1CCC2 2465999 LFKUKMJQUVKZTP-UHFFFAOYSA-N 361.426 4.114 30 1 FIEF N#C[C@@H](c1nc2ccccc2s1)c1nc(Cl)ncc1Br 5519624 IGQADIBKPMFHOW-SSDOTTSWSA-N 365.643 4.158 30 1 FIEF COc1cc(OC)c2c(c1C[C@@H]1OC1(C)C)O[C@@H](c1ccccc1)CC2=O 15115099 DGYXPQJZXKXNTL-APWZRJJASA-N 368.429 4.130 30 1 FIEF biogenic N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2ccc(O)cc2)N1 103208447 VTBIZRRTGQOUKC-IBGZPJMESA-N 364.474 4.053 30 1 FIEF N#Cc1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090272 OQSFRGFLSNZVCZ-UHFFFAOYSA-N 361.167 4.359 30 1 FIEF CCCOc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br 587189433 CCGVRLAXOAXWGI-UHFFFAOYSA-N 372.222 4.358 30 1 FIEF CC(=O)[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356467694 ADAGZDQSLWVWDS-LURDPZLCSA-N 356.506 4.106 30 1 FIEF C=C(C)[C@@H]1C=C[C@H](C)C(=O)[C@@H]2C[C@H](C)[C@H](OC(C)=O)C2=C[C@@H](C)C(=O)C1 2356767251 XSEUJTRCOWEKGS-QFYAZVAHSA-N 358.478 4.063 30 1 FIEF C=C[C@@H]1C=CCC(=O)OC[C@@H](CC(=O)OC)C=CC[C@@H]1c1ccccc1 2356799130 UAURKIFFFLJSKA-GGPKGHCWSA-N 354.446 4.201 30 1 FIEF O/C(=N\CCN1CCCCCC1)c1ccc2c(c1)ncn2C1CCCC1 34860653 NLNJDKYGUOFDTH-UHFFFAOYSA-N 354.498 4.332 30 1 FIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1[C@H](C)C=C[C@H]1C 72101586 XDYKFQFHMDJNDE-FUIIEWIGSA-N 367.449 4.284 30 1 FIEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2cn1 587909463 XAZDBTRDTQROFQ-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF COC(=O)[C@@]1(CC=C(C)CCC=C(C)CC=C(C)C)C[C@H](O)C=CC1=O 2356728025 XEIUHZXJBBVURZ-KNQAVFIVSA-N 360.494 4.455 30 1 FIEF COc1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1OC 5640302 QZBWXUCBRDYPLJ-FYJGNVAPSA-N 365.458 4.178 30 1 FIEF CCCCCn1cc(C(=O)Nc2ccc(C#N)cc2)c(=O)c2ccccc21 13678318 SNLKBUWHICYJCF-UHFFFAOYSA-N 359.429 4.316 30 1 FIEF C#CCCCCN1CCN(CCC[C@@](C#N)(c2ccccc2)C(C)C)CC1 22927212 WBSLTWBUMQNCMS-DEOSSOPVSA-N 365.565 4.305 30 1 FIEF CO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCC(C)C)[C@H]1c1cccc(C#N)c1 26824903 UHFNTHXCIOXLFJ-ZMESVYRVSA-N 368.433 4.006 30 1 FIEF C=C[C@@](C)(O)CC[C@@]1(C)C2=C([C@H](O)[C@H](OC(C)=O)[C@H]1C)C(C)(C)CCC2 34409745 XKQBKQUOQCQQBX-LEWHPQSYSA-N 364.526 4.159 30 1 FIEF C[C@H](Nc1ncc(C#N)c(N2CCc3ccccc3C2)n1)c1ccccc1 40404440 UJKARJPMQQXALD-INIZCTEOSA-N 355.445 4.084 30 1 FIEF C[C@@H](Nc1ncc(C#N)c(N2CCc3ccccc3C2)n1)c1ccccc1 40404443 UJKARJPMQQXALD-MRXNPFEDSA-N 355.445 4.084 30 1 FIEF Nc1cc(C(F)(F)F)ccc1OC1=C(Cl)C(=O)c2ccccc2C1=O 221835894 MKZIWUXIWOBXII-UHFFFAOYSA-N 367.710 4.196 30 1 FIEF CSc1nnc(SC2=C(O)C[C@@H](c3ccccc3)CC2=O)s1 299830976 HUHJNCOYUMWKFP-SNVBAGLBSA-N 350.490 4.268 30 1 FIEF C=C(C)[C@H](C)c1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c(OC)cc1O 299865841 UTBAEMNJRZMMST-JEOXALJRSA-N 370.401 4.198 30 1 FIEF Cc1ccc2c3c(c4c(nc13)/C(=C/N(C)C)C(=O)CC4)-c1ccccc1C2=O 586996724 PGBKWNPSIGVYKR-LDADJPATSA-N 368.436 4.172 30 1 FIEF C[C@@]1(c2ccc(C#N)o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336118 LNUZKPBQQOSURC-FPOVZHCZSA-N 363.344 4.270 30 1 FIEF CCOC(=O)CC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1F 587915711 SXXFHGGYXCMJPW-UHFFFAOYSA-N 374.795 4.023 30 1 FIEF C=CCC/C=C\C#CC#CCCCCCC[C@H]1C(=O)O[C@H](C)[C@@H]1OC(C)=O 1857630326 NTDKTYDCLGNEKX-HTLWBNIDSA-N 370.489 4.349 30 1 FIEF COCCN1C(=O)/C(=C/c2ccccc2C)S/C1=N\c1ccccc1 2783099 ZPAXKFQBLYQMBJ-PTPABZONSA-N 352.459 4.245 30 1 FIEF COc1ccc(-n2c(C)nc3ccc(/N=C/c4ccccc4)cc3c2=O)cc1 18029613 BXOGBVSDUZVZFG-BUVRLJJBSA-N 369.424 4.453 30 1 FIEF N#CCCN[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1 40575326 DQGQSQRPSMPLCS-XMMPIXPASA-N 367.452 4.047 30 1 FIEF COc1ccccc1Oc1ncccc1/C(=N/O)N1[C@H](C)CCC[C@H]1C 72102153 DANQKAYNCIVDCD-ZHGQZCOPSA-N 355.438 4.281 30 1 FIEF CN(C)CCCNc1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12 72108537 DQMSMCOXUOBWCH-UHFFFAOYSA-N 369.472 4.390 30 1 FIEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=C(O)C(=O)[C@H](C#N)C[C@]4(C)[C@H]3CC[C@]12C 73315355 MHUSDNCLXWFRLU-KBFUPMNYSA-N 371.477 4.085 30 1 FIEF C=CCN(CC=C)C[C@@H](Cn1cncn1)c1ccc(Cl)cc1Cl 103174848 IHRGMQHAUKJNKI-AWEZNQCLSA-N 351.281 4.043 30 1 FIEF N#C[C@@H]1CCN(c2cccnc2Oc2ccc(Nc3ccccn3)cc2)C1 138953070 OCSCOKNBWIDPKG-INIZCTEOSA-N 357.417 4.362 30 1 FIEF CC(C)=CC[C@H]1O[C@@H]1[C@@H](C)C(=O)Oc1c2ccoc2cc2oc(=O)ccc12 238744824 HNYIYHULGLPHKE-KPAZRMRSSA-N 368.385 4.204 30 1 FIEF N#Cc1cc(Br)c2[nH]c(CCC(=O)c3ccc(F)cc3)nc2c1 587161719 BMCURRDWXHIPFM-UHFFFAOYSA-N 372.197 4.152 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2c(C)nn(C)c2N)cc1 587906825 UILXCTXZTUMAOM-UHFFFAOYSA-N 351.837 4.040 30 1 FIEF CN1CCc2c(Br)cccc2[C@]12CCCC1=C2C[C@H](CC#N)O1 963288857 GJKRKDRVAMTTRJ-DJJJIMSYSA-N 373.294 4.273 30 1 FIEF N#Cc1ccc(N2CCC([C@@H]3c4c(F)cccc4-c4cncn43)CC2)cc1 1857562677 ZBMAGUSQXOMCTO-JOCHJYFZSA-N 358.420 4.380 30 1 FIEF O=C(NO)c1cc(CCCCn2ccc3cc(Cl)c(Cl)cc32)on1 1857605162 JZFUEFJRDLOPTB-UHFFFAOYSA-N 368.220 4.078 30 1 FIEF CC1(C)CC(=NCCCC(=O)O)c2c(O)cc(-c3ccccc3)cc2O1 2356284067 MKOWHKGOXBOBHY-UHFFFAOYSA-N 353.418 4.274 30 1 FIEF CCC(C)=CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@]23O[C@@H]2CC[C@H](C)[C@@]13C 2356442210 SDDRXWBBAHXQBA-BIRDKEPMSA-N 358.434 4.299 30 1 FIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccccc1)c1c(O)cc(F)cc1Cl 27330347 KFKTYANEUNRQBL-XVFGGTIZSA-N 357.816 4.376 30 1 FIEF CCCCCCCCCCCCCC(=O)OC[C@@]1(CO)CCC(=O)O1 34800373 IJBRVCLEYDEESF-FQEVSTJZSA-N 356.503 4.299 30 1 FIEF CC1(C)CCC[C@@]2(C)c3coc(C4=C([N+](=O)[O-])C(=O)C=CC4=O)c3CC[C@@H]12 49877658 UUXNLPCCGUNFPH-KKSFZXQISA-N 369.417 4.006 30 1 FIEF O/N=C(/c1cccnc1Oc1ccc2ccccc2c1)N1CCSC1 72103090 ZWHQZQVJPKQJNV-UZYVYHOESA-N 351.431 4.169 30 1 FIEF CC/N=c1\c(N/C(O)=N/c2cccc(Cl)c2)c(O)oc2ccccc12 103632594 ZHWLXNOEAJBFQL-HKWRFOASSA-N 357.797 4.370 30 1 FIEF C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](OCCO)[C@]4(C)[C@H]3CC[C@@]21C 137435345 HPVUKSCMRWPYFL-OFKGDIKLSA-N 360.538 4.388 30 1 FIEF N#Cc1cccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12 587019162 IZPRCZPWLXNTAE-UHFFFAOYSA-N 374.429 4.126 30 1 FIEF N#Cc1ccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc2c1 587080517 FKVIFBLMPIZLLZ-UHFFFAOYSA-N 370.803 4.465 30 1 FIEF CSc1ccc([C@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587532887 PNMWTEQURDULEB-OAQYLSRUSA-N 352.455 4.347 30 1 FIEF Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21 587888057 HENDYHUDOOMEGM-UHFFFAOYSA-N 371.267 4.196 30 1 FIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897284 ZEPKPLIDXWHXAX-UHFFFAOYSA-N 352.286 4.382 30 1 FIEF O=c1cc(C(F)(F)F)c2ccc(NCC(F)(F)C(F)(F)F)cc2[nH]1 14968317 CCLXBKICDYKGFF-UHFFFAOYSA-N 360.204 4.156 30 1 FIEF C[C@]12CC[C@H]3[C@@H](CC4(CC4)[C@H]4C/C(=N/OCCN)CC[C@]34C)[C@@H]1CCC2=O 49802628 LBKPZZKLSZWWEL-RFAQVZTJSA-N 372.553 4.320 30 1 FIEF N#Cc1cccc2c1[C@@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1CC2 100620981 ZHFKPEVJYJPEET-CTNGQTDRSA-N 355.441 4.151 30 1 FIEF COc1ccccc1NC(C)=C1C(=O)CC(c2ccccc2F)CC1=O 169344576 HNZVEDQEDVPNCS-UHFFFAOYSA-N 353.393 4.236 30 1 FIEF COc1cc2c3c(c1)OC1(CCC(C#N)(c4ccccc4)CC1)[C@@H](C2)C3=O 587430136 RWSFQMRTRUGDIT-NWLLBJEDSA-N 359.425 4.217 30 1 FIEF CC(C)(C)C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568249 HBVGNIUXUOZYQB-LAUBAEHRSA-N 351.402 4.442 30 1 FIEF C[C@@]1(c2ccccc2C#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569791 HJHBGJPTZXUTFQ-KNQAVFIVSA-N 357.365 4.141 30 1 FIEF C#Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1 587724198 FTFWKLWWMAJLQQ-XTZNXHDOSA-N 362.217 4.332 30 1 FIEF Cc1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893604 ZBYCBBYDMGZBMJ-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(S)c1 587894578 PSRUXWFGXKXPTB-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF CC(=O)OC1=C2C=C(C)C(=O)[C@@H]2[C@@H]2O[C@]2(C)CC[C@@H]2[C@H](C[C@H]1C)C2(C)C 2356723400 HQTDVSPKCOYAQC-KHZPOANYSA-N 358.478 4.199 30 1 FIEF N#Cc1cccc(-c2ccc3c(c2)COCC(=O)N3Cc2ccccc2)c1 74375194 AHUGZMISOXSOBD-UHFFFAOYSA-N 354.409 4.289 30 3 FIEF C=CCOc1cc(N2C(=O)C3=C(CCCC3)[C@@H]2O)c(Cl)cc1Cl 103208643 KBYKTNSLTRJARE-INIZCTEOSA-N 354.233 4.094 30 1 FIEF CC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c(C(=O)O)cccc12 587637705 OEWKYMPDMKSVJW-UHFFFAOYSA-N 371.208 4.358 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CS)cc1 587895900 HZINTPWFRXSYMQ-UHFFFAOYSA-N 364.297 4.134 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(C(=O)O)c1 587914380 CRULGJHJXLTEIB-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF Cc1cc(O)n2nc3c(C#N)c(C(F)(F)F)cc(-c4ccccc4)c3c2n1 28948223 BFMPPMLRAOCUES-UHFFFAOYSA-N 368.318 4.454 30 1 FIEF C=CCc1cccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c12 587234288 ITPOLEMMQYIWNS-UHFFFAOYSA-N 369.465 4.155 30 1 FIEF C#CCOc1cccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587594511 LOOYDXHCBAIXHB-NZQKXSOJSA-N 372.376 4.107 30 1 FIEF Cc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587735660 WOQKTRDIWPXSBX-BBATYDOGSA-N 359.242 4.392 30 1 FIEF CC(=O)/C(=C\NNc1cc(Cl)ccc1Cl)C(=O)Nc1ccccc1 1772574470 NNEXNCZSZXAWNN-GXDHUFHOSA-N 364.232 4.022 30 1 FIEF O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1/C=C/c1ccccc1 13441374 QMGUOQJGNPDVOU-SFZDQAMXSA-N 355.437 4.397 30 1 FIEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1[C@H](O)c1ccc(F)cc1 73296463 BXNHDJGRDAQOBY-LJQANCHMSA-N 355.800 4.235 30 1 FIEF CN(C)c1cc2c(C#N)cn(-c3ccc(C(=O)O)cc3)c2cc1C(F)(F)F 202400027 PVGHJRIOAOMTAG-UHFFFAOYSA-N 373.334 4.285 30 1 FIEF COc1ccc(Cl)cc1C#CCc1cn(-c2ccc(Cl)cc2)nn1 587900762 UUZSDDFDOUVEGJ-UHFFFAOYSA-N 358.228 4.177 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(OC(F)(F)F)c1 587915755 ZRCDARSYDYWSPU-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21 2356418425 IZGQKEXZEINMCN-UJVKHXRXSA-N 362.466 4.004 30 1 FIEF C=C(CC)C(=O)c1ccc(OCC(=O)NC(C)(C)C)c(Cl)c1Cl 13674758 UOLAOYICLMOOLN-UHFFFAOYSA-N 358.265 4.436 30 1 FIEF CCc1c(C#N)c(-c2ccc(-c3ccccc3C#N)cc2)c(C(=O)O)n1C 38147768 FTBDCNMILMQXBY-UHFFFAOYSA-N 355.397 4.363 30 1 FIEF C[C@H](C=O)CCCCCC[C@H](CCC/C=C/C(=O)O)Cc1c[cH-]c(=O)nc1 103564572 HBBDDAOMYFUAHX-AFCAKZNGSA-N 374.501 4.306 30 1 FIEF biogenic,in-vitro N#Cc1cc2nc(Cc3c(F)cncc3Cl)[nH]c2cc1C(F)(F)F 587176584 WWYVCCOILYPFKO-UHFFFAOYSA-N 354.694 4.232 30 1 FIEF N#C[C@H](c1cccs1)[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614750 TYSRMFPWZWGOMG-VOWSPCBNSA-N 363.394 4.091 30 1 FIEF C[C@H](C=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883149 YOSOJYJIUSPCNS-CQSZACIVSA-N 374.267 4.006 30 1 FIEF COc1cc(C#N)c(OC)n1CC[C@@H](c1ccc(F)cc1)c1ccco1 587944758 HCQCMZHHVFKKAX-KRWDZBQOSA-N 354.381 4.331 30 1 FIEF O=C1C=Cc2cccc3ccc(N4CCN(Cc5ccccc5)CC4)c1c23 1857636416 UALSWECBRFFQMN-UHFFFAOYSA-N 354.453 4.372 30 1 FIEF CC=CC=CC=CC(=O)O[C@@H]1C=C(C)[C@](O)(C=O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356540822 ALVYBTWHEPTWPX-KPUOSGPGSA-N 372.505 4.309 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2[C@H](C(=O)OC)C[C@H]1C3 2356581977 RTKBAHIMJWIYMY-DATGSVEISA-N 360.494 4.439 30 1 FIEF C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC(=O)O)C[C@@H](O)C[C@@H]1O 100051242 MBLYZRMZFUWLOZ-WLWRUGSRSA-N 374.521 4.238 30 1 FIEF endogenous,world C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(CO)=C\[C@@H]1O 169296201 ULCXHSSDMPWXNN-LDTXXPTRSA-N 356.934 4.117 30 1 FIEF N#Cc1cc2nc([C@@H](O)c3ccccc3Cl)[nH]c2cc1C(F)(F)F 587058248 DWZLMBXAWZZSMT-AWEZNQCLSA-N 351.715 4.188 30 1 FIEF N#Cc1cc2nc(-c3ccc(-c4ccc(Cl)cc4)nc3O)[nH]c2cc1C#N 587076659 LDTGLJBAGVOHNW-UHFFFAOYSA-N 371.787 4.394 30 1 FIEF C#C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347917 BOKFLQWQTDYMRR-VQUVXCFPSA-N 350.389 4.452 30 1 FIEF C#Cc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587813706 DNXVJERXSBGCKH-BUXKBTBVSA-N 358.254 4.367 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1cnc2[nH]ccnc1-2 963185334 FCRLNPVTMCGSQY-UNMCSNQZSA-N 365.440 4.122 30 1 FIEF CCCOc1ccc(/C=N/NCc2ccc(C(F)(F)F)cc2)c(O)c1 1772571408 FTFWLVWXBASICJ-FSJBWODESA-N 352.356 4.324 30 1 FIEF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nc2c1c(C)nn2CCC#N 2626454 GFFSJPGNHMYUBB-UHFFFAOYSA-N 368.824 4.151 30 3 FIEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2cccs2)cc1 40893648 WKPPGPIZJIROCM-RMKNXTFCSA-N 362.248 4.491 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCC3CC3)cc2)cc1 169706306 AXUWCRKFFXZXPO-GOSISDBHSA-N 361.485 4.332 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)cc1F 587892601 AZCMQQIPZTVXQC-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnn2cc(-c3ccccc3)cnc12 587911564 LBWRKHNZEFWIOO-UHFFFAOYSA-N 359.816 4.458 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(N=c2[nH]nc(S)s2)c1 587920930 PCQWTUOSJGYKEP-UHFFFAOYSA-N 373.890 4.054 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(N2CCSCC2)c1C#N 587921017 PKXRFBZZSVPGTB-UHFFFAOYSA-N 368.889 4.173 30 1 FIEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3cc(C)c(OC)cc3F)OCOC2=CC1=O 1857549615 DSKLCPXAIVKZFN-VFCRVFHLSA-N 360.425 4.113 30 1 FIEF C/C(=C\CC/C(C)=C/C(=O)C[C@]1(C)C=Cc2cc(O)cc(C)c2O1)CO 1857633564 HSYPDUXYDHUDLJ-HTAGNPAPSA-N 356.462 4.489 30 1 FIEF C#CCCCCN1CCN(CCC[C@](C#N)(c2ccccc2)C(C)C)CC1 22927208 WBSLTWBUMQNCMS-XMMPIXPASA-N 365.565 4.305 30 1 FIEF N#Cc1ccc(-c2nc3c(Cl)c(Br)cnc3[nH]2)cc1F 587145354 XHXVTGVRHYLJQD-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF C#CCOc1cccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587789585 CXKIJEYLWAOJSL-CWTRNNRKSA-N 374.253 4.224 30 1 FIEF CCC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882980 QHOLEOYTECZPLH-UHFFFAOYSA-N 374.267 4.297 30 1 FIEF CCc1nn2cc(-c3cc4cccc(OCCCC#N)c4o3)nc2s1 653767514 QUQJXHRICLUFRF-UHFFFAOYSA-N 352.419 4.449 30 1 FIEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@H]1OC(C)=O 2356693454 IWHOZSDGDLHCCV-PSFRPSCLSA-N 362.510 4.057 30 1 FIEF C[C@H](Oc1cc2cc(C#N)ccc2nc1N)c1cc(F)ccc1-n1cccn1 2382217815 KZCNCZGTAOZNSB-ZDUSSCGKSA-N 373.391 4.153 30 1 FIEF COc1cc2ccc(=O)oc2c(OC)c1OC[C@H]1O[C@]1(C)CCC=C(C)C 14776340 NHOWWFCRJNLVNU-IIBYNOLFSA-N 374.433 4.093 30 1 FIEF biogenic COc1ccc2nccc(N/N=C/c3ccc(CN4CCCC4)cc3)c2c1 29135338 MNYYSLSKYQFZJE-BUVRLJJBSA-N 360.461 4.285 30 1 FIEF COc1ccc2c(c1)c(/C=C1/C(=O)C3CCN1CC3)cn2Cc1ccccc1 40776688 ABYRXZSSHZGRIH-QRVIBDJDSA-N 372.468 4.334 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@@]3(C)C2=CC1=O 40980693 AHDDQFFLMGYLBB-ZVTWKCCJSA-N 360.494 4.384 30 1 FIEF COc1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910984 UQHVCZJARVDSBU-HXUWFJFHSA-N 356.466 4.221 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(N3CCCCC3)c(C#N)c1)O2 587400025 NOYOLFAYAQEKIY-OAQYLSRUSA-N 361.445 4.146 30 1 FIEF Cc1cc(C(F)(F)F)n(CCc2nc(-c3ccc(C#N)cc3)cs2)n1 587921545 DDFIRYYQCBYRMJ-UHFFFAOYSA-N 362.380 4.448 30 1 FIEF Cc1nc(-c2cc3cc(N4CCCCC4)cc(C#N)c3[nH]2)sc1C(=O)O 653764473 TZBDSNFATDRTDG-UHFFFAOYSA-N 366.446 4.160 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C(=O)O)o1 963187612 IUSOENHBBBZBJV-WIYYLYMNSA-N 358.397 4.190 30 1 FIEF CCN1C(=O)/C(=C/c2ccccc2C)S/C1=N\c1cccc(C(=O)O)c1 16931584 ZEYOEOCAKPMEJR-RRZDCZAYSA-N 366.442 4.317 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C\1C(=O)O 100268085 AQUDFOQNDLVDOV-QKXBXMGSSA-N 360.450 4.172 30 1 FIEF Cc1nn(-c2ccc(F)cc2)c(O)c1/C=N/c1ccc(Cl)c(C(=O)O)c1 104695691 GEUCAEQXRVIUCF-ZVBGSRNCSA-N 373.771 4.128 30 1 FIEF N#Cc1cccc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c12 587016650 FCILUUJOKGULEL-UHFFFAOYSA-N 368.425 4.272 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cccnc3C#N)cc1)O2 587394145 QVODTUPHBHRCSB-OAQYLSRUSA-N 355.397 4.217 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)c(F)c1 587894772 ZNOGBHZQDBWIHV-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CS)c1 587895041 AAKHMLSLUXSCBF-UHFFFAOYSA-N 364.297 4.134 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C(C)C)cc1N 587899337 BLZDKJXZVOWNJK-UHFFFAOYSA-N 357.837 4.241 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCCCC2)c([N+](=O)[O-])c1 587909293 OGGFZTFVRZBAQS-UHFFFAOYSA-N 371.824 4.042 30 1 FIEF COc1ccc(/C=C2\CCc3c(cc(OC)c(OC)c3OC)C2=O)cc1F 653790060 BCQWKRHRSKNUQI-UKTHLTGXSA-N 372.392 4.073 30 1 FIEF CC1=C[C@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N(C)CCc1ccccn1 2356319562 NBCSJQTWUHNOER-ZJOUEHCJSA-N 353.510 4.241 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2[C@H](C(C)C)CC[C@](C)(O)[C@@H]21 2356655928 BOPVCPDVAKZYBW-BZDFKLGJSA-N 364.526 4.255 30 1 FIEF COC(=O)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@]1(C)CC(=O)c1ccoc1 2356679034 DCCBVOUCNYLYEK-ZNNHLVFOSA-N 360.450 4.016 30 1 FIEF N#Cc1ccc2[nH]cc(CN3CCN(c4ccccc4Cl)CC3)c2c1 13835348 SNFLVHDMWFYRRB-UHFFFAOYSA-N 350.853 4.015 30 1 FIEF C[C@H](C#N)c1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587187504 IGDZUAXLFFDGKQ-SSDOTTSWSA-N 351.719 4.271 30 1 FIEF C=CCCO[C@@H]1CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587813617 WCVWVFFNCAKQFV-JECHBYEQSA-N 354.263 4.073 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCCOC(C)=O)cc1 587907384 LEADNGJXOTZWSJ-UHFFFAOYSA-N 358.821 4.080 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2c(Cl)nc(Cl)[nH]c-2n1 587912096 GHSJEDHLDMNPNB-UHFFFAOYSA-N 352.608 4.278 30 1 FIEF C/C(=C/CC/C(C)=C/C(=O)C[C@]1(C)CCc2cc(O)cc(C)c2O1)CO 1857750279 IYWKCXXBLCNUEK-FQEAUJLESA-N 358.478 4.409 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@]2(C)C[C@@H]1OC(C)=O 2356635707 HNXPBBAOFWTVNW-PXIKZMAHSA-N 364.526 4.159 30 1 FIEF C/C=C1\NC(=O)C(C(=O)[C@]2(C)[C@H](/C=C/C)C=C[C@@H]3C[C@H](C)CC[C@H]32)=C1O 2382224974 YJBNSXWBJAHNMO-JVNPBBIASA-N 355.478 4.222 30 1 FIEF C/C=C(/CC)C[C@H](CC)C(=O)/N=C(\N)NC(=O)[C@H](CC)C/C(=C\C)CC 140247115 ZSZIXCDEUHZLAH-LOZWAMPLSA-N 363.546 4.489 30 1 FIEF C[C@@H](C#N)c1cccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587188993 XLEVNXDKVNEGHB-VIFPVBQESA-N 370.206 4.318 30 1 FIEF CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587337687 OJCGWZOUXYOFJC-ZLLBNUPZSA-N 365.404 4.445 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(COc3ccc(C#N)cc3)o1)O2 587387311 QPDQKGBNLXUPKZ-NRFANRHFSA-N 374.396 4.327 30 1 FIEF C[C@@H]1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2N1 587884814 RXNODXWDUBUDFP-CYBMUJFWSA-N 373.283 4.060 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(Br)c1 587900554 SBQHBPMEUYDAQB-UHFFFAOYSA-N 350.643 4.402 30 1 FIEF Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(C#N)cc1 653699470 VRZOSCAQSMBSOO-UHFFFAOYSA-N 361.188 4.480 30 1 FIEF CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@H]1c1ccc(Cl)c(Cl)c1 653716279 NVMNGWFJYFHXDO-KRWDZBQOSA-N 360.200 4.104 30 1 FIEF CCCCCC=CCC=CCC=CC[C@@H]1O[C@H]1CCCC(=O)NCCO 2356580476 RTDIKSCKKJORSI-SFTDATJTSA-N 363.542 4.452 30 1 FIEF CC(C)(C)[C@H]1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCC4)c2C1 2498156 DHUXVFDNQSSUNE-NSHDSACASA-N 369.490 4.500 30 1 FIEF C=C[C@H]1CO[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1 28524116 PBYIXRTVEABHKD-SESVDKBCSA-N 352.409 4.049 30 1 FIEF N#Cc1cc2nc(C[C@@H]3CCc4occc4C3=O)[nH]c2cc1C(F)(F)F 586909668 ZZFVCZLZNAPCLA-VIFPVBQESA-N 359.307 4.034 30 1 FIEF C=CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587400108 NJNCBWOQNXWUBK-IBGZPJMESA-N 353.418 4.247 30 1 FIEF C#CCOc1cccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587594516 LOOYDXHCBAIXHB-REWPJTCUSA-N 372.376 4.107 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC(C)(C)C)cc1OC 587900693 PFNJFVIDKKVYBU-UHFFFAOYSA-N 371.864 4.285 30 1 FIEF C=C1C(=O)Oc2ccc(Cl)cc2[C@H]1[C@@H]1CCc2cc(OC)ccc2C1=O 1772636925 LBUJVZUSXUHXEL-QFBILLFUSA-N 368.816 4.353 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@]2(C)C(C(C)=O)=CC[C@H]32)C1 2356309736 JAZBMNIJZWDVQJ-DONWUFQPSA-N 372.505 4.265 30 1 FIEF N#Cc1cnn2c(NC3CCCC3)c(-c3cccc(Br)c3)[nH]c12 6768563 SQDHCPLALSHUGT-UHFFFAOYSA-N 370.254 4.318 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(O)c(OC)c1)[C@H](C)O2 15211423 XOVKGFGTIXBCHW-YUNKPMOVSA-N 372.417 4.048 30 1 FIEF biogenic CC1(C)C[C@@H](NC(=S)Nc2cccc(C#N)c2)c2cc(F)ccc2O1 45349689 SVXRPXPNIGGEQX-MRXNPFEDSA-N 355.438 4.286 30 1 FIEF Cc1coc2c3c(ccc2c1=O)OC[C@H]1[C@@H]3C2=C(CCCC2=O)OC1(C)C 169330920 KRVGLEYWXFJMGN-SUMWQHHRSA-N 366.413 4.010 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2C[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]21C 238789029 JEFRLQNZUYQILU-FFCQJYASSA-N 360.494 4.431 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C#N)(c2ccc(F)cc2)N1 587732535 NUYNZFHBWINCCX-DYZYQPBXSA-N 363.205 4.029 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(C#N)c1 587901082 YPNHHNKJJVRAKU-UHFFFAOYSA-N 362.610 4.088 30 1 FIEF CN(C)CCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1 1857768473 RCVZWNULMOFDKO-OBGWFSINSA-N 351.446 4.066 30 1 FIEF CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@]12O 2356481925 BATOXKDEPPPOBQ-LSUGYDDCSA-N 367.489 4.083 30 1 FIEF COc1cccc(-c2ccc(C3=CC(=O)CC(C)(C)C3=O)cc2)c1OC 61921074 IAYPDGHVUIOGRU-UHFFFAOYSA-N 350.414 4.322 30 3 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2c2ccco2)cc1 58568827 LWBVSMGMZQVVHY-IBGZPJMESA-N 357.369 4.205 30 1 FIEF CCCCCCCN1CCN(c2ccc3cc([N+](=O)[O-])ccc3n2)CC1 96176102 YORGZKQCGNQARL-UHFFFAOYSA-N 356.470 4.235 30 1 FIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC[C@@]3(COC(C)=O)O[C@H]3C[C@@H]12 195492473 FZPXORVKUGLVCP-MAFXSCDZSA-N 374.477 4.032 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1 587119189 QYCAWIJLKYOFDC-UHFFFAOYSA-N 365.746 4.229 30 1 FIEF C=CC[C@@](C)(N)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1 587258002 SUGHZCMPGZKSBW-MRXNPFEDSA-N 352.276 4.110 30 1 FIEF COc1ccc([C@]2([C@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587510097 YSALZYSSVLMYQI-IRLDBZIGSA-N 365.404 4.296 30 1 FIEF CC(=O)[C@@H]1[C@@H](N2CC2)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 254042035 AJTIMAJVSIBUNA-GXYAOEHPSA-N 355.522 4.018 30 3 FIEF COc1cccc(COc2ccc(-c3nn(CCC#N)c(=S)o3)cc2)c1 13826707 FIAUZBQGIVVELQ-UHFFFAOYSA-N 367.430 4.374 30 1 FIEF CCOc1cc(CNC2CC2)cc(Cl)c1OCc1ccc(C#N)cc1 169305083 YYZCMZCNJWWONL-UHFFFAOYSA-N 356.853 4.441 30 1 FIEF COC(=O)c1cc(Cl)c2[nH]c(CSc3ccccc3C#N)nc2c1 586965149 RSSHONNZJYQSFQ-UHFFFAOYSA-N 357.822 4.167 30 1 FIEF C#Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587814385 HMPRICOHHDDFCY-BUXKBTBVSA-N 358.254 4.367 30 1 FIEF CCCC(=O)C1=C(O)[C@H](C(=O)OC)C(C)(C)C/C1=N/CCc1ccccc1 1779849869 VSCOQLGILICHPB-CCQQXMDGSA-N 371.477 4.071 30 1 FIEF CCCCC[C@@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)NCCO 2356691806 WYVHLKMCZZDTOU-SFTDATJTSA-N 363.542 4.452 30 1 FIEF N#Cc1cc(-c2cc(C(=O)O)no2)ccc1OCc1ccc(Cl)cc1 49803469 WHLZYCZRUAXDII-UHFFFAOYSA-N 354.749 4.144 30 1 FIEF C=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@H](C)CC[C@@]13C)C(=O)C(OC)=CC4=O 85932760 VHEIQBFDIYFDPD-HIAIUQMRSA-N 356.462 4.264 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(O2)[C@@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C)C1=O 96922384 VRSIWRODZNLGCQ-IGPXYBRXSA-N 358.478 4.344 30 1 FIEF COc1cc(-c2ccccc2C)ccc1[C@H](C)C#Cc1c(C)nc(N)nc1N 140214326 QLSDCZWWZVSFDC-OAHLLOKOSA-N 372.472 4.089 30 1 FIEF COc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1OC 299819791 CWMSFPRZCPQMIL-CSKARUKUSA-N 366.413 4.490 30 1 FIEF N#Cc1c(-c2ccc(N3CCOCC3)cc2)[nH]c2cc(Cl)c(F)cc12 587632550 ZROBLDDTEWGOMO-UHFFFAOYSA-N 355.800 4.336 30 1 FIEF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)C1(C#N)CC1 587858523 IOGGJQJDSAHIBA-UHFFFAOYSA-N 350.205 4.200 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCCC(=O)O)cc1 587905117 LPTSEYDOEBFBOG-UHFFFAOYSA-N 356.805 4.186 30 1 FIEF O=C1C=C[C@@]2(c3ccccc31)c1cccc(F)c1CCN2[C@H]1CCSC1 962709369 NVXSFCPNDWDDSV-NYHFZMIOSA-N 365.473 4.185 30 1 FIEF COc1ccc(/C=C(\C)C(=O)c2cc(=NC3CC3)[nH]c3ccccc23)cc1O 1857562572 VYYCLZYQRAZOGP-SDNWHVSQSA-N 374.440 4.231 30 1 FIEF C#C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]32)C1 2356305668 VHAGTEAFULKJNP-OLYVTEEGSA-N 358.522 4.325 30 1 FIEF CC1=C(CCCCCNC(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O 13861905 PDEMRZMVJFKANU-UHFFFAOYSA-N 357.450 4.467 30 1 FIEF CCCCCOc1nc2ccccc2cc1[C@@H](O)CC#CCCCC(=O)O 28526947 XYAOXOLKBMMGPK-FQEVSTJZSA-N 369.461 4.486 30 1 FIEF N#Cc1ccc2nc(/C=C\c3cc4c(cc3Br)OCO4)[nH]c2c1 586999020 SALXEAOETZIDSF-RQOWECAXSA-N 368.190 4.096 30 1 FIEF COc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1C 587230959 PPSQTBKFXSEJDR-UHFFFAOYSA-N 369.428 4.426 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](C#N)c1cccc(C(F)(F)F)c1)O2 587383014 UTRSKDRGZNLOES-YOEHRIQHSA-N 360.335 4.237 30 1 FIEF N#Cc1cccc2c1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574897 ZPIWXANIFNXEAZ-NZQKXSOJSA-N 369.376 4.067 30 1 FIEF C#Cc1ccc(F)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587720930 UFHCOQIWGYYAPV-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)cc1N 587915596 PTBQKLUDQIVFNG-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27430154 CVVOKRNYDOVQPH-VMEUWLRRSA-N 366.501 4.414 30 1 FIEF CCCCCCCC/C=C/[C@@H](O)[C@@H]1COC(=O)N1C(=O)C1CCCC1 73162575 DMIPTBOHLUSYCT-OBNAIBOFSA-N 351.487 4.192 30 1 FIEF CN(C)Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(F)cc2)ccc1O 103231947 MWUPFXLKBQNZLJ-STQRUKIJSA-N 367.420 4.331 30 1 FIEF Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587572526 PRQWEQGSJOBFIJ-DENIHFKCSA-N 357.365 4.275 30 1 FIEF O=C(/C=C/c1ccccc1Oc1nnnn1-c1ccccc1)c1ccccc1 1857534189 GLSBALGJGXCOAN-FOCLMDBBSA-N 368.396 4.351 30 1 FIEF CCCCCCOC(=O)[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O 2356370687 CJQMUTAPINGEHF-FCHUYYIVSA-N 370.445 4.053 30 1 FIEF O=C1N/C(=N\c2nccs2)S/C1=C\c1ccc(Cl)cc1Cl 95594973 AFRRMWDAFFDQTI-YHYXMXQVSA-N 356.259 4.342 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)nc12 587264135 CBOORQSREFCEPY-UHFFFAOYSA-N 365.736 4.318 30 1 FIEF N#Cc1c(N)sc2c1CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587536652 YNYUHVZLSLBEHJ-OAQYLSRUSA-N 364.470 4.278 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c2nonc12 587911722 OPBBNHJGUJJDOL-UHFFFAOYSA-N 363.598 4.047 30 1 FIEF O=C(CS)NCCCCCOc1c(Cl)cc(Cl)c2cccnc12 1772611683 OCOQDWVMQBJASP-UHFFFAOYSA-N 373.305 4.137 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)C3CCCCC3)[C@H](C)[C@H]21 1772627949 UJPLSCFKHHUDJV-FMRZNYQJSA-N 360.494 4.423 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC=C(C)CC[C@@H]3O[C@]31C)CC[C@@]2(O)C(C)C 2356621697 NGPNCNNGYDQGNF-DRGMGAIOSA-N 364.526 4.399 30 1 FIEF CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O 27563011 KPUMXAQMXKZBRD-LIJUPOBVSA-N 362.510 4.465 30 1 FIEF O=C1C=CC(=O)C(c2cc(-c3ccc(Cl)cc3)nn2-c2ccccc2)=C1 103283079 FJCHXZKOVMDORK-UHFFFAOYSA-N 360.800 4.284 30 1 FIEF C/C(=N\OC[C@H](O)CN[C@@H](C)CCc1ccccc1)c1ccc(Cl)cc1 169325159 KXSWZYQCJZJVRG-UBZCQFKOSA-N 374.912 4.052 30 1 FIEF C#CCCCCCCCCCCC[C@@H](O)C[C@H](COC(C)=O)OC(C)=O 238781886 JAAHRCLWYKMKQQ-NHCUHLMSSA-N 368.514 4.157 30 1 FIEF C[C@H](C#N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879273 AFBWPQKSNWBMDK-CQSZACIVSA-N 371.267 4.331 30 1 FIEF C#CCOc1c(Cl)cc(C=O)cc1C#Cc1cc(Cl)ccc1OC 587900191 NGRRCLKGNGSZHM-UHFFFAOYSA-N 359.208 4.226 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sc(Br)cc1C=O 587919041 PWQKEGYHZIRFOR-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF O=C1Nc2ccc(OC(F)(F)F)cc2[C@](C#CC2CC2)(C(F)(F)F)O1 6567530 GBVDKAFHFXJKIV-CYBMUJFWSA-N 365.229 4.318 30 1 FIEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)S1 29486178 GHUKUUKWEDCSEA-FVNWOWOISA-N 371.845 4.130 30 1 FIEF C[C@@H](c1nncn1C)N(CC1CCCCC1)c1ccc(C#N)c(Cl)c1 43025734 VLFJWWQCQZUSSI-AWEZNQCLSA-N 357.889 4.488 30 1 FIEF C=CCNc1ccc2nc(SCC=C)n(Cc3ccccc3)c(=O)c2c1 49073415 HORCLIXLGRGPLS-UHFFFAOYSA-N 363.486 4.321 30 1 FIEF O/N=C(\NCc1ccccc1)c1ccc(Oc2cccc3cccnc23)nc1 72102997 CRKJRVYEJBSLMB-UHFFFAOYSA-N 370.412 4.348 30 1 FIEF CCCCCCCCNc1ccc(C(=O)OCCN(C)C)cc1[N+](=O)[O-] 73196805 AFTLERVIDDTVHZ-UHFFFAOYSA-N 365.474 4.086 30 1 FIEF C[C@H](c1cc(N)nc(Nc2ccc(C#N)cc2)n1)c1c(F)cccc1F 73294252 JONXEBNFQASIFO-LLVKDONJSA-N 351.360 4.104 30 1 FIEF CCSCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccnc1 103995418 QGTUQATTZJPXLZ-CIJMEZBMSA-N 372.490 4.186 30 1 FIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)c(C(=O)O)c(O)c3[C@H]21 202695736 OQCOBNKTUMOOHJ-RSGMMRJUSA-N 374.477 4.405 30 1 FIEF COc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(OCC#N)c1 587505569 MUABNGINWTVIDM-NRFANRHFSA-N 363.413 4.183 30 1 FIEF C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)cc3)nc(C)n2)cc1 1857552398 RHLDQPCLYHGQIF-UHFFFAOYSA-N 354.409 4.143 30 1 FIEF CC(=O)O[C@]1(C)CCC=C(C)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)C[C@@H]3O[C@]3(C)[C@H]21 2356620967 KHIPJUCFZWYTTF-AABPEDEVSA-N 362.510 4.272 30 1 FIEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1ccccn1)C2 49089679 MFGXXKVCRVIYTD-NSHGMRRFSA-N 355.869 4.454 30 1 FIEF N#Cc1c(/C=C/c2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc2oc1=O 71319275 IKMUEVUORWNYFH-GQCTYLIASA-N 352.733 4.397 30 1 FIEF CC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 84632027 XQMXBKBWSPECTH-CGJCFGQLSA-N 360.538 4.266 30 1 FIEF Brc1cnc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2c1 586902023 SIZGTXDTYGXCHL-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cccc(-c4csc(=N)[nH]4)c3)nc2c1 587020814 FPVREPVFOCLEKG-UHFFFAOYSA-N 351.822 4.291 30 1 FIEF N#Cc1cc2nc(-c3cccc(Nc4ccc(O)cc4)c3)[nH]c2cc1C#N 587242877 WRBORQCEMSFQRL-UHFFFAOYSA-N 351.369 4.422 30 1 FIEF C#CCNc1ccc2nc(C)c(-c3ccccc3)nc2c1Br 1857600375 JUNXQEUIAGYFAU-UHFFFAOYSA-N 352.235 4.413 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C2O[C@]3(C)CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@H]3C=C21 2356460706 GLYABINVFYVNCX-PXIKZMAHSA-N 358.478 4.343 30 1 FIEF C=C(c1nc(-c2ccccc2)no1)[C@H](O)c1ccc(Br)cc1 2382258506 WIABBPHDZJSFKD-HNNXBMFYSA-N 357.207 4.246 30 1 FIEF Oc1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2O)cc1 49780411 BTCYHYYBVBFFKI-XLNRJJMWSA-N 353.349 4.012 30 1 FIEF C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C)cc3C)c2C)C(=O)N1C 73141280 WQEUGOPWHQNASY-GTQPVGENSA-N 353.491 4.243 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(Cl)cc1F)[C@@H](C2)C3=O 587425309 BNLIVROAQZPCNR-LIRRHRJNSA-N 357.768 4.044 30 1 FIEF N#Cc1c(-c2ccc(O)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623305 PQQWDJCXILNMSE-UHFFFAOYSA-N 353.179 4.051 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cccc(C#N)c32)N1 587741044 LNSUSQBNJNZHHB-WLRWDXFRSA-N 371.253 4.184 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1O 587879430 DHSCPLWIYHGJFQ-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12CCNc1ncccc12 963198729 WPIQLRMKTYEAQJ-VWNXMTODSA-N 366.468 4.264 30 1 FIEF CCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)cc1 72111457 OTJQLWPGDCYLKI-OAQYLSRUSA-N 374.936 4.438 30 1 FIEF COC1=C(OC)C(=O)C(CCCCCCCCCCCCO)=C(C)C1=O 137375210 VMHWZDULLBLUMS-UHFFFAOYSA-N 366.498 4.243 30 1 FIEF world C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(COC(C)=O)O[C@@H]3C[C@H]12 256291009 FZPXORVKUGLVCP-TZHQTZNISA-N 374.477 4.032 30 1 FIEF Cc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c(C)n1 586910977 UOBGMHGFSNSFFQ-FQEVSTJZSA-N 355.482 4.224 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cncc(C#N)c4)cc1)[C@@H](C2)C3=O 587437051 WCQQPAAEOYYJRN-WMZHIEFXSA-N 368.392 4.118 30 1 FIEF C#Cc1ccc(F)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587729100 UWLQSJNDKSPGRK-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF O=[N+]([O-])c1cccc(C=NCCNc2ccnc3cc(Cl)ccc23)c1 1857744002 VRPDKDVQKFIDSJ-UHFFFAOYSA-N 354.797 4.327 30 1 FIEF C=C[C@H](C)[C@H](C[C@@H]1[C@](C)(O)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C)OC(C)=O 2356446494 KTEZAHZCOCTCFS-PVCCVCOLSA-N 364.526 4.303 30 1 FIEF CC(=O)OCC=C(C)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H]1O[C@@]12C 2356671846 OCJOLSOZGQTKDJ-YYQICLFNSA-N 364.526 4.257 30 1 FIEF CNc1ccc([C@H]2c3ccccc3N/C(=N\CCCCN)C2(C)C)cc1 13678617 DTQCHPMLUUYVOI-FQEVSTJZSA-N 350.510 4.449 30 1 FIEF N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(-c3ccccc3)nn2)cc1 72180229 OBPKMGPMHYWABC-UHFFFAOYSA-N 361.408 4.326 30 1 FIEF C#Cc1cccc(Nc2nc3cc(-c4nnn[nH]4)ccc3c3sccc23)c1 167717690 QPZVIXQCPIAFDS-UHFFFAOYSA-N 368.425 4.355 30 1 FIEF CCOc1ccccc1[C@@H]1c2c(-c3ccccc3)noc2N=C(N)[C@@H]1C#N 169687653 GDJKGAANWXYGGG-WBVHZDCISA-N 358.401 4.014 30 1 FIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(N)c2)cc1 221180418 MWPPFZHBWCCUTF-OUKQBFOZSA-N 364.408 4.010 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1ccc(-c4ccc(C#N)cn4)cc1)[C@@H](C2)C3=O 587436048 MSIUSUMOECKEDU-MBSDFSHPSA-N 368.392 4.118 30 1 FIEF Cc1cccc([C@@]2(C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587732322 LDNKIDCHYBHZFF-KPZWWZAWSA-N 359.242 4.198 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587807895 DYFOAGRYBDQTEA-LQAWEQHXSA-N 354.263 4.073 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccccc2)N1 587821589 WAUMKYPYDJZEOE-DJCROIMJSA-N 362.242 4.146 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c([C@@H](O)c2ccccc2)c1 587901933 AMCFTRSJNUGABS-QFIPXVFZSA-N 363.844 4.412 30 1 FIEF COc1cccc2cc3c(nc12)[C@@](C)(/C(=C/c1ccccc1)C(C)=O)NCC3 963046228 IPDVFBJLPVJEEE-FTAOIEMSSA-N 372.468 4.277 30 1 FIEF COc1cccc(C#N)c1-c1cccc([C@H](CC(=O)O)c2nccs2)c1 1772623093 YQWDNSSUDJBIMN-INIZCTEOSA-N 364.426 4.297 30 1 FIEF COc1cc(/C=C/C(=O)c2cc3cccc(O)c3o2)cc(OC)c1OC 1857560104 MVZVRCOQOICUJQ-BQYQJAHWSA-N 354.358 4.060 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2[C@H](C=C(C)C(=O)C=C[C@@]1(C)O)[C@]2(C)CCC=C(C)C 2356381525 PXISSXSNRLLQOK-QRKBLAFPSA-N 360.494 4.143 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2[C@@H](C(=O)OC)C[C@H]1C3 2356581979 RTKBAHIMJWIYMY-QQXKCHLVSA-N 360.494 4.439 30 1 FIEF COc1ccccc1Cc1ccc([C@H]2C=C[C@]3(CC(=O)C=C3C)C(=O)C2)o1 1864988 PFELQEDNUCWLOJ-GAJHUEQPSA-N 362.425 4.397 30 1 FIEF N#Cc1ccc2[nH]c(CN3CCN(c4ccccc4Cl)CC3)cc2c1 13835352 RALJYNLSBJABSL-UHFFFAOYSA-N 350.853 4.015 30 1 FIEF CCCOc1cc(C#N)c2c3c([nH]c2c1C)[C@](CCC)(CC(=O)O)OCC3 71411331 SLORGXLMFFLNAV-NRFANRHFSA-N 370.449 4.180 30 1 FIEF Cc1c([C@H](C)c2c(F)cccc2F)nc(Nc2ccc(C#N)cc2)[nH]c1=O 73296938 NHXKNIXQCGGNKE-LLVKDONJSA-N 366.371 4.124 30 1 FIEF C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1C[C@]3(C)O[C@](C)(CC[C@@H]3OC(C)=O)[C@@H]2O1 238753716 KLLAHMMFKGFNOR-VSSCLQBTSA-N 362.510 4.272 30 1 FIEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 253634370 RRHHMFQGHCFGMH-AEKCHERBSA-N 354.490 4.450 30 1 FIEF CCO[C@@H](CC=C(C)C)c1cc(OC)c2c(c1OC)/C(=N/O)C=C/C2=N\O 299829645 KUYNHHWSCLHZPH-JCIMQAGLSA-N 374.437 4.064 30 1 FIEF C[C@]1(c2ccc([N+](=O)[O-])c(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587512624 ZWNSAMTYZCORIA-OAQYLSRUSA-N 362.385 4.226 30 1 FIEF CC(=NO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857623451 DAJBMKKLLJTPAS-ATWVFEABSA-N 360.498 4.217 30 1 FIEF CCCCCCCCCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O 1857760789 NGANYXVUDSTLIQ-QHAWAJNXSA-N 357.579 4.178 30 1 FIEF O=C(/C=C/c1nccn1-c1ccccc1)/C=C/c1nccn1-c1ccccc1 1857769736 SQAKIZLVVYIYNE-PHEQNACWSA-N 366.424 4.354 30 1 FIEF COC1=CC=C/C(=C2\N=C(Oc3cccc(C)c3)c3ccccc3N2)C1=O 104019681 AVZZBYKKSCKRFC-HEHNFIMWSA-N 358.397 4.127 30 3 FIEF O=C1C=CC2(C=C1)OC[C@@H](c1cccc(-c3cnc4ccccc4c3)c1)O2 96916857 WPEXXKMGSJNSLR-QFIPXVFZSA-N 355.393 4.381 30 1 FIEF C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C[C@@H](C(F)(F)F)N=N1 138554700 SBCMDROWECYUAZ-JQWIXIFHSA-N 364.249 4.061 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@H]2C[C@H]1O 238769011 RQAKPAGNCKWNAV-DRAPOSMRSA-N 364.526 4.255 30 1 FIEF C=CCOc1ccc(Cl)cc1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587419261 KPOOBDNMGAFZER-FOIQADDNSA-N 356.805 4.402 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c2oc(C(=O)O)cc2c1 587907093 DBXIVDUMXWZGLL-UHFFFAOYSA-N 356.761 4.201 30 1 FIEF Cc1c([C@@](O)(c2nccs2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653885946 GLGZYWKRRGQJNO-GFCCVEGCSA-N 366.286 4.140 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)nc1 587908080 LAESGOKVUWRWBB-UHFFFAOYSA-N 368.864 4.206 30 1 FIEF CC(C)c1nn(C)c2c1[C@](c1ccccc1)([C@@H](C#N)c1ccccc1)NCC2 962917090 KTGJTXQLMAPHRD-RDPSFJRHSA-N 370.500 4.240 30 1 FIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccccc2)C1 1772655400 XKFWNLHUYJJZKF-YQIXNXFQSA-N 368.473 4.017 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@]12C=CC(=O)C=C2c1cccc(C)c1 1857568876 WIQIAJXYBXHKAT-HSZRJFAPSA-N 356.425 4.235 30 1 FIEF CCCCCCCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H](CC)C(N)=O 43411661 IOVLUWWGCMHGAO-SFHVURJKSA-N 366.933 4.336 30 1 FIEF C=CCN1C(=O)[C@]2(O[C@@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 66147721 RUTZFVNVRSJPBL-PTAUBWNISA-N 374.278 4.322 30 1 FIEF COC1=C(C(=O)C(C)C)C(=O)C(C/C=C(\C)CCC=C(C)C)=C(O)C1=O 85830559 JGZSKBTYVRLELG-GXDHUFHOSA-N 360.450 4.159 30 1 FIEF C=CCn1c(OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 95604134 MMKAKBDBPWYNAD-UHFFFAOYSA-N 350.462 4.253 30 1 FIEF CC(C)CCCCCCCCCCCC(=O)C1=C(O)[C@H](CO)OC1=O 143879382 FPUZCXOZGUJPTL-KRWDZBQOSA-N 354.487 4.232 30 1 FIEF COC(=O)c1ccccc1SC1=C(O)C[C@H](c2ccccc2)CC1=O 299832476 MFXCGRIYZCJUBA-AWEZNQCLSA-N 354.427 4.482 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cccc(Br)c1)O2 587378059 RQUAOEIBRLTKET-SFHVURJKSA-N 371.234 4.114 30 1 FIEF CCC(C)(C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567066 BVCGFKKPRQVFSN-LAUBAEHRSA-N 351.402 4.442 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(C#N)c2)N1 587716144 JBQLWTMLEWHOFM-HUTHGQBESA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C2CCOCC2)cc1 587905052 JJTQVACIEGPJAH-UHFFFAOYSA-N 354.833 4.358 30 1 FIEF N#CN/C(=N/CC12CC3CC(CC(C3)C1)C2)Nc1cccc2ncccc12 1772597034 ZPOOFQOATBKNCG-UHFFFAOYSA-N 359.477 4.290 30 1 FIEF CCN(CCCc1ccc(O)c(OC)c1)/C(S)=N/CCc1ccccc1 13487686 GZYMBRYVGWUHSE-UHFFFAOYSA-N 372.534 4.184 30 1 FIEF CNc1ccc(C(=O)/C=C/c2ccc(I)cc2)cc1 28826773 UNTZLVHLSALSLH-NYYWCZLTSA-N 363.198 4.229 30 1 FIEF CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC 43076221 IRQHCBHCZJCHNA-IBGZPJMESA-N 370.578 4.474 30 1 FIEF CO/N=C1\C[C@@H](c2ccc(OC)cc2)N[C@@H](c2ccc(OC)cc2)[C@@H]1C 73196738 XFCWDCCGHGQDDJ-VXESMHAOSA-N 354.450 4.118 30 1 FIEF CCCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@H](CO)C1=O 100381666 CPQQKPHTOQWKMF-OALUTQOASA-N 368.514 4.140 30 1 FIEF C=CCNCC1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1 146456809 GIORRLJTYCXCDP-UHFFFAOYSA-N 364.518 4.350 30 1 FIEF COCCOc1ccc(Cl)c(C#Cc2cc(Cl)ccc2OC)c1 587901538 HWFIESGBNOZVNK-UHFFFAOYSA-N 351.229 4.427 30 1 FIEF N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc([N+](=O)[O-])cc1 1772571731 YWFKGEUMVYHGIM-UHFFFAOYSA-N 371.352 4.090 30 1 FIEF C=CCC1=C[C@@]2(OC)OC(=O)[C@@H](C1=C)[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356357367 IGYOPBCMSRWTMF-ROZPXGAXSA-N 370.445 4.012 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(=O)C(N)=O)CC[C@@]23C)C1 2356704031 FUOULFOOQYJMBZ-MGTBMJPPSA-N 373.537 4.191 30 1 FIEF CC1(C)CCC[C@]2(C)O[C@H]2CCC(C(=O)O)=C[C@@H]1OC(=O)c1ccccc1 2356740531 PHIJZXKJBLHDRY-SPEDKVCISA-N 372.461 4.371 30 1 FIEF CC1=C/C(=C2/C=C(C(F)(F)C(F)F)NC(c3ccccc3)=N2)C(=O)C=C1 104006467 JGJRQMKHTSYPBW-BUHFOSPRSA-N 362.326 4.160 30 3 FIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2C)s1 12339931 FHNWBOFIOKDQPP-OAHLLOKOSA-N 372.490 4.155 30 1 FIEF N#Cc1cncc(Oc2cc(Cl)cc(C(=O)Nc3ccc(F)cn3)c2)c1 96939150 DYWOKTOZNTWQJV-UHFFFAOYSA-N 368.755 4.185 30 1 FIEF N#CC[C@@H]1C[C@@H]2[C@H](CCC[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)O1 587506180 ODAOGZQLEMLPDV-WOIRZILMSA-N 351.446 4.141 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Cl)c1 587882579 GVMRGXKCMQGZSC-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF CC=CC#CC#CC=CC=CCCOC(=O)C=Cc1ccc(O)c(OC)c1 2356565757 KCUYKCLNDJQUQH-UHFFFAOYSA-N 362.425 4.043 30 1 FIEF C=CC[C@]1(Cl)C(O)=C(Cl)C(=NCc2ccccc2)C1(OC)OC 2356858492 TUJRKCPTCDBZIV-INIZCTEOSA-N 356.249 4.192 30 1 FIEF COc1ccc2sc(-c3ccc(N(C)C)cc3)c(C#CCCO)c2c1 36388694 VLHKFBAEEWOKHE-UHFFFAOYSA-N 351.471 4.377 30 3 FIEF CC(C)c1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26823505 GDVJLFZTPGECPZ-UHFFFAOYSA-N 358.872 4.240 30 1 FIEF CC(C)[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27880965 HTTZFXPVGAIWGL-SFHVURJKSA-N 369.244 4.402 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@]1(C)CC3=C(O[C@@]21C)C(=O)C=C(OC)C3=O 44361370 FDSDIYQHKYXSBM-YCZSINBZSA-N 356.462 4.264 30 1 FIEF biogenic COc1ccc2/c(=N/N=C\c3cccc(C)n3)cc(-c3ccccc3)[nH]c2c1 64417371 VCUMFJJKZPZIIP-IWIPYMOSSA-N 368.440 4.482 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253697322 QIDUACWPQSEWSX-AJOKDPHRSA-N 352.474 4.226 30 1 FIEF C[C@H](C#N)[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339243 RRRHTMREPJTZHO-PCFDJQJPSA-N 351.377 4.199 30 1 FIEF Cc1cc(Cl)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889779 YDMZTLLBECTHDW-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccccc3)cc2)ccn1 1772570169 XOPLZHOJEWTTRO-KPKJPENVSA-N 358.397 4.130 30 1 FIEF C=C1CC[C@H]2CCC(C(=O)OCC)=C(C(=O)CC(C)=C[C@@H](O)C1)C2(C)C 2356744149 GZEDVIPVFYXKDH-IRXDYDNUSA-N 360.494 4.289 30 1 FIEF CNc1nc(Nc2ccc(C#N)cc2)nc(Oc2ccc3ccccc3c2)n1 45497864 AHDAQYBLWRRAIA-UHFFFAOYSA-N 368.400 4.474 30 1 FIEF CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OC(C)C)cc(C#N)c21 71334010 ATCZDJDKJWUOAQ-OAQYLSRUSA-N 370.449 4.178 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253634544 PUBMHJJMCXSVQD-AJOKDPHRSA-N 350.458 4.002 30 1 FIEF C=C(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877328 FCIGPOYCOPZIEE-UHFFFAOYSA-N 373.283 4.319 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1F 587893539 WROYGYJFMBZGQZ-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C#N)CCOCC2)cc1 587906048 QAPBUKBKPVUBQQ-UHFFFAOYSA-N 351.833 4.320 30 1 FIEF COc1ccc2c(c1OC)[C@](C[C@@H](C)C#N)(c1ccccc1)N(C)[C@H](C)C2 962619501 CYMYVBBWFXBPGX-QZMQVMSPSA-N 364.489 4.374 30 1 FIEF O=c1c2ccccc2oc2cc(OC[C@H]3CO3)cc(OCc3ccccc3)c12 1772615411 ZJWQVSHDPGSJFQ-KRWDZBQOSA-N 374.392 4.303 30 1 FIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(N)=O)CC[C@@]23C)C1 83923098 FUOULFOOQYJMBZ-VRHPOXPKSA-N 373.537 4.191 30 1 FIEF in-vitro COc1cc2c(c(O)c1C(=O)/C=C(\O)c1ccccc1)C=CC(C)(C)O2 101000719 LVLWMEHPCPSNOQ-PTNGSMBKSA-N 352.386 4.367 30 1 FIEF COc1cc2c(cc1C(=O)/C=C/c1cccc(OC)c1OC)SCO2 114995031 BAIAENYXADQZDS-BQYQJAHWSA-N 358.415 4.051 30 1 FIEF C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C[C@H](C(F)(F)F)N=N1 138554432 SBCMDROWECYUAZ-PWSUYJOCSA-N 364.249 4.061 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353531 LDXVZBOOPBCUTQ-RZUBCFFCSA-N 368.404 4.384 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2C#N)N1 587729082 URKJIJADSANCIF-XYZCENFISA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(COC2CCOCC2)c1 587904538 PDFHTIFETWNFBF-UHFFFAOYSA-N 356.849 4.444 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc2cc(Br)cnc12 587911789 RKERUMVWCKTEEK-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(N)c(Br)c1 587915827 WTFGHXFIFLJPFO-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF CN1CCc2c(Br)cccc2[C@]12CCCC1=C2C[C@@H](CC#N)O1 963288859 GJKRKDRVAMTTRJ-YJYMSZOUSA-N 373.294 4.273 30 1 FIEF C=CC(=C)CC[C@@H]1[C@](C)(O)CC[C@H]2[C@@]1(C)CC[C@@H](OC(C)=O)[C@@]2(C)CO 2356667605 XRYNFDAYKUYUSP-QANWUKQVSA-N 364.526 4.016 30 1 FIEF C[C@H](CCOc1c2ccoc2cc2oc(=O)ccc12)C1=CC(=O)C(C)(C)O1 1856326 VNIZVGJYFGDOPC-GFCCVEGCSA-N 368.385 4.206 30 1 FIEF biogenic C=C[C@@H]1c2cc(OC)c(OC)cc2C[C@@H](C)N1Cc1ccc(OC)cc1 95784870 QHFXSVVSNIIZOH-FOIQADDNSA-N 353.462 4.386 30 1 FIEF COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2CC=O)cc1OC 103168811 KUNCDKYXQFNDOC-NRFANRHFSA-N 374.440 4.207 30 1 FIEF CCCCCC[C@@H]1O[C@@H](OC(C)(C)C)C=C(CN2CCCCC2)C1=O 103170370 CPBRWRNKTGLADC-OALUTQOASA-N 351.531 4.478 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3cc4cnccc4nc3C(F)(F)F)[nH]c12 587116052 LNPSWOSJJPWVPV-UHFFFAOYSA-N 374.713 4.112 30 1 FIEF CCCc1c(O)ccc2c1O[C@]1(CCCc3c1sc(N)c3C#N)CC2=O 587496693 SHQZZTMQYBULJF-HXUWFJFHSA-N 368.458 4.057 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573673 UGDBUASYCIMZRR-SIKLNZKXSA-N 357.365 4.275 30 1 FIEF COC(=O)c1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccc(C#N)cc1 587624316 GPEBLHVLVWNSSH-UHFFFAOYSA-N 352.777 4.019 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCc3cc(C#N)ccc32)N1 587743840 YCCOKBLWYPAKSZ-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(=O)NC(C)C 587904017 ZOYRXZARJCQRMS-UHFFFAOYSA-N 371.864 4.285 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2nnn(C(C)(C)C)c2cc1F 587917270 FCAPPGMMQASNPP-UHFFFAOYSA-N 357.816 4.387 30 1 FIEF O=C1C=CN(CCc2ccccc2)C(=O)[C@H]1Cc1ccc(Cl)cc1Cl 957589332 RTTYZEJJCIFJSM-KRWDZBQOSA-N 374.267 4.320 30 1 FIEF Cc1sc(/N=C(\N)NCc2ccccc2)nc1-c1c[nH]c2ccccc12 27629020 ZAZOPGLDPQADBM-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF CCCCCCCCCC(=O)OC[C@@]1(CO)C/C(=C/CC(C)C)C(=O)O1 34800424 FBVSRUYOLUVMLV-UHWDDTASSA-N 368.514 4.321 30 1 FIEF CC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(F)cc1 40861259 VUKCXZFVJUVFFT-FLLPAOQRSA-N 371.437 4.305 30 1 FIEF CCCCCC[C@H]1O[C@@H](OC(C)(C)C)C=C(CN2CCCCC2)C1=O 103170365 CPBRWRNKTGLADC-MOPGFXCFSA-N 351.531 4.478 30 1 FIEF CC1=N[C@@]2(N=C1N)c1cc(-c3cc(F)cc(C#N)c3)ccc1CCC21CC1 211016702 MAUWSMJVVWTKNC-JOCHJYFZSA-N 358.420 4.075 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]3(C)C=C[C@@H]12 253699356 IIBBPMXKNCZEIK-PBOPCYCASA-N 350.458 4.002 30 1 FIEF N#CC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338854 OMZSNYJMVPRHIE-RBBKRZOGSA-N 374.371 4.094 30 1 FIEF N#CC[C@]1(C2CC(F)(F)C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554931 JXCORBISOQUBQI-OXJNMPFZSA-N 371.339 4.052 30 1 FIEF C#C[C@]1(Cc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587812816 KWQAFNZQITYAFA-BFUOFWGJSA-N 358.254 4.194 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ccoc12 587890171 SZGXIAFLDQPDJB-UHFFFAOYSA-N 358.224 4.450 30 1 FIEF COc1cc(O)c2c(c1)O/C(=C\c1ccc(N3CCCCC3)cc1)C2=O 653746558 APPJSPLSLCAGEG-ODLFYWEKSA-N 351.402 4.007 30 1 FIEF CC1=NN(c2cccc(Cl)c2)C(=O)[C@]12C=CC(=O)C=C2c1ccccc1 1857599232 ZEMDZENELBNGLG-OAQYLSRUSA-N 362.816 4.271 30 1 FIEF O=C1Nc2ccc(Cl)cc2N(CC2CC2)[C@]1(C#CC1CC1)C(F)(F)F 2008762 KXJOWNIBEHZJJX-KRWDZBQOSA-N 368.786 4.223 30 1 FIEF Cc1cc(N(C)C)cc(C)[n+]1OC(=O)N(c1ccccc1)c1ccccc1 4094409 UXECPXFPEXHGAY-UHFFFAOYSA-N 362.453 4.044 30 1 FIEF CCOC(=O)C1CCN([C@H](/C(O)=N/C2CCCCC2)c2ccccc2)CC1 34858397 WFXFAJYORNOTJB-FQEVSTJZSA-N 372.509 4.292 30 1 FIEF C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(OC)c1O 98084876 JHZHFQPOLQIURR-LJLILKBBSA-N 354.402 4.388 30 1 FIEF COc1ccccc1[C@@H](ON=C1C[C@@H]2CC[C@@H](C1)N2C)c1ccccc1 101993141 ZMPQZDBYPBLWRG-IPJJNNNSSA-N 350.462 4.414 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(C#N)cc1OC)CC2=O 587467120 CPHDGYYYFRKQHE-NRFANRHFSA-N 351.402 4.106 30 1 FIEF CCC(CC)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569460 LMFIGJTXYILSBV-WIYYLYMNSA-N 351.402 4.442 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(C)(C)C[C@@H]2C=O)N1 587824501 XEENDIHWCVTXJT-AEDCBLDQSA-N 368.290 4.343 30 1 FIEF C=C(C)CNC(=S)n1nc(-c2ccc(C(F)(F)F)cc2)cc1OCC 587866018 AXYUMYUTOZNZHE-UHFFFAOYSA-N 369.412 4.266 30 1 FIEF COc1ccc(C#Cc2cccc(N=NNc3ccc(C(=N)N)cc3)c2)cc1 653823849 QTENWEOSFWGDIN-UHFFFAOYSA-N 369.428 4.490 30 1 FIEF CCN(CC)CCCOc1cccc(/C=C2\COc3ccccc3C2=O)c1 1857655155 NBTKUFYDIPINEI-XDJHFCHBSA-N 365.473 4.456 30 1 FIEF C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O 43606403 KNEPVLLGXUSFJS-SGXKBVARSA-N 358.478 4.058 30 3 FIEF C[C@]1(Oc2ccc(CC#N)cc2)CCN(Cc2ccccc2OC(F)F)C1 61903041 AXCFDTMHWHGDOU-NRFANRHFSA-N 372.415 4.397 30 3 FIEF O=C(NO)[C@H](Cc1ccccc1)NCc1c2ccccc2cc2ccccc12 95554860 FVZNEHKIAQKRRY-QHCPKHFHSA-N 370.452 4.199 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc(-n3cccc3)cc2)cc(OC)c1OC 103274876 PDCBJEVMKNTFFD-IZZDOVSWSA-N 363.413 4.399 30 1 FIEF COc1cc2c(cc1C(=O)/C=C/c1ccc(CCN(C)C)cc1)SCO2 299826264 FRWNGNQKCDTZOG-CMDGGOBGSA-N 369.486 4.137 30 1 FIEF O=CCCC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587351967 HZUJNGWPNGWXKE-IFMALSPDSA-N 368.404 4.408 30 1 FIEF C=CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(OCC=C)c1 587400904 SIDVOGIRHLJTCH-OAQYLSRUSA-N 365.429 4.413 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O[C@@H](C)C(=O)O)c(C)c1 587903866 RZELBAFLAPZQSY-AWEZNQCLSA-N 358.821 4.217 30 1 FIEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437110 AVNUGKHJJQCBSR-SCLBCKFNSA-N 368.429 4.008 30 1 FIEF biogenic N#CCCN(Cc1coc(-c2cccc3ccccc23)n1)C[C@@H]1CCCO1 72101167 VYCRLUHQJSKOIL-IBGZPJMESA-N 361.445 4.389 30 1 FIEF Cn1c(SCc2ccccc2)nc(-c2cccc(Cl)c2)c(C#N)c1=O 95592095 HYLRYGMIGLRREA-UHFFFAOYSA-N 367.861 4.265 30 1 FIEF N#Cc1cccc2c1[C@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@H]1CC2 100620985 ZHFKPEVJYJPEET-FPOVZHCZSA-N 355.441 4.151 30 1 FIEF COc1cccc([C@@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)c1 102004005 BNVWSHXRUPOSIQ-ONTIZHBOSA-N 350.462 4.414 30 1 FIEF CNC(=O)/C(=N/OC)c1ccccc1COc1ccc(-c2ccccc2)cc1 103178046 HVBXQQUPTDCUPZ-YYDJUVGSSA-N 374.440 4.029 30 1 FIEF CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)c(Cl)c1 116762201 NDJIBZPGASHJEB-ZVKMSOOESA-N 369.848 4.367 30 1 FIEF Cc1cc(-c2n[nH]c3c2[C@@H](c2cccc(O)c2)[C@@H](C#N)C(=N)O3)c(C)s1 169689720 KKUHRAHBVGWHEC-CABCVRRESA-N 364.430 4.102 30 1 FIEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@@H]1[C@@H]2C=C[C@@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253700176 USBAFPHMCLKQER-LVPAAXPNSA-N 352.474 4.226 30 1 FIEF N#Cc1cc(Cl)c2nc(-c3cccn4c(Br)cnc34)[nH]c2c1 587007211 OGJAULGRTVUWNE-UHFFFAOYSA-N 372.613 4.165 30 1 FIEF N#CC[C@]1(c2ccsc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616735 GFHRZASJUYECOP-YLJYHZDGSA-N 363.394 4.224 30 1 FIEF COc1cc(/C=C2\CCC/C(=C\c3cccc(OC)c3O)C2=O)ccc1O 653694232 UAUVTYJAPIOCEU-NWFDBUFXSA-N 366.413 4.335 30 1 FIEF C=NNC1=C(C(=O)C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 957682753 BOVAOIZYVPUPKV-UHFFFAOYSA-N 366.420 4.200 30 1 FIEF C=C(C)C1=CC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C[C@@H]1OC(C)=O 2356691676 SNUPTIUAXWOMCC-FKBYEOEOSA-N 360.494 4.165 30 1 FIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356719433 YMKLZOPPOGQOLH-AIYVTKCESA-N 374.477 4.030 30 1 FIEF O=C1c2c(O)cccc2C(C(=O)/C=C/c2cccs2)c2cccc(O)c21 27554946 DEQMARDBVCZXKP-MDZDMXLPSA-N 362.406 4.118 30 1 FIEF N#Cc1cnc(Nc2ccc(CN3CCCC3)cc2)nc1-c1ccccc1 28819440 NXZAMNSWBHNALK-UHFFFAOYSA-N 355.445 4.355 30 1 FIEF CC(=O)Nc1ccc(/C=C2/S/C(=N/c3cccc(Cl)c3)NC2=O)cc1 29135204 YLQQWFPWSYILJE-CXUHLZMHSA-N 371.849 4.190 30 1 FIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C3=CCCCC3)cc2)nc1C 103245291 CLMIKDMOUKLWMW-YDZHTSKRSA-N 353.495 4.283 30 1 FIEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)cc1O 169329743 XFTYADLXWBHJAO-UHFFFAOYSA-N 363.460 4.375 30 1 FIEF N#Cc1cc(Br)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1 587108667 OGVRWMQOPZAKSB-UHFFFAOYSA-N 367.128 4.278 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1c(F)cccc1Cl)O2 587381294 GMSXTTXCPXVARJ-CWTRNNRKSA-N 358.800 4.401 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccn1Cc1ccccc1C#N)O2 587391198 QEBRUQGBCOTQPO-NRFANRHFSA-N 357.413 4.005 30 1 FIEF CCn1cc(/C=C(\C)C(=O)c2cc(OC)nc(OC)c2)c2ccccc21 1857610116 QJYLCYWYCJSXAM-GXDHUFHOSA-N 350.418 4.360 30 1 FIEF CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@@H]2CC[C@H](C)[C@@H]3C1=O 2356478222 WDOBQQCCJAKODE-AGUYWJPYSA-N 358.478 4.246 30 1 FIEF COc1ccccc1Cc1ccc([C@H]2C=C[C@@]3(CC(=O)C=C3C)C(=O)C2)o1 1864989 PFELQEDNUCWLOJ-SBUREZEXSA-N 362.425 4.397 30 1 FIEF COc1ccc([C@@]2(C#N)C[C@@H]3C[C@@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 100777095 KLQIHSRSOJJAMH-YUZJZSIESA-N 369.461 4.299 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccncc1 103522652 RKFUEICSKYIUBC-FDOBATKDSA-N 374.440 4.457 30 1 FIEF CC(=O)O[C@H]1C=C(C)C(=O)[C@H](O)[C@H]1/C(C)=C\C=C/[C@H](C)/C=C\CC(C)C 238780519 BIDUCWUUQWSKTB-NTHROPBZSA-N 360.494 4.165 30 1 FIEF Clc1cnc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586909179 FORFDZNQWHROGL-SFHVURJKSA-N 361.873 4.261 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587353529 LDXVZBOOPBCUTQ-KCZVDYSFSA-N 368.404 4.384 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cccc(C#N)c2)N1 587729446 CRLBQIOISJECAZ-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF COc1cc(O)c2c(c1)-c1cccc(c1)CCC(=O)C=CC[C@H](C)OC2=O 1857576714 WAYBUMGYWVVITR-AWEZNQCLSA-N 366.413 4.075 30 1 FIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](O)C1 2356403486 KOTDQMNBCSVOMW-SVFBPWRDSA-N 350.499 4.081 30 1 FIEF O/C(=N\c1cccc(F)c1)Nc1ccc2nc(-c3cccs3)nn2c1 74387188 KZOABLXWXGBVKE-UHFFFAOYSA-N 353.382 4.255 30 1 FIEF CCC/C=C\C#C/C=C/C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 224899250 IPYNNTXVGLIHRS-ZIFJXMPNSA-N 370.445 4.185 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@@]21CCC(=O)O1 253635000 XGXAKUFMJVZCRR-AYLUHDMHSA-N 352.474 4.226 30 1 FIEF C=CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1CC=C 587441064 CMWFNXMZLLGVBW-JPYJTQIMSA-N 362.425 4.477 30 1 FIEF C#Cc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569899 SBOLQVORSPPFTL-SIKLNZKXSA-N 360.340 4.216 30 1 FIEF COc1cccc2cc3c(nc12)[C@]1(CCCC2=CC(=O)CC[C@]21C)NCC3 963059512 RIXDHEMAFVRWQV-PKTZIBPZSA-N 362.473 4.064 30 1 FIEF CCOc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)ccc1O 796175 BBDRHGKNKFGXNX-LJQANCHMSA-N 353.418 4.332 30 1 FIEF COc1c(O)c2c(c(O)c1C(C)C)C(=O)C[C@H]1C(C)(C)CCC[C@]21C=O 14620344 HQAUIUZXOVTQKQ-YEJXKQKISA-N 360.450 4.079 30 1 FIEF biogenic CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 40421417 MVBYGXGTVIRVQD-FQEVSTJZSA-N 363.442 4.237 30 1 FIEF CC[C@@H](C)CC(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45288075 OZJGNSOEIWAMTM-CYBMUJFWSA-N 358.434 4.273 30 1 FIEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1Cl)N=C(c1nccs1)N2 101958473 KYEGRLJMXNJXEM-OAHLLOKOSA-N 361.829 4.034 30 1 FIEF COc1ccc(C(=O)/C=C/c2ccc(CN3CCCCC3)c(O)c2)cc1 198906361 AZSVGVLFDPJKIG-WUXMJOGZSA-N 351.446 4.283 30 1 FIEF CC(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586908934 CWUBVDVBMMAQRI-QFIPXVFZSA-N 368.477 4.415 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1C#N)O2 587387035 NSSAKYVDPFVBAP-QHCPKHFHSA-N 354.409 4.358 30 1 FIEF C#CCN[C@@H]1CCc2c(OCc3cccc(Br)c3)cccc21 1857635645 CCRYZWHFGSGXGR-GOSISDBHSA-N 356.263 4.238 30 1 FIEF COC1=CC(=O)CCc2cc(c(OC)cc2OC)Oc2ccc(cc2)CC1 2356446841 HADHVBAKVBZOFP-UHFFFAOYSA-N 368.429 4.474 30 1 FIEF COc1ccc([C@@H]2Cc3ccccc3[C@H](C3=C(O)OCCC3=O)C2)cc1 102238591 CHWGIHPOTZCPCS-VQIMIIECSA-N 350.414 4.268 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@@]431)C2=O 102831901 ZWXWLIRGVCGFJK-XBRCYRKVSA-N 364.441 4.050 30 1 FIEF CC[C@@H](Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1)C(=O)OC 169345898 IBRDSEDTWHBDDM-QYFOZDBKSA-N 363.413 4.394 30 1 FIEF N#Cc1ccccc1SCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 586964487 FWPBRAZQAJHDCM-UHFFFAOYSA-N 369.759 4.141 30 1 FIEF C=C(C)COc1c(OC)cccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587400249 MCNYMCGIIULCGN-IBGZPJMESA-N 353.418 4.247 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccs2)N1 587844851 CBUKFXNJFUVZDK-MGPLVRAMSA-N 365.271 4.341 30 1 FIEF C=C(C)[C@@H]1O[C@@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 2356718644 BLJNAQWNZHOUNA-FXAWDEMLSA-N 368.385 4.188 30 1 FIEF C=CCN[S@@](=O)(=NC(=O)Nc1ccc(Cl)cc1)c1ccc(C)cc1 102785256 VFVZWKUVBARWPE-XMMPIXPASA-N 363.870 4.398 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccs4)[C@@H]3C[C@H]12 103202685 QIFHGCRGTGSATJ-QCKUIGGNSA-N 360.475 4.218 30 1 FIEF C=C[C@@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F 224682454 HUXNQLSQBYWWAS-QGZVFWFLSA-N 369.371 4.021 30 1 FIEF N#Cc1cc2nc(C[C@H]3CCc4occc4C3=O)[nH]c2cc1C(F)(F)F 586909665 ZZFVCZLZNAPCLA-SECBINFHSA-N 359.307 4.034 30 1 FIEF N#CC[C@@]1(c2ccoc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338621 QRFOUCHRWRJANE-CTNGQTDRSA-N 363.344 4.292 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S)ccc1F 587894332 GCLSFAKFQLBMGR-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF N#Cc1cccc(-c2ccc3c(c2)COCC(=O)N3CCc2ccccc2)c1 74375485 JQRUFUGNUVDAHS-UHFFFAOYSA-N 368.436 4.331 30 3 FIEF O=C1C=C2N(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]3C[C@@]23c2ccccc21 26159390 YKCDRSTYVKOHAQ-MCMMXHMISA-N 374.827 4.315 30 1 FIEF COc1ccc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)cc1O 95589452 INQVHDXMSYCUIF-VMPITWQZSA-N 354.402 4.217 30 1 FIEF C#C[C@@]1(Cc2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587812819 KWQAFNZQITYAFA-YJYMSZOUSA-N 358.254 4.194 30 1 FIEF N#CCCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879099 JEROZDCWPOMDST-UHFFFAOYSA-N 371.267 4.160 30 1 FIEF C=CCC[C@@]1(C)C=Cc2c(cc(O)c3oc4cccc(O)c4c(=O)c23)O1 2356708306 KWCDCMKRVVZUMA-NRFANRHFSA-N 350.370 4.488 30 1 FIEF O=C1c2ccc(C#Cc3cccc(Cl)c3)nc2CCN1C1CCCCC1 71340373 WGGMOSPDSFAIDE-UHFFFAOYSA-N 364.876 4.466 30 1 FIEF CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1ccccc1Cl 102393492 NBIBJVOUIIPKCF-FYJGNVAPSA-N 352.825 4.227 30 1 FIEF CCC/N=c1\c(N/C(O)=N/c2ccccc2F)c(O)oc2ccccc12 103654936 GXJQZUKRNFYKSQ-PGMHBOJBSA-N 355.369 4.246 30 1 FIEF N#Cc1c(NCc2ccccc2)sc2c1CCN(C(=O)c1ccccc1)C2 299862546 NJDUMSNDBSSLHK-UHFFFAOYSA-N 373.481 4.430 30 1 FIEF C#CCOc1ccc2ccccc2c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587401435 RBGUCBHWUFORFZ-NRFANRHFSA-N 357.409 4.449 30 1 FIEF Cc1ccc([C@H](C#N)[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573129 XTHQDEAQFJNIQD-NYDSKATKSA-N 371.392 4.338 30 1 FIEF N#C[C@H](c1cccs1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587614749 TYSRMFPWZWGOMG-DUXSXAKTSA-N 363.394 4.091 30 1 FIEF COc1ccc(/C=C2\COC/C(=C\c3ccccc3Cl)C2=O)cc1O 1857643961 ZPFYUNUAVUNKQK-FAYHMPLTSA-N 356.805 4.121 30 1 FIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@@H](OC)OC[C@H]12 2356473404 DYEIOHMDQRHGAS-PBVWOCPUSA-N 362.510 4.176 30 1 FIEF Cc1ccc2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2[n+]1[O-] 13794684 ZAJNIGMCANZTLM-UHFFFAOYSA-N 370.250 4.330 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)ccc1O 14557873 WNUBZQVPFKTBOZ-QPJJXVBHSA-N 352.386 4.187 30 1 FIEF in-vivo C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]1(C)O[C@H]21 28008032 PTHKHRXTRBUUGO-JMHCWUSJSA-N 374.477 4.030 30 1 FIEF C=CCN(C)[C@@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1 29546031 GDNBLUZXQJUKDW-IAGOWNOFSA-N 355.309 4.494 30 1 FIEF COc1ccc2ccc(=O)oc2c1C(=O)/C=C/c1ccc(SC)cc1 72118398 WZFMAYBMNSHMIR-BJMVGYQFSA-N 352.411 4.420 30 1 FIEF CC(=O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 137637127 ADAGZDQSLWVWDS-OZNMWJIMSA-N 356.506 4.106 30 1 FIEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C/c3cc(C(=O)OC)c(o3)C1)OC2=O 138788202 MBPPADJEJHCJGU-ZURRRSKRSA-N 356.418 4.240 30 1 FIEF CSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897245 YCLLOXDUJHMFJI-UHFFFAOYSA-N 364.297 4.426 30 1 FIEF COc1ccc(Cl)cc1C#CCc1cc(O)nc2c(F)c(F)ccc12 587917963 WXYMCTRYODZEBQ-UHFFFAOYSA-N 359.759 4.475 30 1 FIEF N#CCC[C@]1(c2ccco2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573518 ZDYCVOWZAOSXED-WIYYLYMNSA-N 361.353 4.146 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)c(F)c1O 587914924 JBXKKPWERCJNSN-UHFFFAOYSA-N 373.580 4.495 30 1 FIEF CCCCCCC1=NO[C@H](c2cccc(OCC)c2)[C@@H]1C(=O)NCCC#N 4214542 COTBVGLMBDVODF-WOJBJXKFSA-N 371.481 4.129 30 1 FIEF C/C=C1\C[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 49802627 BSZMJKVDWNUHPJ-JAXOQCQWSA-N 372.553 4.486 30 1 FIEF O=C(Nc1ccc(F)cc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574754 JKAXKIOJOGKLKZ-UHFFFAOYSA-N 357.147 4.438 30 1 FIEF biogenic C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(F)cc4)[C@@H]3C[C@H]12 103202894 SZMGJCASASWCDS-ILWQLHPUSA-N 372.436 4.295 30 1 FIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccn1 104071063 VAQCIDCLYFZUCC-QGBVPWCLSA-N 354.450 4.479 30 1 FIEF Cc1nc2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2cc1Br 587190419 ISUNGFHHCCEFQF-JTQLQIEISA-N 357.211 4.041 30 1 FIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c2cccnc12 587911351 QDAQBWTZZGOSEW-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF CCOC(=O)C1=C(O)/C(=C/c2cc(F)ccc2F)O/C1=N\c1ccccc1 618001847 YDGZVSYZYVKDTH-QUCAZCOOSA-N 371.339 4.441 30 1 FIEF COc1cc2c(c(O)c1C(=O)C=C(O)c1ccccc1)C=CC(C)(C)O2 2356542055 LVLWMEHPCPSNOQ-UHFFFAOYSA-N 352.386 4.367 30 1 FIEF CC=C(C)C(=O)O[C@H](COC(C)=O)COC(=O)CCCCCCCCC 2356764666 AOYBNIOGDBRTNZ-GOSISDBHSA-N 370.486 4.111 30 1 FIEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C=O)[C@H]1CC/C(C)=C/CO 238743919 HYYRFYLAIKNXSR-YTVOCGOJSA-N 362.510 4.225 30 1 FIEF CCO[C@H]1C[C@]2(CC[C@@]3(O2)C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C)CO1 238788098 YBRFRBTUTKONGW-OCFWJZSCSA-N 362.510 4.419 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCC#N)(c2cccnc2)N1 587776861 YRAJFVRSBYIEKF-KZULUSFZSA-N 374.257 4.065 30 1 FIEF FC(F)(F)c1cccc(C#Cc2ccc3nnc(-c4ccncc4)n3c2)c1 653763890 XQEZZKCTQNHYMM-UHFFFAOYSA-N 364.330 4.210 30 1 FIEF CC(C)(C)c1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)s1 26823509 SOVMHFMDEDNKNE-UHFFFAOYSA-N 372.899 4.414 30 1 FIEF CC[C@@H]1O[C@@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O 29203864 VBZDOTWQJMEDRX-GOEBONIOSA-N 357.759 4.258 30 1 FIEF COc1cc([C@@H](CC=C(C)C)SC(C)=O)c(OC)c2c1C(=O)C=CC2=O 45495442 NLCWBNKONAJEDM-QGZVFWFLSA-N 374.458 4.316 30 1 FIEF CCCCCCCC(=O)NC[C@@H](COC)OC(=O)CCCCCCC 95554175 DRJWOCXPYWNJEP-SFHVURJKSA-N 357.535 4.382 30 1 FIEF CC(=O)Oc1ccc(/C=C/C(=O)CCCc2ccccc2)cc1OC(C)=O 96906503 RPLPLVTUNDLQFY-ACCUITESSA-N 366.413 4.142 30 1 FIEF N#Cc1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224743787 SJQXTHFZEKTDAA-UHFFFAOYSA-N 358.298 4.422 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn2c1NCC[C@@H]2C(F)(F)F 587915252 TWSMZBIFXHGQOO-OAHLLOKOSA-N 369.774 4.172 30 1 FIEF COc1ccccc1/C=C/C(=O)c1ccc(OCCCN2CCCC2)cc1 1857551471 YCEGINNXDZIHCD-SDNWHVSQSA-N 365.473 4.456 30 1 FIEF COc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2O)cc1O 14726143 SQSGXNYYRZEYPR-XBXARRHUSA-N 354.402 4.348 30 1 FIEF CC/C=C\C/C=C\C/C=C\C[C@H]1C=CC(=O)[C@H]1/C=C/[C@@H](O)CCC(=O)O 33820521 UBHADOIVPSTTIO-DTOMRGCVSA-N 358.478 4.389 30 1 FIEF FC(F)(F)c1cc(N/N=C/c2c[nH]cn2)c2cccc(C(F)(F)F)c2n1 58498715 DVQKMRBNTOSMOU-GFXGDVFHSA-N 373.260 4.442 30 1 FIEF COc1cc(-c2cnc3ccc(-c4cccc(/N=C(\C)O)c4)nn23)ccc1O 82082814 SHLGIIWALBJWDQ-UHFFFAOYSA-N 374.400 4.385 30 1 FIEF COc1cc(OC)c(C(=O)/C=C/c2cn(C)c3ccccc23)c(OC)c1 84653742 STKXLKUFYBCBPF-MDZDMXLPSA-N 351.402 4.100 30 1 FIEF COc1ccc(/N=C2\C(=O)N(c3ccccc3)C(=O)[C@@H]2c2ccccc2)cc1 169685751 IVMIYZHBOTZWSL-CCCHMHNHSA-N 370.408 4.125 30 1 FIEF N#Cc1c(-c2cccc(I)c2)[nH]c2cccc(F)c12 587634184 DGRNPESMTPBNNL-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c2[nH]c(C)c(CC(=O)O)c2c1 587917856 TVBYGJZYLJDSFL-UHFFFAOYSA-N 371.795 4.304 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@]12C(=O)C=CC[C@H]2c1ccc(C)cc1 653747453 YDAUZNZIPOMVOJ-NZQKXSOJSA-N 358.441 4.325 30 1 FIEF COc1ccc2[nH]c(-c3ccccc3)cc(=N/N=C/c3cccnc3)c2c1 1857554516 CNNGEGIXLUSBFG-BUVRLJJBSA-N 354.413 4.173 30 1 FIEF Cc1nccn1-c1cccc(OCCOc2ccc(C#N)cc2Cl)c1 1857567869 WJVPADFVXZPWNZ-UHFFFAOYSA-N 353.809 4.164 30 1 FIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C 2356474113 CUHMKTJOBOYMIQ-WYRIXSBYSA-N 370.401 4.104 30 1 FIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccoc2)ccc1C#N)C(=O)O 13558049 ZOHQPXPUZCOPSH-FQEVSTJZSA-N 363.369 4.243 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCC3)c1)C2 40872983 PQPVKXRLPIVPOL-YBFXNURJSA-N 363.457 4.122 30 1 FIEF O=c1oc2ccccc2cc1-c1nnc(/N=C/c2cccc(Cl)c2)o1 98085714 FWEYONIRIVERPZ-KEBDBYFISA-N 351.749 4.247 30 1 FIEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/CCc1ccccc1 104705913 IRJBESXIUOHHBS-HZHRSRAPSA-N 351.425 4.331 30 1 FIEF C/C(=N\OC[C@@H](O)CN[C@@H](C)CCc1ccccc1)c1ccc(Cl)cc1 169325157 KXSWZYQCJZJVRG-HEKUAMLUSA-N 374.912 4.052 30 1 FIEF COc1cccc([C@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)c1 169328803 BNVWSHXRUPOSIQ-RZUBCFFCSA-N 350.462 4.414 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 253635014 XGXAKUFMJVZCRR-ZDECMJPVSA-N 352.474 4.226 30 1 FIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C)cc12 299825022 USMMQADXNJMOFS-UHFFFAOYSA-N 365.816 4.312 30 1 FIEF Cc1nc2[nH]c([C@@H](C)Oc3ccc(C#N)cc3)nc2cc1Br 587190425 ISUNGFHHCCEFQF-SNVBAGLBSA-N 357.211 4.041 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(OCC(=O)O)ccc2c1 587907474 MNCJTRINLZJWKM-UHFFFAOYSA-N 366.800 4.365 30 1 FIEF COc1ccc([C@H]2CC(=O)C=C(c3cc(C=O)ccc3OC)C2)cc1OC 36388318 WGIZNXZNLIJXTK-MRXNPFEDSA-N 366.413 4.055 30 3 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 254134704 NJCJHGJZWVIYPY-NFOZHWPDSA-N 370.489 4.043 30 3 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21 26490638 XFKPSXUCNGWGQH-RPZYVUAKSA-N 359.466 4.034 30 1 FIEF COC1=CC(=O)C2=C(C[C@@H]3[C@@]4(C)CCCC(C)(C)[C@@H]4CC[C@@]3(C)O2)C1=O 59097191 HFBFVIXWFQKASY-DEVSCXNHSA-N 358.478 4.344 30 1 FIEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)c(OC)c1 71329109 RCBBBXFMYQKAIZ-OWKCIBLPSA-N 367.445 4.074 30 1 FIEF Cc1ccc(Oc2ncccc2/C(=N/O)N2CCC[C@@H]2C)c2c1CCC2 72182751 OXQLTSKFUVYGNX-DCBSDEPNSA-N 351.450 4.291 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@H]2C)c(OCc2ccccc2C)n1 72183921 OMKZMWNTAZXGDW-PCGULSHASA-N 353.466 4.286 30 1 FIEF CCCN(CCC)c1nccc([C@H](C#N)c2nc3ccccc3s2)n1 169718878 WNKGUPYBNIISPB-AWEZNQCLSA-N 351.479 4.368 30 1 FIEF C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2cc(Cl)c(F)cc2c1CC=O 587631585 PUNLQJWEEDVXOH-VIFPVBQESA-N 354.809 4.288 30 1 FIEF Cc1ccnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881584 RPDDIHWFCYJFMN-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF CSc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896550 OITJCBALAOPWHX-UHFFFAOYSA-N 364.297 4.426 30 1 FIEF CC(C)(C)OC(=O)N1CC[C@H](c2nc(-c3ccc(C#N)cc3)cs2)C1 587921543 DCQCKSTYADYZJG-HNNXBMFYSA-N 355.463 4.406 30 1 FIEF CCOC(=O)[C@@]1(CCCCCCC#N)c2c(F)cccc2C[C@H]2CCCN21 963112900 XTJOSFBFFLYIMG-XMSQKQJNSA-N 372.484 4.469 30 1 FIEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc(O)c(C(=O)[C@H](C)CC)c1O 2356823101 GIZCNPYSHYSSNW-CJNGLKHVSA-N 362.466 4.238 30 1 FIEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@@H]1c1ccccc1 199727517 RNLAWZYIIAQZHO-LJQANCHMSA-N 354.450 4.120 30 3 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)O2 15211444 RARCBAGYWDDYQK-RNODOKPDSA-N 356.418 4.342 30 1 FIEF biogenic CC[C@@H]1CC[C@@]2(C1)N=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1 64586055 IOFPKNOWAZVTNF-ASSNKEHSSA-N 364.449 4.155 30 1 FIEF CCCC[C@H](CC)CNC(=O)CNc1nc(-c2ccc(C#N)cc2)cs1 82193750 TZCSIILCBUIAEV-HNNXBMFYSA-N 370.522 4.426 30 1 FIEF O=C1C(O)=C(Nc2ccc(-c3ccc(O)cc3)cc2)C(=O)c2ccccc21 84704338 HNLSVCSNJLSUBN-UHFFFAOYSA-N 357.365 4.320 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(N(C)C)cc1 103941973 VADYIDCIMSQXAA-SRIJWZPRSA-N 368.477 4.370 30 1 FIEF C=CC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587243710 KGIPRUZLNSKFRS-UHFFFAOYSA-N 356.307 4.245 30 1 FIEF CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587500870 AEBHCIBSOWYHPC-JTSKRJEESA-N 369.461 4.018 30 1 FIEF CCCCOc1cc(C#Cc2cc(Cl)ccc2OC)ccc1C(N)=O 587903215 ACJQIOYMWXHMOG-UHFFFAOYSA-N 357.837 4.026 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OCC(C)C)c1 587903958 WTWWBJVGDVTIHP-UHFFFAOYSA-N 358.821 4.481 30 1 FIEF COc1cccc(-c2cc(O)cc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)c1 587931706 CVSKWRKIEYQYPG-UHFFFAOYSA-N 366.380 4.354 30 1 FIEF COc1cc(OC)cc(C2=C(Br)C(=O)c3ccc(C)cc32)c1 1857767552 UMLFMGFOCREMAV-UHFFFAOYSA-N 359.219 4.363 30 1 FIEF C=C(C)[C@@H](O)CCC(C)=CCOc1cc(O)cc(O)c1C(=O)[C@H](C)CC 2356680291 BVPWFRDKPLQOKL-WBVHZDCISA-N 362.466 4.369 30 1 FIEF CCCCC[C@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)NCCO 2356691804 WYVHLKMCZZDTOU-NHCUHLMSSA-N 363.542 4.452 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(O)c(OC)c(OC)c1)[C@H](C)O2 15211392 FDQBNARYUHFYAH-BUXKBTBVSA-N 372.417 4.048 30 1 FIEF biogenic N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccccc1 28827279 JUUYPIPTLXPQLH-UHFFFAOYSA-N 352.401 4.252 30 1 FIEF Cc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O 36127012 XUGPSRPVEIUUDA-UHFFFAOYSA-N 355.397 4.430 30 1 FIEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCC1CCCCC1 40379860 CZKLZCNNKJKXJE-IBGZPJMESA-N 350.480 4.176 30 1 FIEF N#Cc1ccc(C(=O)Nc2cc(-c3cccc(O)c3)cc3[nH]ncc23)cc1 45201154 PFCYMRNLHHRTOO-UHFFFAOYSA-N 354.369 4.059 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3c[nH]c4cc(Cl)ccc34)nc2c1 587081386 ZXWOVUUKMCNEBR-CQSZACIVSA-N 370.243 4.465 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587820187 YOAHIYFFRUADDS-UZCIPKQKSA-N 366.274 4.263 30 1 FIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(C#N)n1 587865896 OEPFHDUZHPNJSR-UHFFFAOYSA-N 358.323 4.223 30 1 FIEF CCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OCC 587903223 AKMULOOHHRKYHR-UHFFFAOYSA-N 371.864 4.287 30 1 FIEF CC(=O)N1N=C(c2ccc(C#N)cc2)O[C@@H]1c1ccc(Cl)c(Cl)c1 653716280 NVMNGWFJYFHXDO-QGZVFWFLSA-N 360.200 4.104 30 1 FIEF CC(C)Nc1sc(C(=O)c2cc(Br)cs2)c(N)c1C#N 1857555204 JDMHMVFOWKVGFS-UHFFFAOYSA-N 370.297 4.077 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@H](O)CO[C@@H]2C=CC#Cc2ccccc2)cc1 1857623139 YZLNTXPCAPBKHZ-DNVJHFABSA-N 362.469 4.099 30 1 FIEF C[C@H](C=O)CCCCCC[C@H](CCCC=CC(=O)O)Cc1c[cH-]c(=O)nc1 2356291928 HBBDDAOMYFUAHX-RBUKOAKNSA-N 374.501 4.306 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(N)=O)CC[C@]23C)C1 2356704033 FUOULFOOQYJMBZ-TZLFLVQJSA-N 373.537 4.191 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CC[C@@H]2O[C@]2(C)CCC2=C(C)C(=O)O[C@@H]2C=C(C)C1 2356795184 IKQAYJYUERLYHC-RPUPUWCGSA-N 374.477 4.174 30 1 FIEF CCCCCCCCCCCCN[P@](=O)(O)[C@H]1CCCN(O)C1=O 2382237225 BTAJETQFOLUQRY-INIZCTEOSA-N 362.451 4.063 30 1 FIEF C[C@]1(C(=O)Nc2nccs2)CC2(C#N)c3ccccc3C1c1ccccc12 40403067 KNTPSJWEFWVLCP-QUENFVSXSA-N 371.465 4.447 30 1 FIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)NCc3ccc(C)o3)cn2)c1 72185517 FQZWTKWFDJHIIV-UHFFFAOYSA-N 351.406 4.318 30 1 FIEF CC[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]2(C)[C@H]1C(=O)CO 95604775 ASXNJPAHYXJIAW-OYLUHIHXSA-N 354.490 4.028 30 1 FIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@@H]1c1ccc(C)o1 101895981 HZTWOFYKMYMTPN-BDBAMQCISA-N 357.406 4.122 30 1 FIEF O=C1C(Nc2ccc([N+](=O)[O-])cc2)=C(c2ccccc2)C(=O)c2ccccc21 102988598 BSTDZSFYGOQAKV-UHFFFAOYSA-N 370.364 4.497 30 1 FIEF C=CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC=C)[C@H]1c1ccccc1F 103541107 NNODEFQLAOPJQD-WENBPLFZSA-N 371.408 4.359 30 1 FIEF CN1/C(=C/C=N/N=c2/sc3ccccc3n2C)Sc2ccc(F)cc21 377848865 QQZCIKDAMYEDIN-KYIKDCQESA-N 370.478 4.349 30 1 FIEF N#Cc1nc(Cl)cc2nc(/C=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]c12 587047078 ALYZVEYPTRNLHY-DUXPYHPUSA-N 360.160 4.215 30 1 FIEF N#Cc1cc(Br)c2nc(-c3ccc(OC(F)F)cc3)[nH]c2c1 587131133 ZGCCCVDCMQDKJV-UHFFFAOYSA-N 364.149 4.465 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc(C(F)(F)F)c1)[C@@H](C2)C3=O 587420765 LVRQVAFJYTVZOI-KXBFYZLASA-N 373.330 4.271 30 1 FIEF Cc1cccc([C@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587734167 QLTNNARYPDAOAE-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF CN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(F)(F)F)cc1 1772600673 SBWZCGURSKPMSJ-WAQMNQRUSA-N 363.364 4.334 30 1 FIEF Cc1cc(C)c2c(c1)C(=NNc1nc(-c3ccc(F)cc3)cs1)C(=O)N2 1857568002 WQNSDEFSZLMZIP-UHFFFAOYSA-N 366.421 4.334 30 1 FIEF CC[C@H](C)[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)[C@](OC)(C(C)=O)C2 2382235613 MIWWMNLMIUSNFP-ARVONDJHSA-N 374.521 4.465 30 1 FIEF CCCCCCCCC(=O)c1ccc(CNCCCP(=O)(O)O)cc1 36178248 NSEVTFLGGHULPD-UHFFFAOYSA-N 369.442 4.277 30 1 FIEF CC(C)/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1c1cccnc1 49110391 PRWKRTJEKYXPIA-NSUZWAMQSA-N 373.865 4.326 30 1 FIEF N#Cc1ccc([C@](O)(c2ccc(C(F)(F)F)cc2)c2cccnc2)cc1 72184838 ODAQPSNHACWALW-IBGZPJMESA-N 354.331 4.256 30 1 FIEF N#Cc1ccc2c(c1)CC[C@H]1[C@H]2CCCN1C(=O)c1ccc2c(c1)N=CC2 100620872 KZRPMOYODFQLPC-UNMCSNQZSA-N 355.441 4.151 30 1 FIEF C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574807 YXHVKUPHPNYIFA-SIKLNZKXSA-N 357.365 4.141 30 1 FIEF CC(=NCc1ccncc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356844678 NXXBMMDGKIXMPB-UHFFFAOYSA-N 369.424 4.101 30 1 FIEF CCN1CC[C@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 16952498 ZXMJHHNQOAEYKW-WJTKCCRRSA-N 361.485 4.055 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@]2(C)O[C@@H]2CC/C(COC(C)=O)=C\[C@@H]1O 39053851 XHPIEOZMYVAMEY-GCUFCZPASA-N 362.510 4.487 30 1 FIEF C=C1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@H]1C(C)(C)CCC[C@]21C 238771928 JMXRSMPBPPRFOL-CQCZEFQHSA-N 358.478 4.220 30 1 FIEF N#Cc1ccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c2c1 586922546 VZVAYOAIDZGCQR-UHFFFAOYSA-N 373.437 4.075 30 1 FIEF N#Cc1nc(Cl)cc2nc(-c3ccnc(SCC(F)(F)F)c3)[nH]c12 587091375 JPXQSSGCQVPALQ-UHFFFAOYSA-N 369.759 4.199 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)cc2C#N)N1 587731294 YYHGRBOLMIKJLS-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(C#N)cccc32)N1 587742938 VCCWNHDPKKKQPA-JEOXALJRSA-N 371.253 4.184 30 1 FIEF C#CCOc1ccccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587789898 DTCPRRLHIMQGMT-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C=O)[C@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356486173 HYYRFYLAIKNXSR-YHINDDMVSA-N 362.510 4.225 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CC(=O)O[C@@H]1OC 2356570998 CCQUMGRREHBGFZ-WUKSYQMZSA-N 362.466 4.086 30 1 FIEF C[C@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@H]1n1ccnc1 66157583 RLCNNGQPPXIUAX-VKJLSQKXSA-N 367.836 4.480 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2C[C@H]1OC(C)=O 238733333 LAWSULYLFXHAJD-LMIIEUPDSA-N 364.526 4.255 30 1 FIEF CC[C@H](C)CC(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)O 238780619 RMKKXWRBWHJNRR-RUXLODGWSA-N 350.499 4.201 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2cc(C)cn2)c(F)c1 587916810 VKBGFYFUZYMTGU-UHFFFAOYSA-N 354.812 4.441 30 1 FIEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@@H]2[C@@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356595844 VMORCWYWLVLMDG-RLLQIKCJSA-N 372.461 4.059 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C[C@H]2[C@](O)(C(C)C)CC[C@@]12C 2356738283 CSKGQQSOYCXIQV-GXRSIYKFSA-N 362.510 4.367 30 1 FIEF N#CCc1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1 13580938 WGZPMCYYUHLVCM-UHFFFAOYSA-N 362.437 4.122 30 1 FIEF COc1c2c(c(C(=O)C=C(C)C)c3oc(C)cc(=O)c13)OC(C)(C)C=C2 14590729 SYYGSBQZVQWKFH-UHFFFAOYSA-N 354.402 4.443 30 1 FIEF biogenic CN(/C(=N\O)c1cccnc1OCc1cccc(F)c1)c1ccccc1 72101740 ZPWXGPTVEWAYKC-NMWGTECJSA-N 351.381 4.072 30 1 FIEF CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1ccc(OC)cc1 72102874 DYXBSQAPUPTKHT-QOCHGBHMSA-N 355.438 4.140 30 1 FIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)s1 104077455 ZFDVMCSDGQXCFP-CQGUWYRNSA-N 361.463 4.054 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(/C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O 169296329 VPBCNTHVTXZKPP-XNHSMMQNSA-N 362.510 4.247 30 1 FIEF C[C@@](O)(c1ccc(Cl)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310965 GFOBUVBMVXHWAT-LJQANCHMSA-N 350.809 4.001 30 1 FIEF N#Cc1ccc([C@H]2[C@@H](O)CCCc3cncn32)c(-c2ccccc2Cl)c1 584904697 FKEZMHCTDJKGQH-SFTDATJTSA-N 363.848 4.362 30 1 FIEF in-vitro CCCOc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br 587249122 JCQUYBAWPCQFIZ-UHFFFAOYSA-N 371.238 4.235 30 1 FIEF COc1cc(C)ccc1OCc1nc2cc(C#N)cc(Br)c2[nH]1 587563388 CQFCKSGVZRKXGM-UHFFFAOYSA-N 372.222 4.093 30 1 FIEF C#CCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595857 PCEXDZSKYPFSRU-OFNKIYASSA-N 372.376 4.107 30 1 FIEF N#C[C@H]1C(=O)c2ccccc2[C@]12NCCc1cc(-c3ccccc3)ccc12 962668931 PDLVLZQXCJMWKY-UPVQGACJSA-N 350.421 4.079 30 1 FIEF Cc1ccc(NC(=O)CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)cc1 1911577150 HURLMNTYOCNZAJ-LVWGJNHUSA-N 369.424 4.101 30 1 FIEF Cn1c(-c2csc(N/N=C\c3ccc(F)cc3)n2)nc2ccccc21 2382228651 ASWDOIVFAHYTSP-JMIUGGIZSA-N 351.410 4.282 30 1 FIEF C=C[C@@]1(C)CC[C@@H]2[C@@](C)(CC(=O)O)[C@H](C(C)(C)C(=O)O)CC[C@@]2(C)O1 15194963 SNSXKAUSYCGEJL-RBXWUHOHSA-N 352.471 4.118 30 1 FIEF COc1cccc(Oc2ccc(/C(=N/O)NCc3ccccc3C)cn2)c1 72186361 DCNAULGVLFYUMC-UHFFFAOYSA-N 363.417 4.117 30 1 FIEF CC1(C)Oc2ccc3ccc(=O)oc3c2C(/C=N/c2cccc(O)c2)=C1O 101823734 WBEGPVKWECJALW-SSDVNMTOSA-N 363.369 4.341 30 1 FIEF COC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC(=O)[C@@H]1O[C@@]12C 144502352 DJHQRAWQOJCNAZ-QYXNSJPKSA-N 350.499 4.155 30 1 FIEF CC(=O)OC/C1=C\C[C@@H]2CC[C@](C)(O)[C@@H](CC[C@]3(C)O[C@H]3CC1)C2(C)C 238748004 GXUUJFVYGVUSPX-MTGCWZIMSA-N 364.526 4.401 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@H]3C[C@H]3C)cc2)cc1 261153800 PMCMVIAXYIKEMC-STSQHVNTSA-N 361.485 4.188 30 1 FIEF N#Cc1cccc2c1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574896 ZPIWXANIFNXEAZ-NFBKMPQASA-N 369.376 4.067 30 1 FIEF C=CCN(c1cc(OCc2ccccc2)c2[nH]cc(C)c2c1)S(C)(=O)=O 1655809 FJAAWJJHILSRHD-UHFFFAOYSA-N 370.474 4.007 30 1 FIEF N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2C#N)c1=O 95561727 LDYONEXWIFKQCZ-UHFFFAOYSA-N 374.403 4.310 30 1 FIEF C[C@H](NC(=O)[C@H](C#N)C(C)(C)C)c1ccc(OC(F)(F)C(F)F)cc1 103199062 AVWVYDMWNHVKBN-GWCFXTLKSA-N 360.351 4.286 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3ccco3)cc2)cc1 113410915 LIAIPYHRKQJQTK-GOSISDBHSA-N 373.452 4.439 30 1 FIEF C=CCc1cccc2nc(COc3c(C=O)cc(Cl)cc3OC)[nH]c12 587066565 DWFSAKYCRRFNTA-UHFFFAOYSA-N 356.809 4.345 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](Cc4c(C)nc5cccc6c5c4CC6)[C@@H]3C[C@H]12 587215910 PISWHCDUYSJJDZ-RMIMXUSLSA-N 359.469 4.328 30 1 FIEF CCOC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C)=C[C@H]2OC(=O)C(C)=C2CC1 2356443392 KNLFAXAQSAHCCF-DXIQSLLYSA-N 374.477 4.176 30 1 FIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437103 AVNUGKHJJQCBSR-ACJLOTCBSA-N 368.429 4.008 30 1 FIEF biogenic N#Cc1ccc(Nc2nc(N)nc(Oc3cccc4ccccc34)n2)cc1 40848082 DJINJDDSXWNILI-UHFFFAOYSA-N 354.373 4.015 30 1 FIEF N#Cc1ccc(NC(=O)Nc2ccc3c(c2)CCN(C2CCC2)CC3)cc1 45228855 NQORUGBDIZVBGM-UHFFFAOYSA-N 360.461 4.155 30 1 FIEF CCc1c(OS(=O)(=O)c2ccc(C)cc2)c2cc(C#N)ccn2c1CC 73163142 LOFSFDKTGGICJX-UHFFFAOYSA-N 368.458 4.012 30 1 FIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C(O)=C/c1ccc(O)cc1 299857075 CJFVAXRBOHPPHA-YVLHZVERSA-N 370.401 4.103 30 1 FIEF COc1cccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC#N 587500951 ALZDOUKWKJNQMC-HXUWFJFHSA-N 363.413 4.183 30 1 FIEF C[C@@]1(c2ccccc2C#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569794 HJHBGJPTZXUTFQ-UGKGYDQZSA-N 357.365 4.141 30 1 FIEF CCC[C@H](C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569864 MYYSJNIVKAXCFB-XQAUZQBESA-N 351.402 4.442 30 1 FIEF C#Cc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1 587724196 FTFWKLWWMAJLQQ-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587730609 GKLLBMGDWDVJPF-ONBATFSBSA-N 351.263 4.133 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12 587886612 NJKGHCAFNFHJBM-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2[nH]1 587888408 HJARITUWTXXDTB-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c([C@@H](O)C(F)(F)F)c1 587913054 VCLUABRDMOSVPF-MRXNPFEDSA-N 358.718 4.483 30 1 FIEF CCCCCCCSc1nnc(COc2ccc(-n3cnnc3)cc2)o1 2382251696 BPBXPJNYXHYHIT-UHFFFAOYSA-N 373.482 4.292 30 1 FIEF CO[C@@H]1CCC(=O)C2=C1O[C@]1(C)CC=C([C@H](C)CCC[C@H](C)CO)[C@H]1C2 85976500 YQNSDWMPJRRXJM-YPQGIGBJSA-N 362.510 4.179 30 1 FIEF biogenic CO/N=C(\c1ccccc1COc1ccccc1Cl)c1nccn1C 103177951 FUNDUINSFOHDKB-RELWKKBWSA-N 355.825 4.051 30 1 FIEF C=CC[C@H](C(=O)OCC)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586989664 OBPRKAOKMSKKAY-HNNXBMFYSA-N 373.408 4.375 30 1 FIEF C[C@]1(c2ccccc2C#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569793 HJHBGJPTZXUTFQ-SIKLNZKXSA-N 357.365 4.141 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cccc(C#N)c2)N1 587734228 RFZVVNKPKZOKEG-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccsc2)N1 587852918 JHZQFISOEUAAAI-QFYYESIMSA-N 365.271 4.341 30 1 FIEF Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C#N)c4)cc3)c12 1772623724 SXUTYOUZJINWCI-UHFFFAOYSA-N 368.400 4.449 30 1 FIEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1cccc(F)c1 199727548 WJVJOGVACKGFGI-IBGZPJMESA-N 372.440 4.259 30 3 FIEF N#C[C@@H](c1ccccc1)c1ccnn(Cc2cccc3ccccc23)c1=O 73351307 RBYGQYJPSRPKOJ-QFIPXVFZSA-N 351.409 4.100 30 1 FIEF C[C@H]1CCC[C@@H](C(=O)N2CCc3nc(C#Cc4ccccc4)sc3C2)C1 96273028 GCWNPFXYRDYOET-FUHWJXTLSA-N 364.514 4.254 30 1 FIEF O=C1C=CC2(C=C1)OC[C@@H](c1ccc(-c3cnc4ccccc4c3)cc1)O2 96916751 GEAKBFJKNQORJU-QFIPXVFZSA-N 355.393 4.381 30 1 FIEF CCOC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 169346511 SSXCZSBBOYPTKC-NRMKIYEFSA-N 363.413 4.394 30 1 FIEF C#C[C@@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602685 KYNNOZWIIFGDAW-URXFXBBRSA-N 370.404 4.359 30 1 FIEF C=C(C)Cn1nc(-c2ccc(N(CC)CC)cc2O)c2ccccc2c1=O 587664133 ATBOMAZZOSADRG-UHFFFAOYSA-N 363.461 4.191 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2C#N)N1 587729073 URKJIJADSANCIF-HUTHGQBESA-N 363.205 4.223 30 1 FIEF COC(=O)c1sc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1N 587921018 SEVAAXMGHVKWEH-UHFFFAOYSA-N 371.845 4.332 30 1 FIEF CCCCCCCCn1cc(COc2ccc3ccc(=O)oc3c2)nn1 653780448 FPPJBVZLROEACL-UHFFFAOYSA-N 355.438 4.324 30 1 FIEF CC[C@@H](C#N)[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962227 WJAZPAWOVDEHSH-GUYCJALGSA-N 352.400 4.122 30 1 FIEF CCN(CC)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O 1857771632 XRPNJYIZSUSEQR-KNTRCKAVSA-N 365.473 4.456 30 1 FIEF C=C(C)C1=CC=C(C)CCC=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H]1OC(C)=O 2356691677 SNUPTIUAXWOMCC-FSSWDIPSSA-N 360.494 4.165 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c(OC(C)=O)c(C)c1)C2 27555178 WIZJPJWNWYVIPR-CAOOACKPSA-N 366.413 4.068 30 1 FIEF Cc1cc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc2ccoc12 28021194 MDZFIBKRHAUTEF-UHFFFAOYSA-N 364.810 4.109 30 1 FIEF N#Cc1c(-c2ccccc2Br)cc(-c2ccccc2O)[nH]c1=O 29546409 HNXOXMAJZOCRJC-UHFFFAOYSA-N 367.202 4.049 30 1 FIEF N#Cc1cccc(-c2noc([C@@H]3CCCCN3C(=O)c3cccs3)n2)c1 49036343 OIJLYBZKNPMTTK-HNNXBMFYSA-N 364.430 4.037 30 1 FIEF CC(C)c1ccc(-c2nc(SC[C@@H]3CCCCO3)[nH]c(=O)c2C#N)cc1 103219121 VCCWGDZGQGJHMG-INIZCTEOSA-N 369.490 4.093 30 1 FIEF COc1ccnc(Nc2ccc(Cl)c(OCc3ccc(C#N)cc3)c2)n1 103248578 UKNIELQEAXKZBB-UHFFFAOYSA-N 366.808 4.333 30 1 FIEF N#Cc1cc2nc(-c3ccccc3/C=C\C(=O)O)[nH]c2cc1C(F)(F)F 586881578 XKVAMJGFZVQDSC-WAYWQWQTSA-N 357.291 4.218 30 1 FIEF C#Cc1ccc(F)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587720928 UFHCOQIWGYYAPV-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccnc2cc(Br)cnc12 587911290 CWGSNYWONPCQGH-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(C(F)(F)F)cc1N 587913817 JJMGRBJPLVOGRS-UHFFFAOYSA-N 369.726 4.048 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3c(F)cnc(Br)c3[nH]2)cc1 587966930 ZGQOVXHIRZEUTB-VOTSOKGWSA-N 360.186 4.064 30 1 FIEF CCCCCCCCN1N=N[C@@H]2[C@@H]1[C@H]1C[C@H]2N(C(=O)OC(C)(C)C)O1 2356740705 FHSVQRUYSFZORQ-WCVJEAGWSA-N 352.479 4.090 30 1 FIEF C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@H]1O 13755724 PAHRREARFWPKBS-TZMCWYRMSA-N 355.272 4.059 30 1 FIEF Cc1cn2cc(C(=O)N3CCCC[C@H]3C)cc2c(C#Cc2ccsc2)n1 29124902 GFPFHIJEQOBAKN-MRXNPFEDSA-N 363.486 4.119 30 1 FIEF COC(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1OC 586901531 MFXMJKGLXYIBJE-UHFFFAOYSA-N 372.380 4.018 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1C#N)O2 587387033 NSSAKYVDPFVBAP-HSZRJFAPSA-N 354.409 4.358 30 1 FIEF CCOC(=O)[C@@H](C)Oc1ccccc1C#Cc1cc(Cl)ccc1OC 587902276 BZSRIVRVDZPXTI-CQSZACIVSA-N 358.821 4.079 30 1 FIEF CC(=O)O[C@@H]1CC[C@@]2(C)C3=C(CC[C@@H]2C1(C)C)C(=O)C(C(C)C)=C(O)C3=O 2356488816 ARWBDZSFVQLSJE-DOQJBMMISA-N 374.477 4.071 30 1 FIEF C=C(C)[C@@H]1C=C[C@H](C)C(=O)[C@@H]2C[C@H](C)[C@@H](OC(C)=O)C2=C[C@@H](C)C(=O)C1 2356767250 XSEUJTRCOWEKGS-MDSWJQIGSA-N 358.478 4.063 30 1 FIEF COc1ccc(OC)c2c1C(=O)C=C([C@H](CC=C(C)C)SC(C)=O)C2=O 45495444 UIKRQJMTNFHIGO-KRWDZBQOSA-N 374.458 4.014 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccncc2)cc1 58576617 CLVBEINCUSTXCL-OAQYLSRUSA-N 368.396 4.007 30 1 FIEF Cc1c(N)nc(Nc2ccc(C#N)cc2)nc1[C@@H](C)c1c(F)cccc1F 73294254 NLLCUFSLYCPCOQ-NSHDSACASA-N 365.387 4.413 30 1 FIEF N#Cc1c(-c2ccc(I)cc2)[nH]c2cc(F)ccc12 587635708 PKFFXTHAVUHWJQ-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF C=Cc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894085 SDOVTXBCOLXRFQ-UHFFFAOYSA-N 362.231 4.486 30 1 FIEF O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)c1ccccc1 103238400 DQYYYHXTSDEDBY-VXPUYCOJSA-N 372.380 4.101 30 1 FIEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cc2ccoc2cc1O 103275851 PKQAWOGVCQGCGF-SNAWJCMRSA-N 354.358 4.060 30 1 FIEF C=CCn1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccc(F)cc21 587430248 ZPVZVNMANFLSPY-OPAMFIHVSA-N 363.388 4.464 30 1 FIEF C#CCOc1ccccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587789893 DTCPRRLHIMQGMT-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF C#Cc1ccccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816318 WJURMMGVGVCBPT-HXPMCKFVSA-N 358.254 4.367 30 1 FIEF COc1ccc(Cl)c2c1CCN[C@]2(c1cccc(C#N)c1)C(F)(F)F 963271878 WKFKYJFCFLSMGJ-KRWDZBQOSA-N 366.770 4.172 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26177707 XVGLAYGZARFXSO-YCGDOJAKSA-N 373.493 4.206 30 1 FIEF CC1(C)C[C@@H](NC(=S)Nc2ccc(C#N)cc2)c2cc(F)ccc2O1 35813993 PKTSPJYSUTZTIX-MRXNPFEDSA-N 355.438 4.286 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 118933976 QIDUACWPQSEWSX-PWMNKVPJSA-N 352.474 4.226 30 1 FIEF C=C1[C@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H](C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 136722752 KTASKRCJBXZGMH-VUEJVSHZSA-N 371.565 4.103 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]21CCC(=O)O1 299807579 FXLVZEFEJCTHMH-RWOHYKOHSA-N 366.501 4.306 30 1 FIEF CCCCCCCC(=O)NCCCc1nc2c(F)cnc(Cl)c2[nH]1 587228050 GPBUXQBCKOWSII-UHFFFAOYSA-N 354.857 4.160 30 1 FIEF Cc1cc(C#Cc2nc3ccc(F)c(Br)c3[nH]2)ccc1[N+](=O)[O-] 587262143 NZSPGIJHKNZJTG-UHFFFAOYSA-N 374.169 4.081 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nc(Cl)c([N+](=O)[O-])c1C 587903118 WVISJPVKEXBGRB-UHFFFAOYSA-N 351.189 4.322 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)NCc2ccco2)c1 587904244 GHIPGVFWQXYXMR-UHFFFAOYSA-N 365.816 4.271 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nc(O)c(C#N)c1C(F)(F)F 587913841 KLKXIEOYILFCHA-UHFFFAOYSA-N 366.726 4.048 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(F)c1C=O 587914568 CPKZTAANQHSGKG-UHFFFAOYSA-N 367.601 4.463 30 1 FIEF C=C1[C@H](O)C[C@@H]2[C@](C)(COC(C)=O)CCC[C@@]2(C)[C@H]1CCC(C)=CCO 2356520832 ATCZBWGXHBXQTF-MNVIUDHYSA-N 364.526 4.018 30 1 FIEF C=C[C@]1(C)CC[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)C[C@H]1C(=C)C 2356618862 MGQIOAOGJKBJTP-LLMJNHHCSA-N 364.526 4.183 30 1 FIEF COc1cc2c(c(OC)c1)C(=O)O[C@H](C)CCCC(=NO)CCCCC2 2356730555 QMUJDFDWPWITAS-CQSZACIVSA-N 363.454 4.366 30 1 FIEF C=C1CC[C@H]2CCC(C(=O)OCC)=C(C(=O)CC(C)=C[C@H](O)C1)C2(C)C 2356744148 GZEDVIPVFYXKDH-DLBZAZTESA-N 360.494 4.289 30 1 FIEF C=CCSc1nc(O)c2c(n1)N=C1CCCC(O)=C1[C@H]2c1cccnc1 100703442 YZVLFTSADBDREG-CQSZACIVSA-N 366.446 4.069 30 1 FIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 101916832 QLCYSVYRXFUBPX-GMQRBVGNSA-N 354.450 4.479 30 1 FIEF COc1ccc(/N=C(\C)c2c(C)nn(-c3ccccc3)c2O)c(OC)c1 104699628 ONYCZVMFHJVAQH-FYJGNVAPSA-N 351.406 4.044 30 1 FIEF C[C@@H](Cc1ccc(C#Cc2ccc(OC3CC3)cc2)cc1)NC(=O)C1CC1 113411751 RIFDVTAFMQZSDL-KRWDZBQOSA-N 359.469 4.085 30 1 FIEF C=C(O)C(C)(C)c1cc(-c2coc3cc(OC)cc(O)c3c2=O)ccc1O 238773317 KZVWHSAUUUKXBO-UHFFFAOYSA-N 368.385 4.229 30 1 FIEF N#Cc1cc(Cl)ccc1NS(=O)(=O)c1ccccc1C(F)(F)F 584596378 BFINPWZIQLVHGK-UHFFFAOYSA-N 360.744 4.031 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cncc2c1 587911771 QRBNVWGVPIXJLQ-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF Cc1nccc([C@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1O 963189387 CQQCUBCNPNDSJA-FCHUYYIVSA-N 355.441 4.308 30 1 FIEF C=CCc1ccc(OCCCc2cn(Cc3ccccc3)nn2)c(OC)c1 1857633074 CMQKJFOZYMSDIT-UHFFFAOYSA-N 363.461 4.075 30 1 FIEF CC(=NO)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=NO)CC[C@@]4(C)[C@@H]3C(=O)C[C@]12C 254096587 XRIBCZBNOYMDRN-QJAIXKHESA-N 358.482 4.425 30 3 FIEF COc1ccc2c(-n3cnc(C)c3)nc(C#N)c(-c3cccc(F)c3)c2c1 38149677 PEMLBTIEGVTHOE-UHFFFAOYSA-N 358.376 4.415 30 1 FIEF COC(=O)C(C)(C)[C@H](c1ccc(Nc2ccc(C#N)cc2)cc1)n1ccnc1 95559177 FWYKDSDFSZVULP-FQEVSTJZSA-N 374.444 4.287 30 1 FIEF CC(=O)OC/C(=C/c1ccccc1Br)C(=O)c1ccccc1 103275457 DMRBMEUTJSAAFT-WJDWOHSUSA-N 359.219 4.279 30 1 FIEF C#CCSc1c(C)on(C(=O)N(c2ccc(Cl)cc2)C(C)C)c1=O 103288319 JMTGLNCNDXNXMV-UHFFFAOYSA-N 364.854 4.012 30 1 FIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)O)[C@@H](COCC)C3=O 473129128 GGLKAAQUOZUMSR-FDGLEDOZSA-N 362.510 4.482 30 1 FIEF Cc1cc(C#Cc2nc3cccc(OC(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587262445 TXJDNCRCRBEUFY-UHFFFAOYSA-N 361.279 4.078 30 1 FIEF C=C(C)CO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587353538 LDXVZBOOPBCUTQ-URVUXULASA-N 368.404 4.384 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cnccc2c1 587884727 ROGKVKPGVRCTQT-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(Br)c1N 587903646 WCGHSYNJJMINIJ-UHFFFAOYSA-N 372.049 4.142 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccccn2)cc1 587905701 FKHRWKNMLOFNRH-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF CCOC(=O)c1[nH]c2ccc(C)nc2c1C#Cc1cc(Cl)ccc1OC 587911813 SGGKKCUTQYSGLP-UHFFFAOYSA-N 368.820 4.110 30 1 FIEF N#Cc1cc(Br)c2nc(C(=O)CCc3ccccc3)[nH]c2c1 587953299 HNWUUHNLMONEHI-UHFFFAOYSA-N 354.207 4.013 30 1 FIEF COc1ccc([C@H](C#N)[C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1OC 963101225 QPVFDCAGWKNFKR-LQBOVUBWSA-N 366.436 4.212 30 1 FIEF COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(O)c1CC=C(C)C 2356690524 ALGFNVZQNNGHPA-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF CCCCCCCC[C@H]1CCc2cc(CCC(N)(CO)CO)ccc2C1 2382228148 SQKXCOAPPIICFR-IBGZPJMESA-N 361.570 4.157 30 1 FIEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1[C@@H](C(C)=O)O[C@@H]2OC(=O)C[C@@H]21 45336318 ICKXGTZEFSFJCW-LGZGXYNGSA-N 360.494 4.278 30 1 FIEF Fc1ccc([C@H]2CCNC/C2=N/OCc2ccc(C(F)(F)F)cc2)cc1 66111924 MVGGBVWDHAAHRT-ATAOFQGQSA-N 366.358 4.494 30 1 FIEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC1CCCCC1 68573488 ZZTXOBRKUGWAJN-UHFFFAOYSA-N 361.204 4.471 30 1 FIEF biogenic CC(=O)Oc1c(Cl)c(Cl)c2oc(C(=O)C=C(C)C)c(N)c2c1C#N 71318491 RZOXMCZMWXQKOR-UHFFFAOYSA-N 367.188 4.268 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 253987013 VPGRYOFKCNULNK-PUZWZNABSA-N 372.505 4.267 30 1 FIEF N#Cc1cccc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c12 587172945 OGFHCMCHBZHVLH-UHFFFAOYSA-N 362.339 4.030 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cnc(C)c2)c(OC)c1 587902456 VPBNWTNEBIASPJ-UHFFFAOYSA-N 352.821 4.251 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c([N+](=O)[O-])c1Cl 587908911 FBAAMIMIMHVMCD-UHFFFAOYSA-N 357.580 4.358 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(OC)c(C(N)=O)cc2ccccc12 587910202 OJTCOURKPMISIY-UHFFFAOYSA-N 365.816 4.009 30 1 FIEF CC[C@H]1C[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@H]1C(C)=O 2356820335 FJULNLZHPUVIEX-LSBAFFLVSA-N 358.522 4.330 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C)Oc1ccc(C#N)cc1)CC2=O 587469908 PYBDWUNIHKQOKD-FPTDNZKUSA-N 365.429 4.408 30 1 FIEF C#Cc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587813710 DNXVJERXSBGCKH-HXPMCKFVSA-N 358.254 4.367 30 1 FIEF CCOc1cc2c(cc1C#Cc1cc(Cl)ccc1OC)CCC(=O)N2C 587908335 ZHBUMVSQEAEFBG-UHFFFAOYSA-N 369.848 4.056 30 1 FIEF CC1=NN(c2cccc(Cl)c2)C(=O)[C@@]12C=CC(=O)C=C2c1ccccc1 1857599229 ZEMDZENELBNGLG-NRFANRHFSA-N 362.816 4.271 30 1 FIEF Fc1c(F)c(F)c(-c2n[nH]c3c(F)c(F)c(F)c(F)c23)c(F)c1F 49757363 BLRLNVDCKOMIHM-UHFFFAOYSA-N 356.147 4.482 30 1 FIEF in-vivo OCCC/N=C/c1c(O)n(-c2c(Cl)cccc2Cl)c2ccccc12 104660385 LXLXUQHEJPMKSH-SRZZPIQSSA-N 363.244 4.444 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C(C)(C)F)cc2)cc1 113413844 ZCOQJERMVDNIGW-KRWDZBQOSA-N 367.464 4.280 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cccc1F 587893055 KULDZDKNJOSORW-UHFFFAOYSA-N 368.210 4.176 30 1 FIEF CCCN1[C@@H](C)Cc2ccccc2[C@@]12C(C)=CC(=O)C=C2Br 963239857 JQXKFPPPYLKDKH-IFXJQAMLSA-N 360.295 4.346 30 1 FIEF O=C1C(Sc2ccc(Cl)c(Cl)c2)=C(Cl)C(=O)c2[nH]ncc21 28604244 SEKWQNCQDOUUGR-UHFFFAOYSA-N 359.621 4.338 30 1 FIEF O=C1CC[C@@]2(c3ccccc3)Cc3cc(O)ccc3C2=C1Br 34633762 UGDLUQNHBYZYAF-IBGZPJMESA-N 355.231 4.355 30 1 FIEF Cc1cc(OC2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl 63298508 NJKBCVHYFWYIIQ-UHFFFAOYSA-N 371.828 4.276 30 1 FIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccn1 104071060 VAQCIDCLYFZUCC-BWHWTHMTSA-N 354.450 4.479 30 1 FIEF C=CCc1cc(OC)c(O[C@H](C)Cc2ccc3c(c2)OCO3)c(OC)c1 238765660 RWVKIBNZXPURCC-CQSZACIVSA-N 356.418 4.171 30 1 FIEF CC(C)(O)/N=C(/O)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4N=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C 261494613 LVMYOUOJYSDZSC-CNNSVPFTSA-N 374.525 4.425 30 1 FIEF world CCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21 299823809 ANRCHBWZQIQYDT-UHFFFAOYSA-N 355.490 4.328 30 1 FIEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3cccc(C(F)(F)F)c3)nc2c1 587112477 HQOPIUCKOKIUMG-ZDUSSCGKSA-N 364.758 4.349 30 1 FIEF C#CCOc1ccc(-c2nc3ncc(Br)c(Cl)c3[nH]2)cc1 587564791 WYYSPKMLTOLWSS-UHFFFAOYSA-N 362.614 4.053 30 1 FIEF Cc1cc(C#N)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587728765 BHFPYTOZCYWVQC-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(C2CC2)N1 587816463 YMNAVFBZSFXCLH-APPDUMDISA-N 354.263 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CC[C@@H](C)C2)cc1 587907770 PLHMBWIISAAFJX-QGZVFWFLSA-N 369.892 4.469 30 1 FIEF CN(c1ccccc1)[C@H]1c2ccccc2N/C(=N\CCCCN)C1(C)C 13678606 PSUQUCUASWFFCH-FQEVSTJZSA-N 350.510 4.453 30 1 FIEF C/N=C(\O)c1cccc(-c2cnc3ccc(Cc4cccc(C)c4)nn23)c1 74386129 RKFWZFLBQAFTFT-UHFFFAOYSA-N 356.429 4.230 30 1 FIEF C=C(C)[C@H](C)c1cc(C(=O)/C=C/c2ccc(O)c(O)c2OC)ccc1O 103224724 DVFHHEVJRSKOFC-LJLILKBBSA-N 354.402 4.388 30 1 FIEF COC(=O)[C@@H]1[C@@H](c2ccc(C#CCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 195426270 UQXSYPCRCBWDAJ-OLKYXYMISA-N 373.496 4.020 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3cnn4cccc(Br)c34)nc2c1 587006388 IGGCNPGHDXBRAM-UHFFFAOYSA-N 372.613 4.165 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(C#N)c2)N1 587721944 XCBHCRUEMIIEDD-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF COC(=O)c1ccc2c(C#Cc3cc(Cl)ccc3OC)cn(C)c2c1 587911505 UTGWUJWKLUDFAR-UHFFFAOYSA-N 353.805 4.027 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncccc1NC(=O)OC(C)(C)C 587913330 PYISHJKAVUQVDE-UHFFFAOYSA-N 358.825 4.490 30 1 FIEF CC[C@@H]1CCCCN1C1=N/C(=C2\C=CC=C(OC)C2=O)Nc2ccccc21 104028988 CIDBISCEVPRGSI-OTUOZYHDSA-N 363.461 4.004 30 3 FIEF C#CCN1CCC2(CC1)C(=O)c1cc(Cl)ccc1Oc1ccccc12 60051752 OZJSDPWRUYKBNJ-UHFFFAOYSA-N 351.833 4.295 30 1 FIEF C#CC[S@@](=O)[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 118922706 WBFVEAIDIZELDZ-GPVBFXAUSA-N 358.547 4.269 30 1 FIEF CC(=O)Nc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1 169335168 ZIVRFLQBUKAFKZ-UXBLZVDNSA-N 363.413 4.431 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cccc(OC)c1)CC2=O 587471001 XQSPZNAUAGUNDZ-OAQYLSRUSA-N 351.402 4.128 30 1 FIEF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587735065 UUISIDMRRICRNV-ZMZPIMSZSA-N 359.242 4.392 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(C#N)cs2)N1 587849130 QSCMVTMBQTZLNC-GLEZIHRCSA-N 351.244 4.145 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc2ccccn12 587915176 SKGMUTBNDWAMQN-UHFFFAOYSA-N 350.727 4.415 30 1 FIEF C=CCC(C)(C)c1nc2c(Br)cnc(Br)c2[nH]1 587954311 OIWHBBACVFTCKI-UHFFFAOYSA-N 359.065 4.337 30 1 FIEF COc1ccc(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@H](CN23)[C@@H]45)cc1 1857767315 CKZYLEUCRQVYKV-YDIAOEPOSA-N 353.510 4.084 30 1 FIEF C=C(C(=O)OC)[C@@H]1CCC(C)=CCCC(C)=CCC[C@](C)(O)[C@H](O)C1 2356403484 KOTDQMNBCSVOMW-SBHAEUEKSA-N 350.499 4.081 30 1 FIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(N)=O)CC[C@]23C)C1 2356477323 ROGOIRNZFGWBLA-ABFCMXLGSA-N 359.510 4.149 30 1 FIEF Cc1cccc(CNc2nc(C#N)nc3c2ncn3CC2CCCCC2)c1 14977789 DYRCMJNRMRURAG-UHFFFAOYSA-N 360.465 4.199 30 1 FIEF COc1cccc(/C=C/C(=O)C2=Cc3cc(Cl)ccc3OC2)c1OC 49072572 VLNAOGFMSIMGGL-SOFGYWHQSA-N 356.805 4.416 30 1 FIEF CCCN(CC1CC1)/C(=N\O)c1cccnc1Oc1ccccc1OC 72181342 JTWWYYSTRAMKEM-QOCHGBHMSA-N 355.438 4.140 30 1 FIEF N#Cc1ccc(-n2nc(-c3ccncc3)c(-c3ccc(F)cc3)c2N)cc1 84633873 ANRRTHFTTBOMDY-UHFFFAOYSA-N 355.376 4.194 30 1 FIEF CCC#CCOc1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1OC 95562641 COMGISSFKXNRMQ-INIZCTEOSA-N 352.434 4.370 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C)CC/C=C(/C)CC/C=C(/C)[C@@H]2OC(C)=O 169291067 YMKLZOPPOGQOLH-HBBDTLIWSA-N 374.477 4.030 30 1 FIEF Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2nc(C#N)c(C#N)nc2[nH]1 587073905 NOSKRQPNZNIMCU-UHFFFAOYSA-N 370.803 4.392 30 1 FIEF CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587233922 WTVZSQLPTRTKIZ-AAEUAGOBSA-N 360.845 4.249 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(F)cc1Br 587915599 PUUAUHPTUNZUOU-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF C=CCC(=O)N[C@@H](CO)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 1857578477 QQYWTJMLUVDAMH-GOSISDBHSA-N 364.272 4.256 30 1 FIEF COc1cc(F)c(C2=CC(=O)C[C@H](c3ccc4c(c3)OCO4)C2)cc1F 36382249 YDNMKTGQECTKRG-GFCCVEGCSA-N 358.340 4.232 30 3 FIEF C=C1C(=O)O[C@@]2(C)CC[C@@H]3[C@]1(CC[C@H]1[C@@]3(C)CCC[C@@]1(C)C(=O)OC)C2 73295328 WOHGXSHQQBRNHP-CSVISQOLSA-N 360.494 4.424 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(F)c(Cl)c1)[C@@H](C2)C3=O 587422878 GEXAAJRQEJHQGQ-ORAYPTAESA-N 357.768 4.044 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc4ccccc4s1)[C@@H](C2)C3=O 587453945 SUKCFZMBGMEZNW-YCRPNKLZSA-N 361.422 4.466 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sc(C(=O)O)cc1Br 587918678 DRQNDCSHERMPIQ-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF N#Cc1cccc([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)n1 963196621 QRCFBEAAOOKGQS-GOTSBHOMSA-N 350.425 4.166 30 1 FIEF CC[C@H](C)C(=O)c1c(O)cc(OC)c2c1O[C@@]1(C)[C@@H]2C[C@H](C(C)C)[C@H]2O[C@H]21 1857631667 WXANMRDFMRKYMI-CQOIXNIQSA-N 374.477 4.308 30 1 FIEF C=C1CC[C@@H]2C(C)(C)[C@H](CC=C(COC(C)=O)CC[C@@H]1O)CC[C@@]2(C)O 2356628815 GJIRORGIXAOOPP-XAPVIXHLSA-N 364.526 4.161 30 1 FIEF Cc1nn(-c2ccccc2)c(Cl)c1/C=N\Nc1nc2ccccc2n1C 13136122 UNMJCNZWCWDKOU-MTJSOVHGSA-N 364.840 4.167 30 1 FIEF Cn1c(C#N)ccc1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2C1CCCC1 29133189 PBZQJZHVFLVQJI-UHFFFAOYSA-N 351.425 4.270 30 1 FIEF Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccc(Cl)cc1 95556111 VRHHTICHFGYXBX-FYJGNVAPSA-N 372.877 4.403 30 1 FIEF CCCCCCCCN(CCCCCCCC)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O 169349904 LGJBILPHJBHTRS-FNAHDJPLSA-N 369.590 4.031 30 1 FIEF C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1Cc1c[nH]c2ccccc12 238788517 MPDYWBLFKOECFN-ZADIZFFCSA-N 353.506 4.452 30 1 FIEF N#Cc1cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2cc1C(F)(F)F 586878251 BRNDAUOYLFKOLC-AATRIKPKSA-N 357.291 4.322 30 1 FIEF N#Cc1cc2nc(-c3nc(Br)sc3C3CC3)[nH]c2cc1C#N 587013398 UUYWTXKTFLWFSH-UHFFFAOYSA-N 370.235 4.070 30 1 FIEF CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c(C)cc(Cl)cc12 587624773 QYNAUPQCVKAFHR-UHFFFAOYSA-N 366.804 4.414 30 1 FIEF CCOC(=O)c1[nH]c2ccc(F)c(Cl)c2c1C(=O)c1ccc(C#N)cc1 587630535 KCAGMDAQCHOMQC-UHFFFAOYSA-N 370.767 4.240 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2nc(O)n(C3CCCC3)c2c1 587910206 OPZHIUIUAZEVSD-UHFFFAOYSA-N 367.836 4.314 30 1 FIEF COC(=O)[C@]1(CC=C(C)CCC=C(C)CC=C(C)C)C[C@@H](O)C=CC1=O 2356728026 XEIUHZXJBBVURZ-SIKLNZKXSA-N 360.494 4.455 30 1 FIEF CCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)O)O1 14128027 JLNVGCLYVYILNI-CTNGQTDRSA-O 372.570 4.326 30 1 FIEF COc1cccc(C2CC(=O)C(=C(C)Nc3ccccc3OC)C(=O)C2)c1 169347535 HOAPQRSVOFQKHU-UHFFFAOYSA-N 365.429 4.106 30 1 FIEF N#C[C@@H]1C(=S)N=C(N)[C@@H](c2nc(-c3ccccc3)cs2)C12CCCC2 169693840 NKFCDLVIZWAHTN-HIFRSBDPSA-N 366.515 4.292 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587819660 WGRURGHYAFPZSJ-PDSMFRHLSA-N 366.274 4.263 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1O 2356802734 WJNBKTDLDXXDPQ-PFUFYFGGSA-N 362.510 4.031 30 1 FIEF C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\N1CCCC1)C2=O 263591901 BLPWZFDTYUVONX-ZWOLZAQJSA-N 369.549 4.469 30 3 FIEF S=C(N/N=C(/c1ccccc1)c1ccccn1)Nc1cccc(Cl)c1 6514071 DDMBEZBBDVOBMQ-NKFKGCMQSA-N 366.877 4.474 30 1 FIEF CCC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1 40392203 GVPSIJGELLNRGZ-HXUWFJFHSA-N 358.459 4.186 30 1 FIEF O/N=C1/CCc2cc(-c3cn(C4CCOCC4)nc3-c3ccncc3)ccc21 100411255 RZCDDUDKDKUXLC-DAFNUICNSA-N 374.444 4.088 30 1 FIEF Cc1cc(C#Cc2nc3cc(Br)cc(F)c3[nH]2)ccc1[N+](=O)[O-] 587262458 ULIYCRNCIPHTJM-UHFFFAOYSA-N 374.169 4.081 30 1 FIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@@H](OC)OC[C@@H]12 2356473406 DYEIOHMDQRHGAS-XBZUYWNMSA-N 362.510 4.176 30 1 FIEF CC[C@H](C)C=CC=C(C)C[C@H](C)C=CC=C[C@@H]1OC(=O)[C@H](O)[C@@H]2O[C@]12C 2356649478 NMEGHQQRWKBPQO-VRZUIGOHSA-N 360.494 4.117 30 1 FIEF CCCCOC(=O)C(=O)[C@@H](CCC(=O)c1ccc(C)cc1)C(=O)C=C(C)C 102950244 MGLKYLQCSLKGCM-SFHVURJKSA-N 372.461 4.022 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Oc3ccncc3)cc2)cc1 113413890 XELJNYRJUZSEQI-GOSISDBHSA-N 370.452 4.341 30 1 FIEF Cc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587573871 UVNAFRKPROMNLA-SIKLNZKXSA-N 357.365 4.275 30 1 FIEF CCN(C)c1ccnc(-c2cccc(NC(=O)Nc3ccc(C#N)cc3)c2)n1 1772597406 IZSUNLAUFPTJBD-UHFFFAOYSA-N 372.432 4.115 30 1 FIEF CCN(CC)Cc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)cc1O 1857555994 FDFAANVTJYONPP-DHZHZOJOSA-N 369.461 4.147 30 1 FIEF CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2cccnc2)C1 1857594921 IZKYCINOBZHJHU-CZCYGEDCSA-N 358.363 4.082 30 1 FIEF CCCCO[C@](C#CC1CC1)(c1cc(CC)c(C)[nH]c1=O)C(F)(F)F 26837953 WSKKQJCILNSNFW-GOSISDBHSA-N 355.400 4.233 30 1 FIEF C[C@]12CCC(=O)C=C1[C@H]1C[C@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 29393890 USBAFPHMCLKQER-LAPLKBAYSA-N 352.474 4.226 30 1 FIEF CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)OCC 35938101 HMWNGOCQSFVPOZ-INIZCTEOSA-N 368.481 4.207 30 1 FIEF Cc1ccc(Oc2ncccc2/C(=N/O)NCc2c(F)cccc2F)cc1 72185600 YMOQHSCYRXLJDN-UHFFFAOYSA-N 369.371 4.386 30 1 FIEF O=C(C1CCCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96272961 DNKIQTADLDZPMA-UHFFFAOYSA-N 350.487 4.008 30 1 FIEF N#Cc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764105 LHCAEDDUDPZDIU-UHFFFAOYSA-N 364.493 4.018 30 1 FIEF C#C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587347919 BOKFLQWQTDYMRR-XDCJIHQESA-N 350.389 4.452 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cccc(C#N)c2)N1 587729449 CRLBQIOISJECAZ-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF Cc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)o1 587733083 NPLXOLWVEJTNDL-BMLIUANNSA-N 363.230 4.181 30 1 FIEF C=CCOc1ccc(C(=O)n2nc(-c3cccc(F)c3)cc2OCC)cc1 587870248 CIJHTIXMDJTKQN-UHFFFAOYSA-N 366.392 4.341 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(NC(C)C)cc1OC 587901217 WBTCWEDYJVMRGL-UHFFFAOYSA-N 374.824 4.486 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(C)C 587902353 SCVDFSGUYBKMFX-UHFFFAOYSA-N 358.821 4.322 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(F)nc1C(=O)OC(C)(C)C 587917663 NXWACUYVRRQVKQ-UHFFFAOYSA-N 361.800 4.238 30 1 FIEF O=C(CCCCCCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)NO 1911576574 NSBKWJVKVLJBPD-UHFFFAOYSA-N 366.767 4.143 30 1 FIEF CCCC[C@H]1CCCN(C(C)C)/C1=N/S(=O)(=O)c1ccc(C)cc1 2382232503 VAJINZBRVUOVSI-NRTINQSCSA-N 350.528 4.393 30 1 FIEF C[C@@]1(c2ccccc2)OC(/C=C/COc2ccc3ccc(=O)oc3c2)=CC1=O 13819834 GRWYKKOLDCHDPC-GPVJQRHHSA-N 374.392 4.127 30 1 FIEF N#Cc1c(-c2ccc(Cl)cc2)nc(SCCc2ccccc2)[nH]c1=O 49050193 AROPQFAAOZECLL-UHFFFAOYSA-N 367.861 4.297 30 1 FIEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@H]1n1ccnc1 66112709 RIHDFCZNDAOVEA-VKJLSQKXSA-N 367.836 4.480 30 1 FIEF Cc1cccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)n1 68575635 BOOLSJIPKCSZSK-UHFFFAOYSA-N 354.172 4.002 30 1 FIEF biogenic C=CCCO[C@@H]1CC[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587813619 WCVWVFFNCAKQFV-LQAWEQHXSA-N 354.263 4.073 30 1 FIEF Cc1noc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886081 ARAGNAVUCGPRHR-UHFFFAOYSA-N 373.239 4.153 30 1 FIEF Cc1cccc2[nH]cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888373 GWDPMYWEZUHNBG-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@@]21C[C@@H]1C(=O)O 587908165 UWPSOZYPTFFUIN-WIYYLYMNSA-N 352.817 4.037 30 1 FIEF Cc1c(-c2ccc(-n3cccc3C#N)cc2)[nH]c2cc(F)cc(F)c2c1=O 1772612093 MKDNRMCKYYNREK-UHFFFAOYSA-N 361.351 4.444 30 1 FIEF N#C[C@H](C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1)C(=O)C1CC1 3929955 ZECMMNOVVURPKS-KRWDZBQOSA-N 354.793 4.190 30 1 FIEF O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(Cl)c1Cl 95598025 CZPNOEIPTHLXEC-TWGQIWQCSA-N 356.259 4.342 30 1 FIEF CC1(C)C[C@H](Nc2cccc(F)c2)C2=C(O1)C(=O)c1ccccc1C2=O 103267489 XWBMEEYAXWKNQZ-INIZCTEOSA-N 351.377 4.138 30 1 FIEF C[C@H](Cc1ccc(C#Cc2ccc(OCC3CC3)cc2)cc1)NC(=O)C1CC1 113410965 DFFLRLLSQTXFAI-GOSISDBHSA-N 373.496 4.332 30 1 FIEF O=P(N/N=C/c1ccccn1)(Oc1ccccc1)Oc1ccccc1 169345751 MMJQFCBXUTWZDZ-HMMYKYKNSA-N 353.318 4.271 30 1 FIEF N#Cc1cc(F)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587568924 GEYSTNMACCWYBZ-WIYYLYMNSA-N 361.328 4.106 30 1 FIEF C#CCOc1ccccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587790117 FLXUFGOKMLUCAC-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@@H](OC)OC2=O)CC=CC=C1C(=O)OC 2356518636 WKBFUNWYGOKFCQ-XWFZLUIHSA-N 374.477 4.260 30 1 FIEF C=CC=CCC1=C(C)[C@H](OC(=O)[C@H]2[C@H](C=C(C)OC(C)=O)C2(C)C)CC1=O 2356595842 VMORCWYWLVLMDG-DFQSSKMNSA-N 372.461 4.059 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC/C=C(\C)[C@@H]2OC(C)=O 15161916 YMKLZOPPOGQOLH-FJSKMCBKSA-N 374.477 4.030 30 1 FIEF CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2)=N1 19332452 HNPWSNCXAJUDCP-UHFFFAOYSA-N 357.546 4.168 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C\CC[C@]2(C)O[C@H]2CC/C(COC(C)=O)=C/[C@@H]1O 31872065 XHPIEOZMYVAMEY-PWPHSNONSA-N 362.510 4.487 30 1 FIEF CC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C\CC[C@@]1(C)O[C@@H]1C2=O 38140217 KPUMXAQMXKZBRD-AXCCQJFQSA-N 362.510 4.465 30 1 FIEF CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)cc1 72101219 CJMQLAGNYMFWJW-UHFFFAOYSA-N 367.405 4.100 30 1 FIEF CC(=NNC(=S)Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2o1 261090504 DKOZRJREUJLVBM-UHFFFAOYSA-N 354.391 4.052 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587819071 GLBAYVZDVXMNDD-VOJFVSQTSA-N 366.274 4.263 30 1 FIEF CCCCn1nnc2cc(C#N)cc(C#Cc3cc(Cl)ccc3OC)c21 587911533 KROKJSCNKAMDCJ-UHFFFAOYSA-N 364.836 4.165 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@@H](N)C(F)(F)F)ccc1OC 587912400 GUUHCIVLQQBHQB-QGZVFWFLSA-N 369.770 4.319 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3c(C)c(Br)cnc3[nH]2)cc1 587967405 NCJIHJIUIQEVCW-FPLPWBNLSA-N 356.223 4.233 30 1 FIEF COc1ccc2nc(N=C3NC(=O)/C(=C/c4ccccc4)S3)sc2c1 2382252218 SOKCXZUEOXCIKB-DHDCSXOGSA-N 367.455 4.197 30 1 FIEF C=C(C)/C1=C/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](O)/C=C(\C)C[C@@H]1OC(C)=O 238765788 SNUPTIUAXWOMCC-MXKYQTLZSA-N 360.494 4.165 30 1 FIEF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@@H]([C@@H]12)[C@@H]1C[C@H]1[C@@]31CCC(=O)O1 261094244 FBRSRKWFLZVSLF-WUXNPHCCSA-N 366.501 4.472 30 1 FIEF N#CC[C@]1(c2ccc[nH]2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350826 YFXLWAXKKFIYNT-PZJWPPBQSA-N 362.360 4.027 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(-c3cccc(C#N)c3)n1)O2 587394097 QNFFDDDQBUQGEQ-NRFANRHFSA-N 355.397 4.217 30 1 FIEF C#CCOc1ccc([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)cc1 587482276 NJBXKZWCCAPCAL-JOCHJYFZSA-N 350.414 4.237 30 1 FIEF CC(C)(O)C#Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587529027 HXCUGMVMMSTBSW-JOCHJYFZSA-N 360.453 4.394 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(O)c1 587881331 UCDOPLVGPKNLHM-UHFFFAOYSA-N 368.647 4.063 30 1 FIEF C=CC(=C)CC[C@H]1[C@@]2(C)CC[C@H](OC(C)=O)[C@@](C)(CO)[C@H]2CC[C@@]1(C)O 2356667601 XRYNFDAYKUYUSP-KKFDQILXSA-N 364.526 4.016 30 1 FIEF C=C1CCN(C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 13449197 YHUUDEBWXZFPLZ-INIZCTEOSA-N 367.320 4.179 30 1 FIEF C=C1CC[C@H](C)[C@@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C/1C(=O)O 14717563 AQUDFOQNDLVDOV-GVEBANJHSA-N 360.450 4.172 30 1 FIEF N#Cc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1 28766563 NVQXKMMKLNDXDK-UHFFFAOYSA-N 360.808 4.143 30 1 FIEF O=C(CCCCCCn1cc(-c2cccc(-c3ccccc3)c2)nn1)NO 40402778 XUCYDFOPYHKDHT-UHFFFAOYSA-N 364.449 4.068 30 1 FIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@]4(C)c4oncc4C[C@]5(C)[C@H]3CC[C@@]21C 169342363 TULCTYRIZUZHIP-KTSPJTIUSA-N 357.494 4.209 30 1 FIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C4(CC4)C[C@@H]3[C@@H]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 261141661 NEYLJRNOSBUARA-UTYODCAWSA-N 366.501 4.450 30 1 FIEF CN1/C(=C/C=N/N=c2/sc3ccccc3n2C)Sc2ccccc21 377848868 ZTFMTWHZZFQOKF-IIESNCJCSA-N 352.488 4.210 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(O[C@@H](C)C#N)cc1)CC2=O 587469713 OVDKULAAXGVFMS-RNODOKPDSA-N 351.402 4.342 30 1 FIEF Cc1ccccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572809 WXLQPLUHYVTKTA-NZQKXSOJSA-N 371.392 4.471 30 1 FIEF N#Cc1ccc(/C=C2\C[C@@]3(OC(=O)C4CCCCC4)CCCN2C3)cc1 96018774 VXEQCNYGRDAFGL-IMEWXKHHSA-N 350.462 4.261 30 3 FIEF C=C(C)COC1=CC(=O)/C(=C2\NC=NC=C2c2ccc(Cl)cc2)C=C1 104019812 MUBXHZUNZGTDJO-JZJYNLBNSA-N 352.821 4.182 30 3 FIEF N#Cc1ccc([C@@]2(CC3CCOCC3)c3ccccc3-c3nccn32)cc1 72108059 SGEXXHCHGKVXJH-QHCPKHFHSA-N 355.441 4.344 30 1 FIEF C/C(CC(=O)Nc1nnc(/C=C/c2ccccc2)s1)=N\c1ccccn1 103192463 JAUDQAPHXNXUQF-QQQPHYRHSA-N 363.446 4.225 30 1 FIEF C=CCCCCOc1ccccc1-c1cnc(OCCOCC=C)n1C 103244469 CMRMWVVBROHLFE-UHFFFAOYSA-N 356.466 4.404 30 1 FIEF N#C[C@H]1C(=S)N=C(N)[C@H](c2nc(-c3ccccc3)cs2)C12CCCC2 169693843 NKFCDLVIZWAHTN-DZGCQCFKSA-N 366.515 4.292 30 1 FIEF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 261094248 FBRSRKWFLZVSLF-YQLMSKFFSA-N 366.501 4.472 30 1 FIEF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 587784019 CVAMZUUDALZUST-UONOGXRCSA-N 351.793 4.031 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1cnn2c1CCCC2 963208121 RXHMOFRVDOLVOJ-DNQXCXABSA-N 368.484 4.432 30 1 FIEF N#Cc1ccc2c3c(ccc2c1)O[C@@H](c1cc(F)c(F)cc1F)[C@H](N)C3 1772621643 IHMRKDWNSLQDOV-QUCCMNQESA-N 354.331 4.132 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)C=C[C@](C)(O)CCC=C(C)CC[C@@H]2O[C@]21C 2356499607 HVKLCFQGBOCFBB-DXBBTUNJSA-N 362.510 4.486 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@](C)(O)CC=CC(C)(C)O)CC[C@@]2(C)C[C@@H]1OC(C)=O 2356635706 HNXPBBAOFWTVNW-PIBZIWMISA-N 364.526 4.159 30 1 FIEF C[C@H]1[C@@H]2C[C@H](C[C@H]2C(=O)OCC(F)(F)C(F)(F)C(F)(F)CF)[C@H]1C 2356707032 FYSNYPWBZSTKIQ-UNQZSWDGSA-N 364.301 4.333 30 1 FIEF C#CCOc1ccc(/C=C/C(=O)c2cccc(Br)c2)cc1OC 2382226720 KWVYUPDEBNSUDY-VQHVLOKHSA-N 371.230 4.366 30 1 FIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1c[nH]cn1 13765667 AQOMKZOLSRMOLZ-LHZXLZLDSA-N 354.494 4.129 30 1 FIEF CCSC[C@](C)(O)c1cc2cc(C#N)c(C(F)(F)F)cc2n1CC#N 28817115 WKSOLYFTXNJCCL-INIZCTEOSA-N 367.396 4.016 30 1 FIEF O=C1CS/C(=N/N=C\c2cccc3ccccc23)N1Cc1ccccc1 33350765 MPGUDOVOIJVNCH-HAVYBMPNSA-N 359.454 4.305 30 1 FIEF N#Cc1cccc(C2=NC(c3ccc(F)cc3)(c3ccc(F)cc3)CN2)c1 34281840 BBDAERKIAOKZLY-UHFFFAOYSA-N 359.379 4.130 30 1 FIEF CC(C)c1csc(-c2nnc(S)n2/N=C/C=C/c2ccccc2)n1 49113070 DOZGXTKXQPUNCB-XICJKMHVSA-N 355.492 4.361 30 1 FIEF C=C1CCC[C@@]23OC4=C(C[C@]2(C)[C@@H](C)CC[C@]13C)C(=O)C(OC)=CC4=O 85932756 VHEIQBFDIYFDPD-VKPKAYIDSA-N 356.462 4.264 30 1 FIEF CCCCCCCCC(=O)c1c(O)cc(CCCCCC(=O)O)oc1=O 95583326 WJNSNBCPXVRVTJ-UHFFFAOYSA-N 366.454 4.466 30 1 FIEF C=C1CC[C@H]2[C@@H](C(=C)C)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2O[C@@]2(C)CC[C@@H]1O 205627832 XPUKBYCPQHTOBB-BHMKJSQQSA-N 362.510 4.175 30 1 FIEF C=C[C@](C)(O)CCC1=C(C)[C@@H](O)[C@@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 238745092 MBXUZENQJZGXKR-PIBZIWMISA-N 364.526 4.159 30 1 FIEF CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@@]4(C)[C@@H]3CC[C@]21C 253986365 DUSHUSLJJMDGTE-ZLKHMHNESA-N 374.908 4.037 30 1 FIEF CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@H]4CCCN4)cc3)ccc21 299862718 NRMHBCGGABGTIL-HXUWFJFHSA-N 374.444 4.016 30 1 FIEF C=CCn1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccc(F)cc21 587430249 ZPVZVNMANFLSPY-ZHRRBRCNSA-N 363.388 4.464 30 1 FIEF CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3cccc([N+](=O)[O-])c3c2C#N)C1 587648426 DRRSWMHSCHMELE-GFCCVEGCSA-N 370.409 4.062 30 1 FIEF CC1=C[C@@H]2CCC3=C(O)[C@H](C)[C@@H](OC3=O)C(C)=CCC=CC(O)=C2C1=O 2356852729 QTBFSIPIEONCQB-YRVVQQKDSA-N 356.418 4.004 30 1 FIEF COc1cccc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c12 15935765 OKGACCULAUEFPX-UHFFFAOYSA-N 364.466 4.470 30 3 FIEF N#Cc1c(N)nc(Sc2ccccc2F)c(C#N)c1-c1cccc(O)c1 28566470 SLRKMWGRHOLTGA-UHFFFAOYSA-N 362.389 4.070 30 1 FIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)[C@H](OC(C)=O)C[C@H]1C 36453355 RZGAEOOPEZIOAM-RUASWUHUSA-N 362.510 4.223 30 1 FIEF CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3C#N)CC2)cc1 40429314 KRLDPRAMPYKNKA-UHFFFAOYSA-N 360.461 4.026 30 1 FIEF CCCCCCCC/C=C\CCCCCCCC(=O)NC[C@H](O)CO 66075709 PPAJAKNTNIOXSS-QJRAZLAKSA-N 355.563 4.493 30 1 FIEF O=C(/C=C/c1cc(Br)c(Br)[nH]1)c1ccccc1 96910053 UELGHCPFXMZUBJ-VOTSOKGWSA-N 355.029 4.436 30 1 FIEF COc1cc([C@@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)ccc1O 104002991 VFGHVZCALUETPX-LJQANCHMSA-N 373.408 4.277 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cc[nH]c3)cc2)cc1 113411612 OCTXJAFVLWZXBW-GOSISDBHSA-N 372.468 4.174 30 1 FIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCC3CC3)cc2)cc1 169706305 AXUWCRKFFXZXPO-SFHVURJKSA-N 361.485 4.332 30 1 FIEF Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1 587076249 SDDNNVAMSLBLLM-UHFFFAOYSA-N 358.792 4.121 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1Br)OCO2 587907028 CBELTSIKYTUJIA-UHFFFAOYSA-N 365.610 4.240 30 1 FIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(C)ccc1C 1857543973 FYGKGBGNGHQVGG-SFHVURJKSA-N 368.502 4.250 30 1 FIEF CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H]1CCC(=O)O1 2356594057 HSBZTFDKHKMFDC-GCJKJVERSA-N 372.461 4.142 30 1 FIEF C[C@H]1C[C@H](C)CN(/C(=N\O)c2cccnc2Oc2c(F)cccc2F)C1 72181926 UDQRXLPUFMECLV-KUPRZKKOSA-N 361.392 4.266 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@H]1[C@@H]1CNC[C@@H]21 169331887 IVAYIQFBTMAVPQ-GCXLEMSNSA-N 367.533 4.063 30 1 FIEF Cc1cccc(C)c1Oc1cc(Nc2ccc(C#N)cc2)n2ncnc2n1 207600486 HACHTSXMWKAIFY-UHFFFAOYSA-N 356.389 4.149 30 1 FIEF C[C@]1(O)CC[C@@H]2[C@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 253638585 TULCTYRIZUZHIP-RMGJYKHUSA-N 357.494 4.209 30 1 FIEF N#CC[C@@]1(c2ccc3c(c2)OCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587503007 GWWNUCQVZSNODD-QFIPXVFZSA-N 361.397 4.068 30 1 FIEF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)cc1 587784018 CVAMZUUDALZUST-KGLIPLIRSA-N 351.793 4.031 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NN=C(Cl)C(C)=O)cc1 587906868 WTYVSFBDKFECJM-UHFFFAOYSA-N 361.228 4.302 30 1 FIEF CCOC(=O)c1cc2cccc(C#Cc3cc(Cl)ccc3OC)c2[nH]1 587911188 AEWGHPOPNVDALI-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF C[C@]1(c2ccncc2N)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963198869 WWTHIYBYUSMKCR-XZOQPEGZSA-N 354.457 4.050 30 1 FIEF O=C1C=C/C(=C/C=C2\Nc3ccccc3C(=O)N2c2ccccc2)C=C1O 13118835 JIPLKCJPMPDGFI-BOFCYTLRSA-N 356.381 4.108 30 3 FIEF C=CCC[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 1625456 XJXNQSXNZHNNMH-OAHLLOKOSA-N 353.484 4.276 30 1 FIEF Clc1ccc(N/C(=N/C2CCCCC2)N2CCOCC2)cc1Cl 27192935 XVARLKQRHOCFMA-UHFFFAOYSA-N 356.297 4.426 30 1 FIEF C=CCC1=C[C@@](OC)(/C(C)=C\c2ccc(OC)c(OC)c2)C(OC)=CC1=O 85541761 VKYZYTYFGUQBLS-LHTZNZITSA-N 370.445 4.108 30 1 FIEF biogenic,in-vitro CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1cccc(Cl)c1 102399751 SUGXOMZYAXSNCG-FYJGNVAPSA-N 352.825 4.227 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)CC3CC3)cc2)cc1 113411036 DHKDQKXLZVVAOP-GOSISDBHSA-N 361.485 4.332 30 1 FIEF COc1ccccc1[C@H](ON=C1C[C@@H]2CC[C@@H](C1)N2C)c1ccccc1 169325269 ZMPQZDBYPBLWRG-CNNODRBYSA-N 350.462 4.414 30 1 FIEF CN(C)/N=C(\C=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253792986 UOYAWZHNPAQSQG-KASBGGTOSA-N 370.537 4.251 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587189991 HEXWOFHPDVPZBW-JTQLQIEISA-N 367.206 4.209 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2)N1 587732427 LOELXDKFIJWGAJ-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccccc2)N1 587819465 MOPOOQKNCKBAML-OMPKRAJASA-N 362.242 4.146 30 1 FIEF COCC[C@H](Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)C(=O)O 587904396 KWFMQDHTJYSXKF-GOSISDBHSA-N 372.848 4.028 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccccc2C#N)nc1 587907463 ADNCRUTYPBZTPT-UHFFFAOYSA-N 361.788 4.202 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1 587917562 MNNINOMNELIJOG-UHFFFAOYSA-N 368.601 4.353 30 1 FIEF N#Cc1cccc2c1nnn2Cc1ccc(-c2ccc(Cl)cc2F)nc1 1857566040 NYLIFXBAWWAPRT-UHFFFAOYSA-N 363.783 4.206 30 1 FIEF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CC#N)C=C2C)cc1 2356307939 FSWAGLIKVZLHNV-IRFCIJBXSA-N 354.494 4.470 30 1 FIEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@](O)(C(C)C)C=C3C(=O)C[C@H]21 2356330530 SKCNBQAOEARCNB-WHCFWRGISA-N 362.510 4.059 30 1 FIEF C=CCc1ccc(O[C@H](C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 40393331 MTGWWLNLEYIFMW-CQSZACIVSA-N 356.418 4.091 30 1 FIEF biogenic Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccc(C#N)cc1)(c1cccc(F)c1)O2 587384940 PXHUXRPKBNRYQX-HSZRJFAPSA-N 372.399 4.497 30 1 FIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2cccc(OCC(C)C)c2C)s1 12339939 REPSPRDWMLAFPI-AWEZNQCLSA-N 372.490 4.155 30 1 FIEF Cc1[nH]c2ccccc2c1-c1csc(/N=C(\N)NCc2ccccc2)n1 27629939 NZYVYGNFJMBVIS-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)c1O 28568221 OENQORCOYPOQLO-ZMOGYAJESA-N 352.482 4.122 30 1 FIEF C=C[C@](C)(CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)C[C@@H](O)[C@@H]1C)OC(C)=O 238732938 RQPYCELBJXFVPW-GZTKFQDCSA-N 362.510 4.223 30 1 FIEF COc1ccc(Cl)cc1C#C/C(Br)=C\Br 587899205 WPAOMKCQDRVWHA-VQHVLOKHSA-N 350.437 4.331 30 1 FIEF CC[C@@H](C)[C@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857549397 XXHAOEBDJOPGRH-YJYMSZOUSA-N 352.478 4.480 30 1 FIEF CCCCC/C=C\C/C=C\C[C@@H]1O[C@H]1C/C=C\CCCC(=O)NCCO 27646032 BXHPMUQFGGSDAK-RXUOWVCCSA-N 363.542 4.452 30 1 FIEF endogenous,in-man O=C1C=C2CCN(C(=O)Nc3ccccc3)C[C@]2(Cc2ccccc2)CC1 28953600 LKHDKJXFRSAATH-HSZRJFAPSA-N 360.457 4.443 30 1 FIEF CCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)C=[N+]=[N-] 43411583 FJUNPZFLWOQDNV-KRWDZBQOSA-N 355.548 4.015 30 1 FIEF O=C1CCCC2=C1[C@H](n1nnc3ccccc31)c1cc(Cl)ccc1O2 299835155 LVMALCYJQRRUJS-LJQANCHMSA-N 351.793 4.074 30 1 FIEF C[C@@H]1C[C@@H]1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334341 IAERFMGLIVESPB-XDGWSPEVSA-N 351.377 4.199 30 1 FIEF C#Cc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1 587713289 BXPNYZUYXINWII-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF O=C(O)c1ccc(N=Cc2ccccc2O)c(N=Cc2ccccc2O)c1 685933123 QTBDMPNGRTYCTK-UHFFFAOYSA-N 360.369 4.297 30 1 FIEF in-vivo C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@@H]21 2356641440 PTHKHRXTRBUUGO-BFUACXKISA-N 374.477 4.030 30 1 FIEF C[C@H](CCc1sccc1N/N=C1\C(=O)C=Cc2ccccc21)CC(=O)O 103806483 HDNSLQCUAPXEFX-KMXQQXAYSA-N 368.458 4.204 30 3 FIEF Cc1ccc(N2CN3OC(=O)N(c4ccccc4)[C@@]3(c3ccccc3)C2)cc1 1661568 STWMQDGFMHHRAL-HSZRJFAPSA-N 371.440 4.499 30 1 FIEF C/C1=C\CC(C)(C)/C=C/C[C@@]2(C)OC3=C(O)C(=O)[C@H]4CO[C@H]([C@@H]34)[C@@H]2CC1 33998767 WDFUVZRTUNQXHC-KVPIFFDFSA-N 358.478 4.478 30 1 FIEF investigational COc1ccc(/C=C(\F)C(=O)c2cc(OC)c(OC)c(OC)c2)c(F)c1 40577194 MZYDVXDDEVFUGG-CHHVJCJISA-N 364.344 4.053 30 1 FIEF Cc1ccc(/C=N/Nc2nc3ccccc3c(=O)n2Cc2ccccc2)cc1 103275871 BNGHIHMYGBIZPM-BUVRLJJBSA-N 368.440 4.199 30 1 FIEF CC1=N[C@]2(N=C1N)c1cc(-c3cc(Cl)cc(C#N)c3)ccc1CC21CC1 169708731 XSQKUWZLKKUZPU-NRFANRHFSA-N 360.848 4.199 30 1 FIEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2[C@@H](C)O 1857566886 MRJCRGWDVYJGIC-PKTXXXCRSA-N 374.521 4.059 30 1 FIEF COc1ccc(C=CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1OC 2356383459 NPDBZFZFFJSOFA-UHFFFAOYSA-N 366.413 4.490 30 1 FIEF CC(C)[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 29344698 CZXRBWOGEFTFQZ-CFLQYTFWSA-N 372.415 4.385 30 1 FIEF C[C@@H]1Oc2cc(Cl)ccc2/C(=N/OCc2ccccc2)[C@@H]1n1ccnc1 66157587 RLCNNGQPPXIUAX-KEVKDDMLSA-N 367.836 4.480 30 1 FIEF COC(=O)[C@H]1[C@@H](c2ccc(C#CCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921441 UQXSYPCRCBWDAJ-YCAMKHIRSA-N 373.496 4.020 30 1 FIEF CC(=O)O[C@H](C/C(C)=C/CCC1=CC(=O)OC1)[C@@H]1C(C)=CC(=O)CC1(C)C 238737540 CLDKIKGBGWQCOG-SENDUAGASA-N 374.477 4.079 30 1 FIEF COc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586909515 GNXHCVIYMKBRDM-OAQYLSRUSA-N 356.466 4.221 30 1 FIEF C#CCOc1ccc2ccccc2c1[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441090 RECXBJDUQFYHCO-HOYKHHGWSA-N 370.404 4.349 30 1 FIEF Cc1cc(C)c(C#N)c(SCc2nc3ccccn3c2Br)n1 2479391 CBAIWMGYINUMOS-UHFFFAOYSA-N 373.279 4.273 30 1 FIEF C=C(C)[C@H]1Cc2oc(cc2C)[C@H](C(=C)C)[C@H]2C=C(C[C@@H]1OC(C)=O)C(=O)O2 14412477 YHFDXCQPYPEFIT-PLWAMTLXSA-N 370.445 4.170 30 1 FIEF O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1 29486439 CCBFWYRWDWBCOM-UHFFFAOYSA-N 361.441 4.269 30 1 FIEF CCN(CC)Cc1cccc(/C=C2\Cc3cc(OC)c(OC)cc3C2=O)c1 40391642 LIGFNIKQVUXBFX-YBFXNURJSA-N 365.473 4.368 30 1 FIEF N#C[C@H](Nc1ccc(C(N)=O)cc1)c1ccccc1OCc1ccccc1 103260319 SIVNVVYJFOPNSG-FQEVSTJZSA-N 357.413 4.041 30 1 FIEF CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1 261189020 YKBWQLSYIQMIQP-UHFFFAOYSA-N 354.391 4.052 30 1 FIEF C[C@@]12CCC(=O)C=C1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990096 IZZSBXAEMFELDL-XMMPIXPASA-N 367.404 4.255 30 1 FIEF N#Cc1cc2nc(/C=C\c3c(F)c(F)c(F)c(F)c3F)[nH]c2cc1C#N 587134868 PIWPCFAHCMIIMA-UPHRSURJSA-N 360.245 4.172 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(=O)O)c1 587904426 LTBKAMARHCGHOB-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)c4ccccc4)C(=C)[C@@H]3C[C@H]12 1857653573 BBTCKGUVGWVHTB-ZPXGPAEQSA-N 352.430 4.076 30 1 FIEF CCOC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2OC(=O)C(C)=C2CC1 2356443394 KNLFAXAQSAHCCF-JQVVWYNYSA-N 374.477 4.176 30 1 FIEF COc1cc(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 2356593418 JPYZGLQBWMWSOC-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@H](C)O)OC(=O)C=C(C)CO 2356794489 HXWLYLCHHNHLDQ-NSYSGPAISA-N 354.531 4.262 30 1 FIEF C=C(C)[C@@H]1Cc2c(cc(OC)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437108 AVNUGKHJJQCBSR-UGSOOPFHSA-N 368.429 4.008 30 1 FIEF biogenic CCCCCCCCc1ccc(-c2noc([C@@H]3CCN(C(=N)N)C3)n2)cc1 299853411 KFPMVEVECIUXJY-GOSISDBHSA-N 369.513 4.322 30 1 FIEF N#Cc1ccc(-c2[nH]c3cc([N+](=O)[O-])ccc3c2C(=O)C(F)(F)F)cc1 587645498 WZRWULKGUOICHD-UHFFFAOYSA-N 359.263 4.360 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccc(F)cc2)N1 587731442 LWZAGGRSGPKISH-QGHHPUGFSA-N 363.205 4.029 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C#N)c2ccccc2)N1 587735268 VIRAKKOKTKWKAJ-DJCROIMJSA-N 359.242 4.471 30 1 FIEF COC1=CC(=O)C2=C(C[C@@]3(C)[C@H]4[C@@H](CCC(C)(C)[C@@H]4CC[C@H]3C)O2)C1=O 2356662399 OQAZSLTZYLHADY-QVONEFKVSA-N 358.478 4.200 30 1 FIEF CN1CCC[C@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12 4618027 KVKYGVOAHGNAKZ-KRWDZBQOSA-N 355.445 4.015 30 1 FIEF N#Cc1c(Oc2ccccc2)sc(C(=O)c2ccc([N+](=O)[O-])cc2)c1N 13556995 MDWVCDJVBXSOIQ-UHFFFAOYSA-N 365.370 4.133 30 1 FIEF N#Cc1cc(Br)c2[nH]c(CCCCc3cccc(O)c3)nc2c1 586896037 HACYQFSSGSTNFX-UHFFFAOYSA-N 370.250 4.468 30 1 FIEF C=CCc1cccc2nc([C@H](CSCc3ccccc3)NC(C)=O)[nH]c12 586973866 RKJSRRRAENAZFY-IBGZPJMESA-N 365.502 4.402 30 1 FIEF N#Cc1cc2nc(-c3ccc(-c4ccc(Cl)nn4)cc3)[nH]c2cc1C#N 587085159 MIEKDFRVLZHYFP-UHFFFAOYSA-N 356.776 4.084 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(C(F)(F)F)c1)O2 587382545 QCYINXVLFJAPEX-GOSISDBHSA-N 360.335 4.370 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccc(SC)cc1)CC2=O 587491590 MAFILBCFCJZFKF-FQEVSTJZSA-N 356.443 4.126 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cn3cccnc3n2)cc1 587906699 OSARMUKIWFEYHW-UHFFFAOYSA-N 359.816 4.458 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CO)c(OC(F)(F)F)c1 587915519 WQQWUKIUSQVHFT-UHFFFAOYSA-N 356.727 4.139 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C=CC(=O)C=C2c1cccc(C)c1 1857568877 WIQIAJXYBXHKAT-QHCPKHFHSA-N 356.425 4.235 30 1 FIEF O=C1Nc2ccc(F)c(F)c2[C@@](C#Cc2ccsc2)(C(F)(F)F)O1 6525021 GRDZNEGXYCQIJN-AWEZNQCLSA-N 359.275 4.398 30 1 FIEF CC1=C(C)C(=O)C([C@H](CCCCCC(=O)O)c2cccnc2)=C(C)C1=O 38153642 DTTLUQGMHTYYCT-QGZVFWFLSA-N 355.434 4.005 30 1 FIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(N(C)C)cc1)c1ccc(=O)[nH]c1C2 45351839 CMHPUUGPQOSPGZ-GLZCYVEJSA-N 373.500 4.224 30 1 FIEF CN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1cccnc1)C2 49112095 AUVWHVWXONGUOB-ZCNNSNEGSA-N 355.869 4.454 30 1 FIEF COc1ccc(-c2[nH]c3ccccc3c2[C@H](C(=O)NO)c2ccccc2)cc1 299867701 YKZBNYJEGWBPLH-HXUWFJFHSA-N 372.424 4.481 30 1 FIEF Cc1c(-c2nc3c(Br)cc(C#N)cc3[nH]2)oc2c1[C@@H](O)CCC2 586905090 GLWOLRPZPKUONJ-LBPRGKRZSA-N 372.222 4.135 30 1 FIEF C[C@@H](C#N)c1cccc(-c2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)c1 587187506 IGDZUAXLFFDGKQ-ZETCQYMHSA-N 351.719 4.271 30 1 FIEF C[C@@]1([C@@H](C#N)c2nc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587528428 ZLTJVWGVEAYEBG-SBUREZEXSA-N 371.440 4.473 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(C(F)(F)F)cc3)c(C#N)c2c1 587649875 MDOZGRUAYFOBBA-UHFFFAOYSA-N 364.348 4.129 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2[C@H](C=CC#Cc3ccccc3)OC[C@H]2O)cc1 1857623141 YZLNTXPCAPBKHZ-XPWALMASSA-N 362.469 4.099 30 1 FIEF C/C(C[C@H]1CCc2c(cccc2OCC(=O)O)C1)=N\OCc1ccccc1 26016480 HVHOJZHORVNYEO-OZHVRZOASA-N 367.445 4.238 30 1 FIEF CC(=O)O/N=C/[C@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(C)cc1 40392189 PHCBVLICQLPVEQ-LAAGDHCCSA-N 367.474 4.474 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(Br)cc1N 587914641 AMZJTNPQCDXDKZ-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF C=C1CC[C@@H]2[C@H](C(=C)C)C[C@H](OC(C)=O)[C@]2(C)C[C@@H]2O[C@@]2(C)CC[C@@H]1O 2356407415 XPUKBYCPQHTOBB-VUIPWDCGSA-N 362.510 4.175 30 1 FIEF Clc1ccc(N=c2nc(N/N=C/c3ccccc3)[nH]s2)c(Cl)c1 2382260495 LLVYILDADBQGGA-GIJQJNRQSA-N 364.261 4.456 30 1 FIEF C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(C)=C/CC[C@]3(COC(C)=O)O[C@H]3C[C@H]12 256291001 FZPXORVKUGLVCP-HICHWGQMSA-N 374.477 4.032 30 1 FIEF N#CC[C@]1(c2ccccn2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338852 OMZSNYJMVPRHIE-IFMALSPDSA-N 374.371 4.094 30 1 FIEF Cc1ccoc1[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587735267 VIHJGKRAWUXMGY-PIGZYNQJSA-N 363.230 4.181 30 1 FIEF CCOC(=O)c1ccnc2ccc(C#Cc3cc(Cl)ccc3OC)cc12 587909462 XABXMIMPPQOVIW-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c2cc[nH]c12 587913583 XTYYQAPSBBQYNQ-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF C=C(C)c1c(C)sc2nc(CN(CC)c3ccc(F)cc3)cc(=O)n12 653845451 JSWZHXCILQSEFM-UHFFFAOYSA-N 357.454 4.263 30 1 FIEF COc1ccc(/C=C(\C)C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1 653895789 UJVTZFKTQKBJAV-XVNCSPBISA-N 368.429 4.407 30 1 FIEF CCCCCCCC[C@@H](O)c1ccc(CNCCCP(=O)(O)O)cc1 36178180 AMJOZICHTKJDOI-LJQANCHMSA-N 371.458 4.128 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@H]1CNC[C@@H]21 102016783 IVAYIQFBTMAVPQ-QKDNQHQESA-N 367.533 4.063 30 1 FIEF C=CCc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O 103267867 JYWGQRPPCBODOR-JMQWPVDRSA-N 350.414 4.434 30 1 FIEF CCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N 473157117 UCDYSWGKNABVIX-UHFFFAOYSA-N 371.437 4.405 30 1 FIEF Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2n1 587090362 SMKYOTWDAHFYSX-UHFFFAOYSA-N 351.172 4.191 30 1 FIEF C[C@H](C#N)c1cccc(-c2nc3cc(Br)cc(C(=O)O)c3[nH]2)c1 587188990 XLEVNXDKVNEGHB-SECBINFHSA-N 370.206 4.318 30 1 FIEF COc1cccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1OCC#N 587500944 ALZDOUKWKJNQMC-FQEVSTJZSA-N 363.413 4.183 30 1 FIEF N#Cc1ccc(C(=O)c2c(C(F)(F)F)[nH]c3cc([N+](=O)[O-])ccc23)cc1 587645507 XGAAWMVPMNAMBH-UHFFFAOYSA-N 359.263 4.198 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccsc2)N1 587852817 JHZQFISOEUAAAI-MGPLVRAMSA-N 365.271 4.341 30 1 FIEF CCOC(=O)c1cnc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587907657 QYXTXVMUEJIRFQ-UHFFFAOYSA-N 365.816 4.473 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c([C@H](O)C(F)(F)F)c1 587913053 VCLUABRDMOSVPF-INIZCTEOSA-N 358.718 4.483 30 1 FIEF C=C(C)/C=C/c1c(OC)c2c(c(CCC(=O)O)c1OC)OC(C)(C)C=C2 13374859 DSIKSJZZYCHEKA-BQYQJAHWSA-N 358.434 4.495 30 1 FIEF COc1ccc(-c2c(Br)c3cc(C#N)c(C#N)cc3n2O)cc1 299859584 IHPZOJYPEQMPBC-UHFFFAOYSA-N 368.190 4.060 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)c(F)cc2[nH]1 587191902 UCHPHJUVRJKVDU-VIFPVBQESA-N 360.186 4.476 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccnc1Oc1ccc(C#N)cc1)O2 587393552 ITCIKIDDKATLQK-HXUWFJFHSA-N 371.396 4.343 30 1 FIEF C#CCOc1cc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)ccc1OC 587476856 BBJDNFNOYWXRQL-HXUWFJFHSA-N 366.413 4.072 30 1 FIEF C#Cc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(F)c1 587724199 FTFWKLWWMAJLQQ-YPMLDQLKSA-N 362.217 4.332 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587728763 BHFPYTOZCYWVQC-BBATYDOGSA-N 359.242 4.392 30 1 FIEF COc1ccc(C)cc1NC1=N/C(=C2\C=CC=CC2=O)Nc2ccccc21 103918131 KCQPLGMNNUWADX-CJLVFECKSA-N 357.413 4.195 30 3 FIEF CCCN1CCc2c([nH]c3ccccc23)C2=C1C(=O)c1ccccc1C2=O 45283589 NKXNJPIDXIRGIZ-UHFFFAOYSA-N 356.425 4.226 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@]3(C)C=C[C@@H]12 253633554 IIBBPMXKNCZEIK-CLHHNARBSA-N 350.458 4.002 30 1 FIEF N#Cc1ncc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)s1 587022664 UONLSBZAKXYXSP-UHFFFAOYSA-N 373.157 4.339 30 1 FIEF C#C[C@@]1(CCc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602684 KYNNOZWIIFGDAW-QPPBQGQZSA-N 370.404 4.359 30 1 FIEF Cc1c([C@](O)(c2nccs2)C(F)(F)F)ccc(C#N)c1C(F)(F)F 653885947 GLGZYWKRRGQJNO-LBPRGKRZSA-N 366.286 4.140 30 1 FIEF N#Cc1c(O)nc(SCc2cccc(C(=O)O)c2)nc1C1CCCCC1 1772575396 VAKSKXYHPYPXEE-UHFFFAOYSA-N 369.446 4.092 30 1 FIEF COc1cc(O)c(C(=O)C=C(O)c2ccccc2)c(O)c1CC=C(C)C 2356727114 HMQRDNHFLNJCIX-UHFFFAOYSA-N 354.402 4.397 30 1 FIEF N#Cc1ccc(OCc2cccnc2)cc1/C=C(/C(=O)O)c1ccccc1 13780369 NXGXEWUTBNPEAZ-CIAFOILYSA-N 356.381 4.157 30 1 FIEF CCCCCCCCCOc1cc([N+](=O)[O-])ccc1N(C)S(C)(=O)=O 36088209 PNMMIVIDHSNQJJ-UHFFFAOYSA-N 372.487 4.120 30 1 FIEF CC(=O)O[C@H]1CC[C@]2(C)C3=C(CC[C@H]2C1(C)C)C(=O)C(C(C)C)=C(O)C3=O 238778837 ARWBDZSFVQLSJE-DFFLPILJSA-N 374.477 4.071 30 1 FIEF COc1cc2c3c(c1)O[C@](C[C@H](C)C#N)(c1ccccc1F)[C@@H](C2)C3=O 587428169 XPBRDCAPWVXKQV-LBJGKRIESA-N 351.377 4.027 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c([N+](=O)[O-])cc1Cl 587899830 FCHGDKGJYDFHCU-UHFFFAOYSA-N 352.173 4.319 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnn2c(Cl)cc(Cl)nc12 587911766 QKDWLSWKGGIRFN-UHFFFAOYSA-N 352.608 4.098 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(OC(F)(F)F)c1 587915321 VHUVKNCIJWUFKX-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF Cc1nc(C)c(/C=C2\CCC/C(=C\c3nc(C)c(C)nc3C)C2=O)nc1C 1772633992 RSVMGOIUELBBRK-XOBNHNQQSA-N 362.477 4.337 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C(=O)[C@H](O)[C@H]1C(C)=CC=C[C@H](C)C=CCC(C)C 2356421156 BIDUCWUUQWSKTB-BWKKGPAXSA-N 360.494 4.165 30 1 FIEF CCCCCCCCCCCCCCCCNCCN(CCN)CCN 23257062 SSPAUUPEHXJMBE-UHFFFAOYSA-N 370.670 4.277 30 1 FIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(C)o2)/C1=C(\O)OCCOC(C)C 104082317 OSOPFWKXUYKHLX-QOJBNDRUSA-N 373.449 4.364 30 1 FIEF N#C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587334919 IQKDESRQJJXDJI-DYHNYNMBSA-N 351.377 4.343 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1CC(=O)O 587913868 LSUBJRUCXPDFHK-UHFFFAOYSA-N 368.738 4.394 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OC(F)(F)F 587914754 NCJLBSQTYXSNAJ-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF CN1C(=O)C[C@H]2CN[C@](c3ccccc3C#N)(C3CCCC3)c3cccc1c32 963038568 ZIRFOWGAPHGLAS-XDHUDOTRSA-N 371.484 4.045 30 1 FIEF CC(=O)O[C@@H]1CC=C(C)C(=O)C[C@@H]2[C@](C)(CC=C1C)CC[C@@]2(O)C(C)C 2356551591 LLFWQKZULMFCLD-GXRSIYKFSA-N 362.510 4.367 30 1 FIEF N/C(=N/C(=O)c1cc(Cl)ccc1Cl)NCCCCc1ccccc1 26850334 KFSUDIJCOCIUMS-UHFFFAOYSA-N 364.276 4.061 30 1 FIEF N#Cc1cnc2cnc(NCc3cccnc3)cc2c1NC1CCCCC1 28827280 YZGIQVIHULYDNX-UHFFFAOYSA-N 358.449 4.253 30 1 FIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H](C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 33830020 KTASKRCJBXZGMH-AYCQACBFSA-N 371.565 4.103 30 1 FIEF CCN(CC)Cc1ccc(/C=C2\Oc3cc(OC)c(OC)cc3C2=O)cc1 40874500 MTARCOKMIJQENR-NHDPSOOVSA-N 367.445 4.162 30 1 FIEF O=C(O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1)c1ccccc1 84731240 VJCQPBWECQCMOC-DARPEHSRSA-N 355.397 4.298 30 1 FIEF NSCN/N=C(\C=C\c1ccccc1)c1cccc(Br)c1 96177314 LRBORYVYIYPKAL-QPIUBJHNSA-N 362.296 4.021 30 1 FIEF Cc1nc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2C2CCCC2)ccc1C#N 113807501 RJQJDEABEOFARD-HXUWFJFHSA-N 374.444 4.133 30 1 FIEF Cc1cc(Oc2ccc(Cc3sc(=O)[nH]c3O)cc2)cc(C)c1C#N 169722684 ODEJCPUSPWLLSV-UHFFFAOYSA-N 352.415 4.014 30 1 FIEF C[C@]12CC[C@@H]3[C@@H]4CCC(=O)C=C4C4(CC4)C[C@@H]3[C@@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 261141659 NEYLJRNOSBUARA-RTXGUTHKSA-N 366.501 4.450 30 1 FIEF O=C1CCc2cc3nc(-c4coc(C#Cc5ccccc5)c4)[nH]c3cc2N1 586904042 YLYINPMMONIPOJ-UHFFFAOYSA-N 353.381 4.107 30 1 FIEF N#Cc1cc(F)ccc1-c1nc2cnc(C(F)(F)C(F)(F)F)cc2[nH]1 587156957 DMMXMFQSIZWUJA-UHFFFAOYSA-N 356.229 4.290 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731056 HHPJUDWJMDPENF-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1ccc(C(=O)O)n1C 587901898 ZAMFKNKRXZUGGW-UHFFFAOYSA-N 365.816 4.452 30 1 FIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(C[C@H](C)C#N)c1cccc(F)c1 963607299 JQQOTJDSWXBYKK-AYSMAOOMSA-N 368.452 4.170 30 1 FIEF CC(=O)OC1=C(C)C(=O)[C@]23[C@H](C=C(C)C)C[C@H](C)[C@@H]2CC[C@@H](C)[C@H]3C1=O 2356478225 WDOBQQCCJAKODE-UHQWWPGNSA-N 358.478 4.246 30 1 FIEF COc1cc(-c2ccc(C)cc2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 45299615 QVXYJVHNRPNRJL-HNNXBMFYSA-N 372.472 4.089 30 1 FIEF in-vivo C=C1C[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 49803090 JECNZFUADDFHDL-OBWBNJFYSA-N 358.526 4.096 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2C2CCCC2)cc1 58548432 FYOYXJDTCSNGAY-NRFANRHFSA-N 359.429 4.430 30 1 FIEF C=C(C)[C@H]1C[C@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C3O 102328230 TZUMPSGMPXZTHQ-KWQNLPBFSA-N 358.478 4.200 30 1 FIEF CC/C(=N\OCc1ccccc1[C@@H](OC)C(=O)NC)c1ccc(Cl)cc1 103193005 YDROQQWUVQBAED-BAYXNVEISA-N 374.868 4.104 30 1 FIEF N#Cc1cc(Br)c2[nH]c(CNc3ccccc3Cl)nc2c1 587060277 JCSGTCUCFUYQAX-UHFFFAOYSA-N 361.630 4.463 30 1 FIEF Cc1nc2c(s1)Sc1ccccc1N2Cc1ccc(C(=O)NO)cc1 1857543651 CTYBMEVGAKURDR-UHFFFAOYSA-N 369.471 4.373 30 1 FIEF CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 40877079 BXDUFJTUFYKLFW-HXUWFJFHSA-N 366.417 4.148 30 1 FIEF C=C1CC[C@@H]2OC3=C(C[C@]4(C)[C@@H](C)CC[C@@]1(C)[C@@H]24)C(=O)C(OC)=CC3=O 137893228 LJEVOAZTVFPDCO-LHZGEQPDSA-N 356.462 4.120 30 1 FIEF C=CC(=C)CC[C@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2[C@@](C)(COC(C)=O)CCC[C@]21C 238756035 MRXATOOQJXMMFT-VXAPCQRLSA-N 364.526 4.016 30 1 FIEF N#CC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587338433 OCWZAJREEHWQJJ-UNMCSNQZSA-N 374.371 4.094 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CC(F)(F)C2)N1 587714586 AXEILGWDKMHDER-JDNHERCYSA-N 373.216 4.277 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)cc2C#N)N1 587730027 WMXYZYWVOBMALW-XYZCENFISA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1[N+](=O)[O-] 587899863 IMYLGUNHVNTKPX-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF COc1ccc(Cl)cc1C#Cc1nc(Cl)cc(Br)c1N 587910847 VRMVZVKZCQDPNG-UHFFFAOYSA-N 372.049 4.142 30 1 FIEF C=C(C)C1=CC=C(C)CCC=C(C)[C@H](O)[C@@H](O)C=C(C)C[C@H]1OC(C)=O 2356691675 SNUPTIUAXWOMCC-BDTNDASRSA-N 360.494 4.165 30 1 FIEF O=C(NC1CCCCC1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573550 RISBWIBPXOSKEW-UHFFFAOYSA-N 360.220 4.044 30 1 FIEF biogenic C[C@@H]1C[C@@H](C)CN(/C(=N\O)c2ccnc(Oc3ccc(F)c(F)c3)c2)C1 72102499 HPXFAGBFHVSSSN-XXVYAKAVSA-N 361.392 4.266 30 1 FIEF CCCCCCCC(=O)NC[C@H](COC)OC(=O)CCCCCCC 95554176 DRJWOCXPYWNJEP-GOSISDBHSA-N 357.535 4.382 30 1 FIEF Fc1ccc(-c2csc(N/N=C\c3ccc4c(c3)OCO4)n2)c(F)c1 95577149 FVFCKWUMQHQGJM-SCDVKCJHSA-N 359.357 4.263 30 1 FIEF CC(C)(C)c1nnc2c(C#N)c(N3CCC(c4ccccc4)CC3)ccn12 95578007 BTWWYEWFVRYVGD-UHFFFAOYSA-N 359.477 4.282 30 1 FIEF N#Cc1ccc(N2C(=O)CS[C@@H]2c2c(Cl)cccc2Cl)nc1 169351019 KDENHQYJZQFMOZ-OAHLLOKOSA-N 350.230 4.039 30 1 FIEF CC(=O)O[C@H]1/C=C(C(C)C)\C=C/[C@@](C)(O)CC/C=C(/C)CC[C@@H]2O[C@@]12C 169364031 HVKLCFQGBOCFBB-BQWZABLESA-N 362.510 4.486 30 1 FIEF Oc1oc(CCC#Cc2ccc(Cc3ccc(F)cc3)s2)c(O)c1O 169715566 YAMAMNCYUFWOKI-UHFFFAOYSA-N 358.390 4.172 30 1 FIEF CCCc1c(O)ccc2c1O[C@](C)(c1ccc([N+](=O)[O-])c(C#N)c1)CC2=O 587473542 XHRFIWUCEFQBBF-FQEVSTJZSA-N 366.373 4.005 30 1 FIEF C#Cc1ccc(F)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587726801 KWNRAUDCTFANPO-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF O=c1c(/C=N/c2cc(F)ccc2O)coc2ccc(Br)cc12 1772655378 WDEFANDSVYZZDA-FBCYGCLPSA-N 362.154 4.151 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OCC)c1 3905779 KIOFZYOPADJMRA-AZZGVMCLSA-N 371.433 4.162 30 1 FIEF Cc1nnc([C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]2CC#N)o1 5822687 KTHVYZXHUUBNJL-JOTVOLILSA-N 353.466 4.281 30 1 FIEF N#Cc1ccc2[nH]cc(CN3CCN(c4ccc(Cl)cc4)CC3)c2c1 13835350 HYLGECOKUPPDRN-UHFFFAOYSA-N 350.853 4.015 30 1 FIEF C/C(=N/NC(=S)N(Cc1ccccc1)Cc1ccccc1)c1ccccn1 169314788 FZRCMMPSIFPBNX-MOHJPFBDSA-N 374.513 4.383 30 1 FIEF N#Cc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1C(F)(F)F 587016137 HBYZQGFNCXFGJL-ZDUSSCGKSA-N 364.352 4.428 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1ccccc1Cl)[C@@H](C2)C3=O 587419805 LZVXEUBYIFILKX-AUSJPIAWSA-N 353.805 4.162 30 1 FIEF CC1=CCC(C)(C)C=CC[C@]2(C)OC3=C(O)C(=O)[C@@H]4CO[C@@H]([C@@H]2CC1)[C@H]34 2356730632 WDFUVZRTUNQXHC-NNGLFOLLSA-N 358.478 4.478 30 1 FIEF O=C1C(SC(F)(F)C(F)F)=C(C(F)(F)F)O[C@@H]2[C@@H]1[C@@H]1C=C[C@H]2C1 7991320 JXTBELKWIIAVQB-FUYZFFOTSA-N 362.266 4.141 30 1 FIEF CCCCCCCCCCCC(=O)OC[n+]1cccc(C(=O)NCC)c1 43393978 XKXUCMFEHPBBKG-UHFFFAOYSA-O 363.522 4.145 30 1 FIEF 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 49803474 GPYIOUIOOLOMBI-FOPDQQCFSA-N 360.542 4.176 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 118933058 RNGDEOLZMRZQRM-PWMNKVPJSA-N 350.458 4.002 30 1 FIEF C[C@@H](C#N)c1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587187280 FSOKBPDLJVSFPR-JTQLQIEISA-N 351.207 4.491 30 1 FIEF Cc1c(O)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587876519 HDNFZHOCOQJRFE-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF COC(=O)c1cc(Cl)c(F)c(C#Cc2cc(Cl)ccc2OC)c1 587915677 SLFAAEICSAAPQF-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF C/C(=N/N=C1\SCC(=O)N1Cc1ccc(Cl)cc1)c1cccs1 653857481 CHOYQIVNMHGOPM-GVPHMVRHSA-N 363.895 4.257 30 1 FIEF COc1cccc2cc3c(nc12)[C@](C)(/C(=C/c1ccccc1)C(C)=O)NCC3 963046230 IPDVFBJLPVJEEE-VEWQMQJVSA-N 372.468 4.277 30 1 FIEF COc1cccc(-c2nc3ccccc3c(=Nc3cccc(C#N)c3)[nH]2)c1 1857745455 XZZMPISHPSSDHP-UHFFFAOYSA-N 352.397 4.343 30 1 FIEF C[S@](=O)c1ccc(C2=C(c3cccc(Cl)c3)C(=O)C(C)(C)O2)cc1 13976654 KGAKMGAGWMZPAL-XMMPIXPASA-N 360.862 4.324 30 1 FIEF CCCCCCCCCCCC[C@H]1OC[C@@H](COP(=O)(O)O)O1 36179260 RDMIFINBVKZJSN-HOTGVXAUSA-N 352.408 4.148 30 1 FIEF Cc1cc([C@H](O)c2ccccc2Cl)nc(Nc2ccc(C#N)cc2)n1 72116585 PVIQLGMOVSQEDA-GOSISDBHSA-N 350.809 4.135 30 1 FIEF CC(C)[C@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)N(C)C(=O)OC(C)(C)C 587197619 KSFNDOBPUYZMOL-CQSZACIVSA-N 363.849 4.047 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)c(C2OCCO2)c(F)c1 587915537 TUWKEIYVISBUOQ-UHFFFAOYSA-N 350.748 4.072 30 1 FIEF COc1cc(C/N=C(\S)NCCCc2ccc(Cl)cc2)ccc1O 13604992 BQIOXCZEQOIRQX-UHFFFAOYSA-N 364.898 4.062 30 1 FIEF Cc1ccc(/C(=N/O)NCC2CC2)c(Oc2cccc3c2CCCC3)n1 72180659 KFTDEQYWYJRWDZ-UHFFFAOYSA-N 351.450 4.197 30 1 FIEF CCCC[C@@H](CC)CNC(=O)CNc1nc(-c2ccc(C#N)cc2)cs1 82193747 TZCSIILCBUIAEV-OAHLLOKOSA-N 370.522 4.426 30 1 FIEF CCCCCCN(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)o1 96915112 QZUOMAQFKQXNDM-BUHFOSPRSA-N 356.466 4.381 30 1 FIEF CC(/C=C/C(O)=C1\C(=O)[C@@H]2CCCN2C1=O)=C\c1ccc2ccccc2c1 100756490 YIQOVUIBXLQTNC-YZHWLVMESA-N 359.425 4.185 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C#N)(c2cccc(F)c2)N1 587731356 LMNQNQSVBXQTSF-BTDLBPIBSA-N 363.205 4.029 30 1 FIEF C=C(C)C(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857614854 ILNKFVHFFBBCEF-UHFFFAOYSA-N 365.385 4.051 30 1 FIEF CC(=CCC[C@@H]1C(=O)O[C@@H]2O[C@@H]21)C[C@H](O)C[C@@H](C)CCCc1ccoc1 2356664117 JHGHZDJBMQZTQN-TZYVJGCXSA-N 362.466 4.004 30 1 FIEF CCCCCCCCCCCCCCC[C@H](O)CC(=O)NCC(=O)O 2356848272 PDEJWCOMIACOMR-SFHVURJKSA-N 357.535 4.420 30 1 FIEF CCCCO[C@@](C#CC1CC1)(c1cc(CC)c(C)[nH]c1=O)C(F)(F)F 5883054 WSKKQJCILNSNFW-SFHVURJKSA-N 355.400 4.233 30 1 FIEF CNc1ccc(/C=C/C(=O)c2ccc(I)s2)cc1 28826790 SNTIEXHABPUILK-QPJJXVBHSA-N 369.227 4.291 30 1 FIEF COc1c(CC=C(C)C)c(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1 40895402 MFZJQZIWPCJMCW-YRNVUSSQSA-N 354.402 4.217 30 1 FIEF O=C(Nc1ccccc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573573 PSBCLIVQJKDSOS-UHFFFAOYSA-N 354.172 4.234 30 1 FIEF biogenic CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(F)cc1 104115983 JBELPYXIRKUGOL-GROYHEBESA-N 373.432 4.264 30 1 FIEF COc1ccc(Nc2ncc(C#N)c(Oc3cccc4c3C(=O)CC4)n2)cc1 146007623 YVMXHRAGLZYSRN-UHFFFAOYSA-N 372.384 4.022 30 1 FIEF COc1c(F)ccc(F)c1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587132378 DDPKXADPYIADKH-UHFFFAOYSA-N 353.250 4.407 30 1 FIEF N#Cc1cc2nc(-c3ccccc3C(=O)c3ccc(F)cc3)[nH]c2cc1C#N 587162807 JRSCWHARZXGSCM-UHFFFAOYSA-N 366.355 4.343 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CC=C2 587888395 LWFLBQKIKMUADB-UHFFFAOYSA-N 356.252 4.273 30 1 FIEF COc1ccc(Cl)cc1C#Cc1nn(C(C)(C)C)cc1Br 587913414 UDHJEEVGIUTBFL-UHFFFAOYSA-N 367.674 4.462 30 1 FIEF CC(C)(C)OC(=O)N1CC(=Cc2ccoc2)C(=O)/C(=C/c2ccoc2)C1 1857613342 NORLJDKDMFTHLF-BNHMHCSBSA-N 355.390 4.159 30 1 FIEF C#CC=CC#CC#CCCCCC(Br)=CCCCC(=O)OC 2356508850 SMCQWVGQSZXFAU-UHFFFAOYSA-N 361.279 4.365 30 1 FIEF C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](OC)C[C@H]3O 2356531206 SCCKTHUJBMVUPS-KKSGXPCSSA-N 360.494 4.097 30 1 FIEF Cn1cccc1[C@@H](C#N)CCCN1CCC(O)(c2ccc(Cl)cc2)CC1 13802176 REUWUBBSGRWODF-QGZVFWFLSA-N 371.912 4.049 30 1 FIEF CC(C)N(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C1CCCCC1 13825079 NCDKHCUYZWQMFG-QHCPKHFHSA-N 355.522 4.147 30 1 FIEF Cc1cccc2c(-c3csc(/N=C(\N)NCc4ccccc4)n3)c[nH]c12 27635492 BZHDRMKCHBTNGY-UHFFFAOYSA-N 361.474 4.336 30 1 FIEF CC1=C(OCCCCCCCCCCN2CCOCC2)[C@H](C)SC1=O 28338915 UNHYWWPGLPMAGI-SFHVURJKSA-N 369.571 4.392 30 1 FIEF CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)OCC 37868336 HMWNGOCQSFVPOZ-MRXNPFEDSA-N 368.481 4.207 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)n2ccnc2C)cc1C 72181924 YSWPWXOAWKBRFV-PYCFMQQDSA-N 368.462 4.402 30 1 FIEF CC(C)(C)c1ccc2c(c1)CC[C@H]2N/C(=N/C#N)Nc1cccc2[nH]ncc12 101160660 DEGNPZKKRORGOM-LJQANCHMSA-N 372.476 4.386 30 1 FIEF O=C(Cc1ccc(CCCCc2ccccc2C(F)(F)F)cc1)NO 143074100 PGSOKWJTRRIJSY-UHFFFAOYSA-N 351.368 4.319 30 1 FIEF CCOC(=O)C1=C(c2ccccc2)OC(=N)[C@@H](C#N)[C@@H]1C1CCCCC1 169687754 WWEZMUJJKJJYRV-IRXDYDNUSA-N 352.434 4.305 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(N(C)C)c(C#N)c1F)CC2=O 587468464 XCQYPMOACDMIHY-IBGZPJMESA-N 368.408 4.128 30 1 FIEF C#Cc1ccccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587602061 INIAGVSIXGGLBQ-REWPJTCUSA-N 356.377 4.251 30 1 FIEF CC(=O)O[C@@H]1CC=C(C)C(=O)C[C@@H]2[C@](C)(CC=C1C)CC[C@]2(O)C(C)C 2356551592 LLFWQKZULMFCLD-YSFYHYPLSA-N 362.510 4.367 30 1 FIEF C=C1CC[C@H](C(=C)C)CC=C(COC(C)=O)CC[C@@H]2O[C@@]2(C)CC[C@@H]1O 2356748049 PQTMOQSFGGWIEJ-CMOCDZPBSA-N 362.510 4.487 30 1 FIEF O=[N+]([O-])c1ccc(NN=C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 2356859706 SINHYEPWLIMAIO-UHFFFAOYSA-N 362.345 4.368 30 1 FIEF CC(C)Cc1ccc([C@H](C)/C=C2\CC[C@@H](CN3CCOCC3)C2=O)cc1 17210404 SHXFCGXJNQXGFS-JEBIINMKSA-N 355.522 4.226 30 1 FIEF CO/N=C(\CCN1CCC[C@H](c2ccccn2)C1)c1ccc(Cl)cc1 36399221 XZPJJFLDLIWHRV-OLRQPGBRSA-N 357.885 4.355 30 1 FIEF CCC#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 72317681 VZGAHAQWKVTWEF-RAPVPNNWSA-N 366.501 4.272 30 1 FIEF in-vitro CCCOc1ccc(C#Cc2ccc(C(C)(C)NC(C)=O)cc2)c(OC)c1 113412195 QTSKEPIDYXWKNQ-UHFFFAOYSA-N 365.473 4.255 30 1 FIEF Cc1nc(COc2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)cs1 587019975 AFYIQKGNPOXPRQ-UHFFFAOYSA-N 371.425 4.317 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc[nH]c2c1 587885925 XBATZRNVTWUNLU-UHFFFAOYSA-N 357.240 4.185 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc(Br)c2[nH]ccc12 587913618 ZAUDWRYCJPLKCU-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF CCCCCCOC(=O)[C@@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O 2356370688 CJQMUTAPINGEHF-FGZHOGPDSA-N 370.445 4.053 30 1 FIEF CCc1ccc(CC[C@@H]2CCC(C)(C)/C(=N/O)[C@H]2Cn2cncn2)cc1 3929086 FTTRWHVNEVKFFN-GJGXRYEFSA-N 354.498 4.356 30 1 FIEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 6067549 RRHHMFQGHCFGMH-LAPLKBAYSA-N 354.490 4.450 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 26177696 XVGLAYGZARFXSO-GERCFCSDSA-N 373.493 4.206 30 1 FIEF O=C(/C=C/c1ccc(/C=C/C(=O)c2cc(Cl)ccc2Cl)o1)NO 40893030 KARALHKIYYSJRK-NSLJXJERSA-N 352.173 4.001 30 1 FIEF CC(=O)N1N=C(c2cc3ccccc3nc2C)C[C@@H]1c1ccc(C#N)cc1 103273609 NPYYQARVPUEKSB-JOCHJYFZSA-N 354.413 4.113 30 1 FIEF CCCN[C@@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350583 QKCYBOPTLVQQKL-NRFANRHFSA-N 368.444 4.053 30 1 FIEF C=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 238734687 VMORCWYWLVLMDG-MGQGXINGSA-N 372.461 4.059 30 1 FIEF C=CC[C@]12C[C@@H](OC)C=C[C@]1(OC)O[C@@H](c1ccc(OC)c(OC)c1)[C@H]2C 238765044 FQVOUBMAFAEGLT-ZDMFQPKKSA-N 374.477 4.291 30 1 FIEF N#CC[C@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333310 CJTGJTRIMNEPQQ-IFMALSPDSA-N 374.371 4.094 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC(F)(F)C[C@@H]2C#N)N1 587720125 MRAUCHREZITUEP-ZYSBLVPFSA-N 373.216 4.277 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)s2)N1 587847625 LUBPRNPCQQLZJN-GLEZIHRCSA-N 351.244 4.145 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)F)n1 587892242 OMASZOHIDRJNGU-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF C=CCc1cc(C(C)C)c(O)c2c1[C@@]1(C)CCC3=C(COC3=O)[C@@H]1CC2=O 1772646093 KYEOUNDREUWYSJ-SBUREZEXSA-N 366.457 4.352 30 1 FIEF COC(=O)C1=CC=C(C(C)C)CCC(C(=O)O)=CCC[C@@]2(C)O[C@H]2CC1 2356475028 MIIQIVJHZBLXCK-GHTZIAJQSA-N 362.466 4.191 30 1 FIEF N#C[C@@]12CC(c3ccoc3)(c3ccoc3)[C@@H](c3ccccc31)c1cccc[n+]12 27180723 GFIYDSRZLLDPAP-GOTSBHOMSA-N 365.412 4.263 30 1 FIEF CC[C@]1(c2cccc(OC(C)=O)c2)O[C@]1(CC)c1cccc(OC(C)=O)c1 29227735 VVZCJGTYBNYPAP-FGZHOGPDSA-N 368.429 4.478 30 1 FIEF CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=N[C@@H]2c1ccccc1Cl 45349884 HNNXCVRPEYMWCI-LJQANCHMSA-N 365.864 4.469 30 1 FIEF CSc1ccc(Oc2cc(/C(=N/O)N3CCC(C)CC3)ccn2)cc1 72181832 IHBTUACSEZAWSB-VZCXRCSSSA-N 357.479 4.464 30 1 FIEF COC[C@H](C)N/C(=N\O)c1ccc(Oc2cc(C)cc(C(C)C)c2)nc1 72184780 NFWYFUULSBPRQW-HNNXBMFYSA-N 357.454 4.066 30 1 FIEF CCN(CC)C(=O)O/N=C/C12c3ccccc3C(C[C@H]1C#N)c1ccccc12 103228167 RDJIXDDNVBTFMW-BJGZOCBISA-N 373.456 4.426 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1NC=O 587914383 DABWJXDSKNMIGW-UHFFFAOYSA-N 369.726 4.215 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C)O2 15211395 XOVKGFGTIXBCHW-MPBGBICISA-N 372.417 4.048 30 1 FIEF biogenic O=c1oc2ccccc2cc1-c1csc(N/N=C\c2ccccc2O)n1 72112065 QOAGGLBIYQGLIO-JMIUGGIZSA-N 363.398 4.068 30 1 FIEF CC(C)(C)CN/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72181268 KQSBDGQBICHNDM-UHFFFAOYSA-N 371.334 4.202 30 1 FIEF N#Cc1ccccc1SCc1nc2c(F)cnc(Br)c2[nH]1 586965462 XUDQPWOQGBRROB-UHFFFAOYSA-N 363.215 4.023 30 1 FIEF CCNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886473 QXRBKTPWAHJOLP-UHFFFAOYSA-N 361.272 4.136 30 1 FIEF CC[C@@H](c1ccc(OC)c(OC)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587925974 DSPJLZWALXJJPM-NSHDSACASA-N 356.813 4.042 30 1 FIEF COc1ccccc1N1C(=O)c2ccccc2N/C1=C\C=C1C=CC(=O)C=C1 13119019 GTWRKTIQTNXRDM-PXLXIMEGSA-N 370.408 4.230 30 3 FIEF CCCCC[C@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO 27646070 WYVHLKMCZZDTOU-MKRPURARSA-N 363.542 4.452 30 1 FIEF Oc1c(F)cc(F)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587134624 RNPBGNGWYWEPJX-UHFFFAOYSA-N 365.208 4.263 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccc(F)c(F)c3[nH]2)c1 587230715 LXZQTINKFSPESF-UHFFFAOYSA-N 361.355 4.387 30 1 FIEF C=C(C)[C@@H](COc1c2ccoc2cc2oc(=O)ccc12)OC(=O)C(C)=CC 2356685812 GHQLCPORHKRFDJ-GOSISDBHSA-N 368.385 4.372 30 1 FIEF COc1cc(OC)c(C2CCN(C)CC2)cc1C(=O)/C=C/c1ccccc1 28871072 OEXDGDFDZJUGBG-MDZDMXLPSA-N 365.473 4.409 30 1 FIEF COc1cncc(-c2ccc3nnc(-c4ccc(/N=C(\C)O)cc4)n3c2)c1 82082683 WJVWXUODYKRCHF-UHFFFAOYSA-N 359.389 4.075 30 1 FIEF COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccccc1)c1ccccc1 169721339 VHFBRGVGYQFUOZ-LWGCSBEDSA-N 370.408 4.330 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cc(C#N)ccn4)cc1)[C@@H](C2)C3=O 587437244 YRRMHGIVUWYRJX-FDDCHVKYSA-N 368.392 4.118 30 1 FIEF CCOC(=O)[C@@H](C#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587500874 AEBHCIBSOWYHPC-VGSWGCGISA-N 369.461 4.018 30 1 FIEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886558 LHNCVLJBLVNQHS-UHFFFAOYSA-N 373.239 4.153 30 1 FIEF COc1ccc(Cl)cc1C#CC=C(Br)Br 587898697 LAKACSREKOCILD-UHFFFAOYSA-N 350.437 4.331 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(F)c1F 587915912 VQIUGEQFFPVQFA-UHFFFAOYSA-N 372.596 4.371 30 1 FIEF C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2(CC[C@@H]1CC[C@@H](CNC)C1)[C@H](N)C=O 2356367630 GIYAHDCKVSHGMU-YHJFWODHSA-N 372.597 4.173 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(O)c(OCC)c1 3905778 KIOFZYOPADJMRA-PMIVHWTLSA-N 371.433 4.162 30 1 FIEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccc(C(F)(F)F)cc1)C2=O 27109464 XZVMBKPHYDEEMM-LSHDLFTRSA-N 355.703 4.171 30 1 FIEF COc1ccc(-c2noc(CCCC[C@@H](S)CCS)n2)cc1OC 28823687 LYYGBOPQMZRYJJ-CYBMUJFWSA-N 368.524 4.085 30 1 FIEF CN(C)OC(=O)/C=C1/CCC[C@@H](/C=C/[C@@H](O)CCCCc2ccccc2)C1 36189815 GROGAXYRPIVKQC-UDPSFZHJSA-N 371.521 4.453 30 1 FIEF C[C@]12CCC(=O)C=C1C=C[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 118933060 PUBMHJJMCXSVQD-PJPXKQQPSA-N 350.458 4.002 30 1 FIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccccc2)cc1OC 169307122 ZQWYEZCMVRPCCR-HNNXBMFYSA-N 372.472 4.034 30 1 FIEF CCCCOc1ccc2c(C#N)cn(-c3ccc(C(=O)O)c(O)c3)c2c1 202398082 UPAACPVGWMXYHG-UHFFFAOYSA-N 350.374 4.085 30 1 FIEF CN1/C(=C\C=N/N=c2/sc3ccccc3n2C)Sc2ccccc21 377848869 ZTFMTWHZZFQOKF-STFSJQGASA-N 352.488 4.210 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1c(F)ccc(C#N)c1N(C)C)CC2=O 587464867 BURGNSWXDUKJHD-SFHVURJKSA-N 368.408 4.128 30 1 FIEF C#CCOc1c(OC)cccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587483677 RPGDOWMUOAGYPK-FQEVSTJZSA-N 366.413 4.072 30 1 FIEF C=CCOc1ccc(OCC=C)n1-c1cc(C)n(Cc2ccccc2F)n1 587944217 ADNDUYGLGUNSRV-UHFFFAOYSA-N 367.424 4.299 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C(N)=O)s1 963199678 CRZVSHWPYVURKW-GHTZIAJQSA-N 373.481 4.059 30 1 FIEF C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(CO)c4)cn23)cc1 82082731 XRXUPNJXHYXCKD-UHFFFAOYSA-N 358.401 4.164 30 1 FIEF COC1=CC(=O)C2=C(C[C@@]3(O2)[C@@H](C)CC[C@H]2C(C)(C)CCC[C@@]23C)C1=O 85931225 VRSIWRODZNLGCQ-ZUMVVWDLSA-N 358.478 4.344 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccc(F)c1 103202883 GGGYXGSLFROMHH-SJZQNLTHSA-N 372.436 4.295 30 1 FIEF CCC/N=c1\c(N/C(O)=N/Cc2ccc(C)cc2)c(O)oc2ccccc12 103654871 IJYIUHPUQNWKAV-PYCFMQQDSA-N 365.433 4.284 30 1 FIEF CCN(CC)[P+](N(C)C[Si](C)(C)C)(N(CC)CC)N(CC)CC 195194621 CUVCOSCPIJBQDT-UHFFFAOYSA-N 363.627 4.499 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H]3O[C@]3(C)[C@@H](OC(C)=O)C[C@H]12 238773997 VAIRPKPEPRJXML-ZWCISYPASA-N 374.477 4.030 30 1 FIEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 255274036 VTHUYJIXSMGYOQ-KVAWTYEWSA-N 372.505 4.409 30 1 FIEF COC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O 535386096 URXBIEAAUGXNIJ-ITGDQCKOSA-N 360.494 4.407 30 1 FIEF in-vitro C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)c(Br)c2[nH]1 587191016 MKLGLSLIBXEQDD-SECBINFHSA-N 360.186 4.476 30 1 FIEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cccc(C#N)c3[nH]2)c1 587242623 XNHDQWNWZUXHAF-UHFFFAOYSA-N 350.378 4.154 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3ccc(Br)c(O)c3[nH]2)cc1 587967436 NKTCCIWZYNULQE-HJWRWDBZSA-N 357.207 4.236 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)[C@H](O)C=C(C)CCC=C(C)CC[C@@H]2O[C@@]21C 2356792059 JGTRECZODWTZSB-MBDNFAEBSA-N 362.510 4.486 30 1 FIEF Clc1ccc(CN/C(=N/C2CCCCC2)N2CCOCC2)cc1Cl 27199379 XYAICPOYISESNY-UHFFFAOYSA-N 370.324 4.104 30 1 FIEF CC1=C(C(=O)Nc2ccccc2C)[C@H](c2ccco2)C2=C(CCCC2=O)N1 35996374 HIWQJAGWEWRIIP-NRFANRHFSA-N 362.429 4.195 30 1 FIEF CC1(C)CCC[C@]2(C)c3coc(C4=C([N+](=O)[O-])C(=O)C=CC4=O)c3CC[C@@H]12 49877659 UUXNLPCCGUNFPH-HRAATJIYSA-N 369.417 4.006 30 1 FIEF Cc1cccc(CSc2nc(-c3cc(F)cc(F)c3)c(C#N)c(=O)[nH]2)c1 103221613 XDULRJZRSJDXBI-UHFFFAOYSA-N 369.396 4.188 30 1 FIEF CC(C)N[C@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350591 XYBAJKBDWQMOSU-OAQYLSRUSA-N 368.444 4.051 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3C[C@H]3C)cc2)cc1 219235538 VLBAYCCPAVGRPA-PNCHPQGNSA-N 361.485 4.188 30 1 FIEF COC(=O)c1cc2[nH]c(-c3coc(C#Cc4ccccc4)c3)nc2cc1OC 586902330 YDIPGCFIEKSVCD-UHFFFAOYSA-N 372.380 4.018 30 1 FIEF O=[N+]([O-])c1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cc1[N+](=O)[O-] 586903988 WWCOONZTUMVJSF-UHFFFAOYSA-N 374.312 4.039 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccccc1OC)CC2=O 587470979 XKUJOQLXZYMUQQ-NRFANRHFSA-N 351.402 4.128 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(C(=O)O)no2)cc1 587906434 FMAJUFPYXBZZAA-UHFFFAOYSA-N 353.761 4.102 30 1 FIEF O=C1C=C(N2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 71294800 FPTDOJWIHSRCJM-UHFFFAOYSA-N 351.833 4.483 30 1 FIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(C)cc1 104116069 JRVTXLGSDFZMIC-GHNGSUTGSA-N 369.469 4.434 30 1 FIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 118933056 RNGDEOLZMRZQRM-IXFYEEPCSA-N 350.458 4.002 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCc3cc(C#N)ccc32)N1 587744430 ZWTYHKRPJLCOGH-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C#Cc2ccccc2)N1 587814972 JKBUEAZCIAFXTE-ORAYPTAESA-N 358.254 4.389 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Nc2ccccc2OC)nc1 587907968 JDSKUTIRAAGOMC-UHFFFAOYSA-N 365.820 4.291 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(N)c(OCc2ccccc2)c1 587909588 VKACWPSZSYZMBY-UHFFFAOYSA-N 364.832 4.305 30 1 FIEF CCCCCCCCCC[C@](C)(O)c1cc(OC)c(C(=O)O)c(=O)o1 2356328297 RPECGQUUQOMBBL-IBGZPJMESA-N 354.443 4.085 30 1 FIEF CC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@H]1Sc1ccc(F)cc1 40861257 VUKCXZFVJUVFFT-TYJLCGHTSA-N 371.437 4.305 30 1 FIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 104118333 JMXIWLSBLWFYRJ-CIJMEZBMSA-N 355.434 4.400 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12CCCc1c[nH]nc12 963202253 INBOAESMVWXKJY-JTHBVZDNSA-N 354.457 4.113 30 1 FIEF COc1cccc(C#N)c1-c1cccc([C@@H](CC(=O)O)c2nccs2)c1 1772623094 YQWDNSSUDJBIMN-MRXNPFEDSA-N 364.426 4.297 30 1 FIEF O=C(O/N=C(\Cn1ccnc1)c1ccc(Cl)cc1Cl)c1ccccc1 1857611886 VYWCNQMJMLVNRA-OQKWZONESA-N 374.227 4.451 30 1 FIEF O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1c(O)c2ccccc2oc1=O 1857772039 PBXFBUNAJZYCJJ-JXMROGBWSA-N 360.287 4.414 30 1 FIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C=CC1=C[C@@H](OCC)OC1=O 2356583839 JVOYXRCLVOMFHZ-GPUAKUCWSA-N 360.494 4.158 30 1 FIEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O 35241812 ZWXWLIRGVCGFJK-WLMSZQSKSA-N 364.441 4.050 30 1 FIEF CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)s1 95896115 BKTUBIUALDLQBV-UFYCRDLUSA-N 365.502 4.130 30 1 FIEF C=C[C@@]1(O)C[C@@]2(CC)c3ccc(O)cc3CC[C@@H]2C[C@@]1(O)c1ccccc1 299861120 KKYYWFSCEGWMIP-OTUUDDROSA-N 364.485 4.201 30 1 FIEF C#CCOc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OC 587526625 YTRJCKQKKXORTE-OAQYLSRUSA-N 362.425 4.293 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C2CC(=O)CC(=O)C2)c1 587905548 ZAURDROYPSDQRN-UHFFFAOYSA-N 352.817 4.154 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2cccnc2n1 587913187 JQFISROLBODECR-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF Cn1c([C@@](O)(c2ccccc2)c2ccc(Cl)cc2)nc2ccc(C#N)cc21 1857603115 VHFCADKLFGVFNN-JOCHJYFZSA-N 373.843 4.383 30 1 FIEF C=NC(=Cc1ccc(OC)cc1)C(=Cc1ccc(OC)c(OC)c1)N=C 2356673554 LYZUVMFGRIUTIB-UHFFFAOYSA-N 350.418 4.496 30 1 FIEF CCCC(=NCCc1ccccc1)C1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O 2356820683 FNKKDPBUDFHWFP-LJQANCHMSA-N 371.477 4.071 30 1 FIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1cc2ccccc2s1 606266 GMUXUWHVJPEIQX-UHFFFAOYSA-N 366.851 4.270 30 1 FIEF CC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@@]2(C)[C@]1(C)O 12480542 UQVKMBXGBQPSIA-BLROVAFISA-N 374.521 4.201 30 1 FIEF CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 33902387 NHIPOYQWSUQCGL-ACXQXYJUSA-N 370.489 4.043 30 1 FIEF biogenic C=CCN1C(=O)[C@]2(O[C@@H](C)CC3=CCC[C@H]32)c2c(Br)cccc21 66147723 RUTZFVNVRSJPBL-BBEJJTJUSA-N 374.278 4.322 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(F)c(Br)c2[nH]1 587191017 MKLGLSLIBXEQDD-VIFPVBQESA-N 360.186 4.476 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)cnc3[nH]2)c1 587231051 QVUDFBOCQDNDPS-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF CC(=O)c1ccc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878458 FPATZOCXOXCAOT-UHFFFAOYSA-N 374.267 4.215 30 1 FIEF Cc1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1 587885530 MXQUTYHDERKPKH-UHFFFAOYSA-N 373.239 4.153 30 1 FIEF Cc1cc2[nH]ccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886910 UYZIPFUHKOYNRR-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COC(=O)C[C@@]1(C/C=C(\C)CCC=C(C)C)C[C@H](OC(C)=O)C=CC1=O 1857565322 ZMNHLFVURGBRBS-OCCCFRKSSA-N 362.466 4.079 30 1 FIEF C/C(NNc1nc(-c2ccccc2F)nc2ccccc12)=C1/C=CC=CC1=O 100492661 MBGOGFZCUDQDEF-CCEZHUSRSA-N 372.403 4.322 30 3 FIEF O=C(Nc1ccc2cc(C(=O)NO)sc2c1)c1ccc2ccccc2c1 29133526 PCQHVKPOXPTMOB-UHFFFAOYSA-N 362.410 4.426 30 1 FIEF N#Cc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2OCc2ccccc2)cc1 29135708 HJHGFKUKJRDKON-UHFFFAOYSA-N 373.368 4.298 30 1 FIEF CC1(C)CC(=O)C2=C(C1)Nc1nc3c(c(N)c1[C@@H]2c1ccncc1)CCCC3 40877233 IJHGVZXPADVHCM-GOSISDBHSA-N 374.488 4.138 30 1 FIEF Cc1ccc(CN(C)c2ncnc3ccc(-c4ccc(C#N)n4C)cc23)o1 66157649 DUROFEJPRDZUGW-UHFFFAOYSA-N 357.417 4.045 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)N(C)CC)cc2)cc1 113410620 MSVIKMOEFYIGIS-SFHVURJKSA-N 364.489 4.077 30 1 FIEF N#Cc1c(F)c(F)c2nc(-c3ccc(C(F)(F)F)cc3)nc(N)c2c1F 299834805 CKJJGLWJXLVCEE-UHFFFAOYSA-N 368.240 4.187 30 1 FIEF CN(C)[C@@H](c1ccc(F)cc1)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587162806 DPZKEXPFZJXYQU-INIZCTEOSA-N 362.330 4.243 30 1 FIEF CC(C)(C)c1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)cc1 587650598 OPNOFUTUFHXPDO-UHFFFAOYSA-N 352.459 4.408 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(N(C)C(=O)C(C)(C)C)c(C)c1 587909649 XVWADQGEUWZBNH-UHFFFAOYSA-N 370.880 4.461 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CSCCO)c(F)c1 587916804 VGCUDOHFTQZJMX-UHFFFAOYSA-N 350.842 4.113 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cc2csc(=N)[nH]2)cc1 587920543 HHSLQYSRBAZEQZ-UHFFFAOYSA-N 354.862 4.208 30 1 FIEF COc1ccc2c(c1)[C@@]1(c3ccccc3SC[C@H]1C#N)N(C(C)C)CC2 962095228 YFFBQGXFEFRINN-VGOFRKELSA-N 364.514 4.451 30 1 FIEF CN1CCc2c(Br)cccc2[C@@]1(c1cccc(C#N)c1)C1CC1 963289092 JHDDLKKPGMBRIO-FQEVSTJZSA-N 367.290 4.462 30 1 FIEF COC(=O)CCCC#CC#CC=CCCC=CC#CC=CBr 2356725231 AJKWGRGZHDCFDT-UHFFFAOYSA-N 359.263 4.141 30 1 FIEF N#Cc1cc2c(cc1C#N)SCCSCCCSCCS2 5822304 MWDZYSHIBZKMKC-UHFFFAOYSA-N 352.575 4.484 30 1 FIEF C=CCN1C(=O)[C@]2(CC(C)=C[C@@H](COc3ccccc3)O2)c2ccccc21 66166972 TYUIURKAGWBLBW-CVDCTZTESA-N 361.441 4.229 30 1 FIEF Cc1ccc(/C(=N/O)N2CCSC2)c(Oc2ccc3ccccc3c2)n1 72101472 PAMKZRUBBWWTLY-QOCHGBHMSA-N 365.458 4.478 30 1 FIEF O=C(CC12C[C@@H]3C[C@H](C1)CC(c1ccc(Br)cc1)(C3)C2)NO 95586017 OODXONPFVQGFEJ-NLKGSNSHSA-N 364.283 4.183 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 101966734 VEPKYAIMGAECAR-PMIVHWTLSA-N 371.433 4.075 30 1 FIEF Cc1cc(C)cc(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(F)ccc32)c1 169312652 IKAVBSWNIOBQNH-UKWGHVSLSA-N 367.376 4.155 30 1 FIEF N#Cc1cccc2nc(COc3ccc(Cl)cc3Br)[nH]c12 586977372 MBRISWSPHUYBFD-UHFFFAOYSA-N 362.614 4.429 30 1 FIEF C[C@H](C#N)c1cccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587187282 FSOKBPDLJVSFPR-SNVBAGLBSA-N 351.207 4.491 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(F)c2[nH]1 587192008 VUPBQHYITHAKLL-VIFPVBQESA-N 360.186 4.476 30 1 FIEF CCCc1c(O)ccc2c1O[C@@]1(CCCC3=C1C[C@@H](CC#N)O3)CC2=O 587466666 AWZLBZMVZGGJRL-ASSNKEHSSA-N 353.418 4.189 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H](C)C#N)(C(F)(F)F)N1 587703913 HNJASHIRHYRMLI-HHURGBBESA-N 365.168 4.040 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CC[C@]21C[C@H]1C(=O)O 587908163 UWPSOZYPTFFUIN-RXVVDRJESA-N 352.817 4.037 30 1 FIEF CCOC(=O)C(F)(F)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587913227 ZNUZNFAHAZSEEZ-UHFFFAOYSA-N 364.775 4.403 30 1 FIEF COc1ccc(Cl)cc1C#Cc1csc(C=O)c1Br 587919202 UXXICGVIFPUKBE-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF O=C[C@@H](Cc1ccccc1)NC(=O)c1ccccc1CCc1ccccc1 13441354 IUSFYNHYZUZLBF-JOCHJYFZSA-N 357.453 4.012 30 1 FIEF CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3N[C@@H]2c2ccccc2)cc1 49802701 MMFKGZDUQXTJEY-OLCUMFGGSA-N 370.456 4.353 30 1 FIEF Nc1nc(-c2cccs2)cn1/N=C/c1cc2ccccc2nc1Cl 299832250 FOIDLQWKFRSJKU-AWQFTUOYSA-N 353.838 4.278 30 1 FIEF O=C(Cc1cc2c3c(cccc3n1)CC2)C(F)(F)C(F)(F)C(F)(F)F 587210339 PEQDLOIXSZXDFT-UHFFFAOYSA-N 365.248 4.278 30 1 FIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(F)c(Cl)c1)[C@@H](C2)C3=O 587422873 GEXAAJRQEJHQGQ-DJJJIMSYSA-N 357.768 4.044 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)n1 587882111 LRDFMPNHKKFBTE-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2csc(NN)n2)cc1 587920315 CZTPAFKTTBUHLL-UHFFFAOYSA-N 355.850 4.158 30 1 FIEF COc1ccc([C@H](C#N)[C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1OC 963101229 QPVFDCAGWKNFKR-ZWCUEREDSA-N 366.436 4.212 30 1 FIEF COc1cc(/C=N\Nc2nc3cccc(C)c3s2)cc(OC)c1OC 1857769025 UOCDPCCLBDYYDK-GRSHGNNSSA-N 357.435 4.077 30 1 FIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O 85918717 KNEPVLLGXUSFJS-AQOAWAETSA-N 358.478 4.058 30 3 FIEF biogenic O=c1ccc2cccc(OC/C(=N\O)c3ccc(-c4ccccc4)cc3)c2[nH]1 28867792 APRFPMYSUDWYDP-LKUDQCMESA-N 370.408 4.452 30 1 FIEF N#Cc1c(-c2ccccc2O)cc(-c2ccccc2Br)[nH]c1=O 45317116 ILENYTDMFCWFJF-UHFFFAOYSA-N 367.202 4.049 30 1 FIEF CCCCCN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72120598 CVKODWBVGLTEHV-INIZCTEOSA-N 368.399 4.383 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@H](F)C#N)CC2=O 587464061 HOMOPMYCOAXMNA-CTNGQTDRSA-N 369.392 4.076 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(F)c1F 587893234 OHAAQMXWVFNSGS-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc2c(N)[nH]nc2nc1-c1ccccc1 587903322 OBQIYGMWWIGQJW-UHFFFAOYSA-N 374.831 4.269 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C[C@@H](C)CC(=O)O)cc1 587904999 GERWNFNCXZAVDV-CQSZACIVSA-N 370.832 4.432 30 1 FIEF CCCn1nc(C(=O)NCCCCCCS)cc1-c1ccc(F)cc1 653698610 KCTOBOWAOBJFHZ-UHFFFAOYSA-N 363.502 4.319 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@@]21c2ccsc2CCN1Cc1cccnc1 962997933 NAVGNMVDJPODNU-FCHUYYIVSA-N 364.514 4.486 30 1 FIEF CCCCCCC=C[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H]1CCC(=O)O1 2356312396 WYNWDLKQENOXRK-XMSQKQJNSA-N 372.461 4.142 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@@H]1C=C[C@@H](O)CCc1ccccc1 2356606404 PBMAXTSZSCARIG-ACRUOGEOSA-N 368.473 4.109 30 1 FIEF COC(=O)[C@@H]1C(=O)C=C(Nc2cc(Cl)c(Cl)cc2Cl)C[C@H]1C 27406800 LHEVCTOCCCWEOA-UOWDBTKRSA-N 362.640 4.341 30 1 FIEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc(O)cc3)no2)c(C)c1C 45259093 SGCOGITUNBCAPZ-UHFFFAOYSA-N 364.401 4.397 30 1 FIEF N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(Cl)c(Cl)c3)n2)cc1 72116353 ZPNAPZNKEUHRCW-QGZVFWFLSA-N 371.227 4.480 30 1 FIEF CN(Cc1ccco1)/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1 72142910 HXSBSUQIGPQKPP-FXBPSFAMSA-N 357.797 4.388 30 1 FIEF C=CCc1cccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12 587145492 ZMCIKXSVVJSRKU-HNNXBMFYSA-N 374.257 4.436 30 1 FIEF COc1cc(/C=C/C(=O)c2coc3cc(C#N)ccc23)cc(OC)c1OC 587278795 LEXCRUKNWCUZHR-FNORWQNLSA-N 363.369 4.226 30 1 FIEF COc1ccc(Cl)cc1C#Cc1nn([C@@H]2CCCCO2)c2ncccc12 587912952 CITCEWCFZVSQJC-IBGZPJMESA-N 367.836 4.192 30 1 FIEF N#Cc1ccc2c(c1)OCC[C@@]21c2ccsc2CCN1Cc1ccco1 962701059 CTDHNLLHIQEZAJ-NRFANRHFSA-N 362.454 4.297 30 1 FIEF Cc1ccc2ncc(C#N)c(N3CCC(Oc4ccc(C)nc4)CC3)c2c1 1772638628 WPUOMORMXSFROV-UHFFFAOYSA-N 358.445 4.166 30 1 FIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1C[C@@]2(C)C(=O)CC=C(C)COC(C)=O 2356519897 SKOAWDUTRYLJOB-ZQONDGBOSA-N 360.494 4.385 30 1 FIEF CC(=O)O[C@]1(O)CC[C@H](C(C)=CCCC(C)(C)C)[C@@H]1[C@H]1C(=O)C=C[C@H]1C 2356653483 KXYCAZLSRVJHGO-XSGQZRFPSA-N 362.510 4.428 30 1 FIEF C/C(=N\O)c1ccc(Sc2ncc([C@@]3(C)COC(C)(C)O3)s2)cc1 13743627 YGLNIMWQHRGCRE-HDZGYNCQSA-N 364.492 4.491 30 1 FIEF N#Cc1ccc(NC(=O)NC2CCN(CC3=CCCCCCC3)CC2)cc1 13974708 UFDXRONLTRWNBO-UHFFFAOYSA-N 366.509 4.425 30 1 FIEF CC(C)[C@H](NC(=O)c1ccccc1C(F)(F)F)C(=O)c1ccc(C#N)cc1 84904606 RFWQIWOJUKZICG-KRWDZBQOSA-N 374.362 4.214 30 1 FIEF COc1ccc(Oc2cc(/C(=N/O)N3[C@H](C)CCC[C@H]3C)ccn2)cc1 101825737 JXEIBXWDBREKAK-ACTSSSRDSA-N 355.438 4.281 30 1 FIEF C=C1CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]2(C)C/C=C/C=C/1C(=O)OC 138937601 LXCZVMFGPWLGIO-PELRNTCFSA-N 356.418 4.286 30 1 FIEF CC(=O)OC[C@@]1(O)C[C@@H](/C(C)=C\CC=C(C)C)C[C@H]1[C@H]1C(=O)C=C[C@H]1C 238751453 YECAYGFCZGTSLB-INOFSXKISA-N 360.494 4.001 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)C(=O)C[C@H]32)C1 253961184 MPXJSJVWSXWSNI-MISQWYJFSA-N 372.505 4.265 30 1 FIEF C#Cc1ccc2c(c1)CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603617 ODGRAZMNCTTWQF-QPPBQGQZSA-N 368.388 4.177 30 1 FIEF N#CC[C@@]1(c2ccsc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587616734 GFHRZASJUYECOP-XLIONFOSSA-N 363.394 4.224 30 1 FIEF CCN(CC)CCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587908249 WVQMTCRLKWXINE-UHFFFAOYSA-N 357.881 4.469 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(C(F)(F)F)c1N 587914060 VGYCNWPZVGQWOH-UHFFFAOYSA-N 370.714 4.258 30 1 FIEF C=CC(=O)N1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(C)cc2)C1 40846956 PBKYTQAWPQYYBI-JFMUQQRKSA-N 357.453 4.368 30 1 FIEF C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)CC=O)C[C@@H](O)C[C@@H]1O 59789376 AOVGFTJYESGAEA-NKLFQLIUSA-N 358.522 4.353 30 1 FIEF in-vitro O=CCN1N=C(c2ccc3ccccc3c2)C[C@@H]1c1cccc([N+](=O)[O-])c1 103167618 BQJWQBQVZOZUAA-OAQYLSRUSA-N 359.385 4.098 30 1 FIEF C[C@H](O)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1 103285578 WQWLEPCFOSTENN-ZDUSSCGKSA-N 364.449 4.180 30 1 FIEF C[C@@H](Cc1ccc(C#Cc2ccc(OC3CCC3)cc2)cc1)NC(=O)C1CC1 113411831 SNYSJBQNYCUFBY-SFHVURJKSA-N 373.496 4.475 30 1 FIEF COc1cc2c3c(c1)O[C@@H]([C@@H](C#N)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587424254 YMXBLQKEDGOMRQ-WTOJCKNJSA-N 374.223 4.425 30 1 FIEF Cc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587885510 MBNIQSCKIMUCID-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF N#Cc1cccc(COc2cccc([C@@H]3NCCc4ccc(O)cc43)c2)c1 963351196 FPZGNYMPJBQARK-QHCPKHFHSA-N 356.425 4.078 30 1 FIEF COc1cc(NCc2cc3cc(Cl)ccc3nc2O)cc(OC)c1C#N 1857548366 QMMJQMZFINBAFK-UHFFFAOYSA-N 369.808 4.095 30 1 FIEF O=C1C=C(N2CCN(Cc3ccccc3)CC2)c2cccc3cccc1c23 1857746743 VOJLSGFLOABWGJ-UHFFFAOYSA-N 354.453 4.195 30 1 FIEF N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1cccc(O)c1 20094672 IZHZMJNWOPGIMO-UHFFFAOYSA-N 358.426 4.072 30 1 FIEF Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(N)=O)cc23)ccc2[nH]ccc12 40917533 MXZMNMJBRPSOOG-GORDUTHDSA-N 373.441 4.200 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1cccc(OC)c1 101714112 PPXPDQOBSVODHT-YMNYDYPGSA-N 361.397 4.277 30 1 FIEF CCCN[C@H](c1ccc(C#N)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169350584 QKCYBOPTLVQQKL-OAQYLSRUSA-N 368.444 4.053 30 1 FIEF Fc1c(Br)cc2[nH]c(C=NOCc3ccccc3)nc2c1F 587190907 UPQAWCDPMIHKSZ-UHFFFAOYSA-N 366.165 4.154 30 1 FIEF C=C(C)COc1c(OC)cccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587400251 MCNYMCGIIULCGN-LJQANCHMSA-N 353.418 4.247 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1S 587897188 WKICPRQXIOIEQF-UHFFFAOYSA-N 364.297 4.301 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)nc1OCC(C)C 587903011 HUFLBOUZKFSHKN-UHFFFAOYSA-N 351.233 4.227 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(C(F)(F)F)c1 587913638 AESFHQWRPCMANR-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@H]12 2356437502 VAIRPKPEPRJXML-JPVHLGFFSA-N 374.477 4.030 30 1 FIEF CC(=O)O[C@@H](CC(C)=CCCC1=CC(=O)OC1)[C@@H]1C(C)=CC(=O)CC1(C)C 2356617435 CLDKIKGBGWQCOG-FPOVZHCZSA-N 374.477 4.079 30 1 FIEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@@]2(CC1=O)[C@]3(C)CCc1ccc(O)cc1 2356676249 QZWWCDOHKKJBOK-CCTQRRSZSA-N 354.490 4.275 30 1 FIEF CCN(CC)CCS/C(=N\O)c1nc(-c2cccc3ccccc23)no1 26282624 SIQPHTVCNYKRND-VZCXRCSSSA-N 370.478 4.101 30 1 FIEF CCOC(=O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)nc(C)cn2c1 29126058 MFXGXPXWPPAHRO-UHFFFAOYSA-N 372.346 4.238 30 1 FIEF CC1=C(C)C(=O)C(=C(/C=C/c2ccccc2)OC(=O)c2ccccc2)C1=O 44069857 DSFJJQXIQGHEFK-BUHFOSPRSA-N 358.393 4.299 30 1 FIEF O=C(CCCCCCc1nc2cc(-c3ccc(F)cc3)ccc2[nH]1)NO 96914754 RANIDFKIPGASGW-UHFFFAOYSA-N 355.413 4.367 30 1 FIEF CCC/N=c1\c(N/C(O)=N/c2cccc(OC)c2)c(O)oc2ccccc12 103654989 VHOXYUBPNAKVFU-FXBPSFAMSA-N 367.405 4.115 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)O[C@H]2CC/C(C)=C\[C@H]2[C@@H]1[C@](C)(O)CC[C@@H]2C(C)C 135724244 BOPVCPDVAKZYBW-VQUWDURGSA-N 364.526 4.255 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccccc2)cc1 169355710 YZLNTXPCAPBKHZ-OPBLOEDTSA-N 362.469 4.099 30 1 FIEF C=CCCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354995 PCWSQVKNUOWRNF-SJBKTWHCSA-N 368.404 4.384 30 1 FIEF C#Cc1ccc(F)cc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569897 SBOLQVORSPPFTL-DENIHFKCSA-N 360.340 4.216 30 1 FIEF C=CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885197 XWIKNPFCSYIOCX-UHFFFAOYSA-N 372.251 4.073 30 1 FIEF CC1=NN(c2ccc(C)cc2)C(=O)[C@@]12C(=O)C=CC[C@H]2c1ccc(C)cc1 653747455 YDAUZNZIPOMVOJ-REWPJTCUSA-N 358.441 4.325 30 1 FIEF CC(C)(O)/N=C(\O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@@H]3CC[C@]12C 95618820 LVMYOUOJYSDZSC-OIQMROCNSA-N 374.525 4.425 30 1 FIEF in-man C=CCOc1cc(/C=C\c2cc(OC)c(OC)c(OC)c2)ccc1OC 103239146 RDQILUDHTGPDNT-FPLPWBNLSA-N 356.418 4.456 30 1 FIEF N#C[C@@H](c1cc(Br)nc(Cl)n1)c1nc2ccccc2s1 169718887 VZAPKENCVMMWSZ-ZETCQYMHSA-N 365.643 4.158 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)Oc1ccc(C#N)cc1)CC2=O 587469911 PYBDWUNIHKQOKD-RCDICMHDSA-N 365.429 4.408 30 1 FIEF CN(C)/C=C1/C(=O)CC(C)(C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514192 VWNPKVBZVYBUDB-ZLKNRPIFSA-N 367.489 4.104 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(C(=O)O)c1 587915830 WXDOXNXQMYMLAQ-UHFFFAOYSA-N 352.720 4.048 30 1 FIEF COc1ccc(Cl)cc1C#Cc1sc(Br)cc1C(=O)O 587918817 KBXPGIXMPJTOQR-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF CC(=O)O[C@@H]1C(C(C)C)=CC=C(C)CCC=C(C)CC[C@@H]2O[C@]2(C)[C@@H]1O 2356471351 UCGNKVNJSKHNBJ-CBPXPLCBSA-N 362.510 4.486 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)C(=O)C(C(C)C)=C(O)C3=O 2356488817 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4.132 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(O)c(C(=O)O)cc2ccccc12 587910156 MAHDANLYJWAJKG-UHFFFAOYSA-N 352.773 4.305 30 1 FIEF CC(=O)OCC(=O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356673434 NHIPOYQWSUQCGL-WAUHAFJUSA-N 370.489 4.043 30 1 FIEF N#C[C@@H](c1cc(Cl)ncn1)c1nc2cc(C(F)(F)F)ccc2s1 1861457 BUPSBGZRGFBBNA-QMMMGPOBSA-N 354.744 4.414 30 1 FIEF N#Cc1ccc(OCc2ccsc2)cc1O[C@H](C(=O)O)c1ccccc1 13558007 AXRWHVQKSIEFTF-IBGZPJMESA-N 365.410 4.403 30 1 FIEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)c(Cl)c2)s1 26828030 HCAAURHAPGKKIC-UHFFFAOYSA-N 365.263 4.078 30 1 FIEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H]2CO)s1 95896114 BKTUBIUALDLQBV-SLFFLAALSA-N 365.502 4.130 30 1 FIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCC)cc1 103543361 NGTIWLURNLUMCN-UQNFDQQLSA-N 355.434 4.457 30 1 FIEF C/N=C1\S/C(=C\c2ccn(-c3ccccc3C(F)(F)F)c2)C(=O)N1C 473157278 VCVXMLXTYQOBDB-CRBDHTPASA-N 365.380 4.028 30 1 FIEF C[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571458 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CC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 84632026 XQMXBKBWSPECTH-OTXUBDGKSA-N 360.538 4.266 30 1 FIEF C=CCN1C(=O)[C@@]2(O[C@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 169354703 RUTZFVNVRSJPBL-UHYGZKCKSA-N 374.278 4.322 30 1 FIEF N#Cc1ncc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)s1 587020863 BWJOCSPOJAYFHH-UHFFFAOYSA-N 373.157 4.339 30 1 FIEF N#Cc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cc1C(F)(F)F 587037433 VOVWPVCFYWWUFD-CQSZACIVSA-N 363.364 4.371 30 1 FIEF COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccccc1C#N)[C@@H](C2)C3=O 587429235 PGQNEORFZYKEOV-GBXCKJPGSA-N 367.404 4.258 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC(C)C)c(C(=O)O)c1 587902284 PQUDOVWMIMRGIH-UHFFFAOYSA-N 358.821 4.481 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(CN2CCCCC2=O)c1 587904362 JQFWMRGXXCJMLB-UHFFFAOYSA-N 353.849 4.261 30 1 FIEF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C#N)cc21 1857609510 BSNPBTKLUOUUMZ-UHFFFAOYSA-N 353.425 4.212 30 1 FIEF CC(=CCC[C@]12CC(=O)O[C@@H]1O2)C[C@H](O)C[C@@H](C)CCCc1ccoc1 2356451577 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CCCCCCCO[C@@H]1CCc2cc([C@H]3CC[C@](N)(CO)C3)ccc2C1 2382230074 UJNQRTNJSSOWCV-YTFSRNRJSA-N 359.554 4.488 30 1 FIEF C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@H]3[C@H](OC(C)=O)[C@@H](C)CN1C 15219710 OSICWVVWEXKSBD-NHOOAETJSA-N 366.505 4.153 30 1 FIEF CC(C)(C)c1cc(/C=N/N=C(\N)c2ccncc2)c(O)c(C(C)(C)C)c1 28568714 LHHOVMBAYVHGGH-ZMOGYAJESA-N 352.482 4.122 30 1 FIEF COc1cc(O)c(C(=O)/C=C/c2ccccc2Br)c(OC)c1 28713581 BYKAEYKAMRZJLD-BQYQJAHWSA-N 363.207 4.068 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118921382 NZUIUYWHFPQZBH-YYJWRCNRSA-N 364.485 4.082 30 1 FIEF COC(=O)C1=C(C(F)(F)F)N=C(C)[C@H](C#N)[C@@H]1c1ccc(F)cc1Cl 169724062 QCOBTAGFAUBYAO-JQWIXIFHSA-N 374.721 4.166 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H]([C@H]4C[C@H]4C4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253632723 BAOTVTWAXDKNIQ-OABJLKCESA-N 364.485 4.082 30 1 FIEF C=CCc1cccc2[nH]c(-c3sc4c(c3C)C(=O)N3CCC=C3N4)nc12 587029162 IVWDNQYQGFZJKY-UHFFFAOYSA-N 362.458 4.441 30 1 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169369909 RMBPSPOHCQUDAH-VJILYDCFSA-N 374.477 4.030 30 1 FIEF C[C@H](NC(=O)OC(C)(C)C)c1[nH]c2ccc(F)c(Cl)c2c1CC=O 587630773 CPVHMLJVBBCCEA-VIFPVBQESA-N 354.809 4.288 30 1 FIEF CCOC(=O)c1c[nH]c2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587906950 ACHJSPRDIQADIE-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc(CN)cs2)cc1 587921182 WPZVLAUOOCGCKF-UHFFFAOYSA-N 354.862 4.331 30 1 FIEF CC/N=C(/c1ccc(C)cc1)c1[nH]c2ccccc2c1CCNC(=O)OC 1857608391 JZGOMINZLMTSNF-ATJXCDBQSA-N 363.461 4.232 30 1 FIEF COc1ccc(/N=N/c2sc(NN=C3CCN(C)CC3)nc2C)cc1 1857637653 QHZAQJFTLRNCKS-XUTLUUPISA-N 358.471 4.369 30 1 FIEF CCCCCCC1=NO[C@@H](c2ccc(OCC)cc2)[C@H]1C(=O)NCCC#N 4213965 QXPBHQZVJQUUNR-PMACEKPBSA-N 371.481 4.129 30 1 FIEF COC(=O)CCCC[C@@H](O)/C=C/C#CCCCCCCCCCC(=O)O 26578783 VHYJVNTYIRSPCP-LSSBLYJVSA-N 366.498 4.236 30 1 FIEF S=C(N/N=C/c1cc2cccc(Cl)c2nc1Cl)NC1CCCC1 72108033 OYGDSPMTCHPRAI-DJKKODMXSA-N 367.305 4.282 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)n2nc(C)cc2C)cc1 72183116 DUICNLMPSPDMSH-PYCFMQQDSA-N 368.462 4.402 30 1 FIEF COc1cc(C(=O)/C=C\Nc2ccc3cc[nH]c3c2)cc(OC)c1OC 84732751 CWDUTXYDGUALFL-CLFYSBASSA-N 352.390 4.002 30 1 FIEF COC1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)C=C1C(C)(C)C 587526107 RNCUIFRXNCPBEZ-HSZRJFAPSA-N 366.457 4.355 30 1 FIEF C#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587559080 VTGMFXSMFQWWEZ-UGKGYDQZSA-N 360.340 4.216 30 1 FIEF C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1Cc1c[nH]c2ccccc12 2356665558 MPDYWBLFKOECFN-CFNVJGFXSA-N 353.506 4.452 30 1 FIEF C=CCN1C(=O)/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)NC1=S 6018103 XHFPXYGSFNZYDA-FOWTUZBSSA-N 372.534 4.231 30 1 FIEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)S1 29486181 GHUKUUKWEDCSEA-OAGJVSPASA-N 371.845 4.130 30 1 FIEF Clc1ccccc1COc1ccccc1/C=N/O[C@@H]1CN2CCC1CC2 95588383 NFBQZQZVUMBDCU-GWJNGDFSSA-N 370.880 4.364 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1O 103866217 ILBRVFZSWLVIQD-PBEQFFAXSA-N 371.433 4.018 30 1 FIEF CN(C)c1nc(SCCc2ccccc2)c(C#N)c2c1COC(C)(C)C2 219489193 LDUFHGSEVHMFOH-UHFFFAOYSA-N 367.518 4.205 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(Cc3ccccc3[C@H]2C#N)N1 587738596 BRTNPWPMRAVWAK-CYXMAGCYSA-N 371.253 4.181 30 1 FIEF COC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2n1C 587907026 BYSPSHOHDZOZQS-UHFFFAOYSA-N 353.805 4.027 30 1 FIEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2ccc(F)cc2)O1 1772629761 IENBDACSGWWOEM-QZTJIDSGSA-N 372.346 4.140 30 1 FIEF C[C@@H](CCCO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356845771 OHFNMJLLKAYZIA-SDOOENQUSA-N 372.549 4.290 30 1 FIEF C=C([C@@H]1C(C)=CC(C)=C[C@@]1(C)c1oc(OC)c(C)c(=O)c1C)[C@H](O)CC 14770919 GTLNAHAZTSIJAN-KGVIQGDOSA-N 358.478 4.372 30 1 FIEF biogenic COc1cccc(-c2c(C#N)c(N)nc(Sc3ccccc3)c2C#N)c1 28567771 RBMHNMLMEAJNES-UHFFFAOYSA-N 358.426 4.234 30 1 FIEF CCCCCCCCCCCCCC(=O)OC[C@]1(CO)CCC(=O)O1 34800372 IJBRVCLEYDEESF-HXUWFJFHSA-N 356.503 4.299 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1ccccn1)C2 100101482 MFGXXKVCRVIYTD-BJLQDIEVSA-N 355.869 4.454 30 1 FIEF N#Cc1cccc(CN[C@H]2CC[C@H](n3cnc4cnc5[nH]ccc5c43)CC2)c1 101537494 OBUGVFGHVVEZAD-HDICACEKSA-N 370.460 4.058 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3c(C#N)cccc32)N1 587742941 VCCWNHDPKKKQPA-NSPYISDASA-N 371.253 4.184 30 1 FIEF N#CCc1ccccc1[C@H]1NC2(CC2)Cc2ccc(Br)cc21 961618158 XOOCLRLKTVBCHV-GOSISDBHSA-N 353.263 4.283 30 1 FIEF CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N 13115593 PKNSWMQXHXFPHY-MFKUBSTISA-N 353.429 4.331 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]3O[C@@]3(C)[C@H](OC(C)=O)C[C@@H]12 238761444 VAIRPKPEPRJXML-PHAGUCLLSA-N 374.477 4.030 30 1 FIEF C=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 238777967 VMORCWYWLVLMDG-BZISDHOZSA-N 372.461 4.059 30 1 FIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 253638581 TULCTYRIZUZHIP-QEUFBQCUSA-N 357.494 4.209 30 1 FIEF CC(=O)OC[C@@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2[C@@H](C)O 299808248 MRJCRGWDVYJGIC-DSTGYDSUSA-N 374.521 4.059 30 1 FIEF Cc1c(-c2nc3cc(C#N)cc(Br)c3[nH]2)cccc1[N+](=O)[O-] 587261160 WVPBIAGAOQMQDV-UHFFFAOYSA-N 357.167 4.081 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C#N)(c3ccc(F)cc3)CC1)O2 587384542 LWIIXRDGQUPBJA-UHFFFAOYSA-N 364.420 4.456 30 1 FIEF CN1CCc2cnn(C)c2[C@@]1(CCCCCCC#N)c1ccccc1F 963954452 KOZNQJSSCJBLOK-OAQYLSRUSA-N 354.473 4.155 30 1 FIEF C=CCOc1ccc([C@@H]2NC(=O)c3c(sc4c3CCCC4)N2)cc1OC 2694700 RAMFBZULTRKHGX-GOSISDBHSA-N 370.474 4.054 30 1 FIEF CCOc1ccc(Oc2nc(C)ccc2/C(=N/O)n2nc(C)cc2C)cc1 72185303 NGXYDYXJJZUQMF-NMWGTECJSA-N 366.421 4.078 30 1 FIEF Cn1cccc1S(=O)(=O)Cc1ccccc1/N=C/c1ccccc1Cl 95552199 APNWIOBEOIAUDD-FYJGNVAPSA-N 372.877 4.403 30 1 FIEF C/C(=N\Nc1nc2ccccc2c(=O)n1Cc1ccccc1)c1ccccc1 103275946 CEDPEJULQUZYDF-KOEQRZSOSA-N 368.440 4.281 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118932996 IIBBPMXKNCZEIK-ZDXPPTKHSA-N 350.458 4.002 30 1 FIEF C[C@]12CCC(=O)C=C1[C@@H]1C[C@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933981 USBAFPHMCLKQER-HERKVZFTSA-N 352.474 4.226 30 1 FIEF CC(C)=CC[C@@H](OC(=O)CC(C)C)c1coc(C2=CC(=O)C=CC2=O)c1 238731219 XLVWQIYAYBPMGT-LJQANCHMSA-N 356.418 4.358 30 1 FIEF C[C@@]1(c2ccc(C#N)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587611208 FTOPQDBUGRZJPY-XLIONFOSSA-N 363.394 4.202 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(CO)c1 587899634 BGBKZYFEFVIFDI-UHFFFAOYSA-N 351.627 4.003 30 1 FIEF CC/C(=C\c1ccc(N(C)C)cc1)C(=O)c1ccc(OC)c(OC)c1OC 29567120 WVJLBYOUOKDHIE-JQIJEIRASA-N 369.461 4.455 30 1 FIEF COc1cc(/C=C\c2nc3cccc(C#N)c3[nH]2)ccc1Br 586977908 VIXLMNPTCGJWEX-VURMDHGXSA-N 354.207 4.376 30 1 FIEF O=CCCC[C@]1(C2CC2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587351977 HZUJNGWPNGWXKE-RBBKRZOGSA-N 368.404 4.408 30 1 FIEF COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccccc1C#N)[C@@H](C2)C3=O 587429237 PGQNEORFZYKEOV-RDPSFJRHSA-N 367.404 4.258 30 1 FIEF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4cccc(C#N)c4)n1)[C@@H](C2)C3=O 587435830 KYQQQGBKXHBHSJ-GAJHUEQPSA-N 368.392 4.118 30 1 FIEF C=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc(OC)c1O 587481756 SBKYICMDHDNTJE-IBGZPJMESA-N 368.429 4.494 30 1 FIEF C#Cc1ccc(F)c([C@@H]2c3ccsc3CCN2Cc2cccn2C)c1 962402051 YWXOBKSIZZJVBS-NRFANRHFSA-N 350.462 4.355 30 1 FIEF CC(=O)OC[C@]1(O)C[C@H](C(C)=CCC=C(C)C)C[C@@H]1[C@H]1C(=O)C=C[C@@H]1C 2356468347 YECAYGFCZGTSLB-IHXMQYCKSA-N 360.494 4.001 30 1 FIEF C=CC[C@@]1(CC=C(C)COC(=O)c2ccccc2)C=C2OCOC2=CC1=O 2356779904 YTVLVXUSEFOCIH-JOCHJYFZSA-N 366.413 4.097 30 1 FIEF N#C[C@H]1C(=N)S[C@H](C(=O)C23CC4CC(CC(C4)C2)C3)[C@H]1c1ccncc1 17478505 HBCHQHCWUGFJKW-JTBHAFOCSA-N 365.502 4.183 30 1 FIEF CC(C)c1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1 26404894 VBVLROPWKZDSIG-UHFFFAOYSA-N 352.843 4.178 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@@H](C)C[C@@H](C)C2)c(OCc2cccc(F)c2)n1 72184611 CDHMKCSQXVZQFY-HOXVWFAJSA-N 371.456 4.222 30 1 FIEF C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@@H](O)[C@H](C(C)=O)[C@@]4(C)CC[C@@]34C[C@]24CC[C@H]1NC 136722702 KTASKRCJBXZGMH-LYYNCVAFSA-N 371.565 4.103 30 1 FIEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3nc(CN4CCCCC4)cs3)cc12 139452716 MBPIPVLDYQCJKR-UHFFFAOYSA-N 374.473 4.092 30 1 FIEF COc1cc(/C=C\C(=O)c2coc3cc(C#N)ccc23)cc(OC)c1OC 587278791 LEXCRUKNWCUZHR-ALCCZGGFSA-N 363.369 4.226 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncccc2c1 587886526 JKUIFYQGDBLPQC-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF COc1cccc(OC)c1/C=N\CCNc1ccnc2cc(Cl)ccc12 1772606536 NEJSOLSVKBXEMJ-XKZIYDEJSA-N 369.852 4.436 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@@H](C)[C@@H](C)O)OC(=O)C=C(C)CO 2356794488 HXWLYLCHHNHLDQ-CBFGRJNTSA-N 354.531 4.262 30 1 FIEF CCCCCCCCCCCCSC[C@@H](O)[C@@H]1OC(O)=C(OC)C1=O 100904997 UGXPATRMJVJXNQ-WBVHZDCISA-N 374.543 4.343 30 1 FIEF C=C1CCCC(C)(C)[C@@H]1CCC(C)=CC(=O)NC(=N)NC(=O)C=C(C)C 2356417627 HINVIOJVCPFUJR-QGZVFWFLSA-N 359.514 4.229 30 1 FIEF C[C@@H](C=Cc1[nH]c2ccccc2c1CCN(C)C)CC(=O)[C@@H]1OC1(C)C 2356689317 FJFWCYBQKGCHBP-BTYIYWSLSA-N 354.494 4.058 30 1 FIEF Cc1ccc(/C(=N/O)n2ccnc2)c(Oc2cc(Cl)ccc2Cl)n1 72182416 LATJTKRBMMEAAG-QNGOZBTKSA-N 363.204 4.370 30 1 FIEF COc1cccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910983 UQHVCZJARVDSBU-FQEVSTJZSA-N 356.466 4.221 30 1 FIEF N#Cc1ccc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)cc1F 587144188 IZNHLMCQZHANEI-UHFFFAOYSA-N 356.229 4.290 30 1 FIEF CC(C)Oc1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cc1Br 587190935 LNVDHDODPJIGKC-UHFFFAOYSA-N 372.222 4.357 30 1 FIEF CNC(=O)c1cccc(-c2cccc(Cc3nc4cccc(C#N)c4[nH]3)c2)c1 587235149 MFCOXFLBJIKUHE-UHFFFAOYSA-N 366.424 4.052 30 1 FIEF C#CCOc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587788976 AZWPQKFQUUNIPJ-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C#Cc2ccccc2)N1 587816303 WFJOTJBGCDHFAI-BFUOFWGJSA-N 358.254 4.389 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1C(=O)O 587914486 GVTJHDDJIGQSFP-UHFFFAOYSA-N 370.710 4.345 30 1 FIEF CC[C@]1(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)CC(=O)c2ccccc2C1 587961287 QXYOFPNBFIMORO-HXUWFJFHSA-N 364.836 4.251 30 1 FIEF COc1cccc2cc3c(nc12)[C@](CCC#N)(c1ccccc1F)NCC3 963061717 XNPSTVTWDXKIOY-QFIPXVFZSA-N 361.420 4.076 30 1 FIEF Cc1cc(/N=C(/Nc2nncs2)NC2CCCCC2)c2ccccc2n1 1842146 BHHCWMPIJGDIHW-UHFFFAOYSA-N 366.494 4.417 30 1 FIEF CC1=C(/C(C)=N/NS(=O)(=O)c2ccc(C)cc2)Sc2ccccc2N1 5616067 WTJKYCKRAZEKJR-XSFVSMFZSA-N 373.503 4.099 30 1 FIEF CCCCCOc1nc2ccccc2cc1[C@H](O)CC#CCCCC(=O)O 28526950 XYAOXOLKBMMGPK-HXUWFJFHSA-N 369.461 4.486 30 1 FIEF N#CCc1ccc(Nc2nccc(Nc3cc(C4CCCC4)n[nH]3)n2)cc1 95920754 VKAOLAKWGBXOCQ-UHFFFAOYSA-N 359.437 4.411 30 1 FIEF in-vitro CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2ccc(C#N)cc2[nH]1 587191122 KXXZEACZAXAEBK-GOSISDBHSA-N 362.433 4.391 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2)N1 587732022 KCZNWTIAYBHISQ-SGTLLEGYSA-N 359.242 4.280 30 1 FIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)n1 587881142 GROBRVKRVRBUON-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccnc(S)n2)cc1 587918737 HAUDLNMKDQFUJJ-UHFFFAOYSA-N 352.846 4.494 30 1 FIEF CC[C@@]1(Cc2nc3cc(C#N)c(C#N)cc3[nH]2)CC(=O)c2ccccc2C1 587959104 CLEWQYAHUHNSRW-QFIPXVFZSA-N 354.413 4.074 30 1 FIEF Cc1ccc(C(=O)/C=C\c2nc3cc(Br)c(C)nc3[nH]2)cc1 587968613 VGCPZPMWAAGLBD-FPLPWBNLSA-N 356.223 4.233 30 1 FIEF CN1C(=O)C[C@H]2CN[C@](CC#N)(c3ccc(C(C)(C)C)cc3)c3cccc1c32 963036671 XVTQTFOGKZDMEF-UPCLLVRISA-N 373.500 4.195 30 1 FIEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3)o2)C[C@@H]1C(C)C 2356593093 WYWXEXOYHJHNAA-PCCBWWKXSA-N 363.505 4.357 30 1 FIEF N#Cc1c(Cl)cccc1OC[C@H](O)CNc1ccc2ccccc2c1 28564732 FREANUGIZFUFBC-QGZVFWFLSA-N 352.821 4.217 30 1 FIEF O=c1ccc2ccc(OC/C(=N\O)c3ccc(-c4ccccc4)cc3)cc2[nH]1 28867762 AWCDXELBGIABHX-YYDJUVGSSA-N 370.408 4.452 30 1 FIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(C)cc3)cc1)C2=O 58576448 PYYRPXRTKZBZLJ-UCQKPKSFSA-N 372.444 4.346 30 1 FIEF CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(C2CCCCC2)C1=O 95572164 ILOVBELTENVDNL-LYQBTNCESA-N 373.522 4.484 30 1 FIEF C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2O)cc(OC)c1O 98084875 JHZHFQPOLQIURR-OQHXTRMZSA-N 354.402 4.388 30 1 FIEF C/C(=N\N=C(\N)N/N=C(\C)c1ccc(Cl)cc1)c1ccc(Cl)cc1 208655334 GLFSMMYTJLWMBO-XHQRYOPUSA-N 362.264 4.046 30 1 FIEF C#CC[S@](=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1 299807304 WBFVEAIDIZELDZ-AYQXQYMQSA-N 358.547 4.269 30 1 FIEF COc1cc(/C=C\c2nc3ccc(C#N)cc3[nH]2)ccc1Br 586975479 CVPVFDGYWSPHMO-DAXSKMNVSA-N 354.207 4.376 30 1 FIEF C=CCOC(=O)NC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3 587511570 LTDALGYFLMACEJ-UHFFFAOYSA-N 369.461 4.124 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)C(F)F)ccc1C 587914504 BTCORIYVQNULKW-UHFFFAOYSA-N 370.804 4.053 30 1 FIEF C[C@H]1CC(C)(C)NC(=S)N1CC/C(O)=N/c1nc2ccccc2s1 3654833 VVFFOQIKOWUJRZ-NSHDSACASA-N 362.524 4.022 30 1 FIEF Cc1cccc(NC(=O)[C@H](C)SC2=CC(=O)c3ccccc3C2=O)c1 28461815 TYSVEOKOSUKSPD-ZDUSSCGKSA-N 351.427 4.018 30 1 FIEF CCCOC[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 169367107 VCWLZTPQSJYZJH-GVOYEUFWSA-N 374.521 4.338 30 1 FIEF C=CC[C@@]1(C)C(=O)Cc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586989534 ASWMIIUAEQIVRX-QHCPKHFHSA-N 355.393 4.111 30 1 FIEF Cc1cc(C#N)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587728762 BHFPYTOZCYWVQC-ADLMAVQZSA-N 359.242 4.392 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)c(OCCN)c(Cl)c1 587903384 DUUGJUHJHQMPRG-UHFFFAOYSA-N 370.663 4.393 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(CNC(=O)OC(C)(C)C)c1 587907693 FKJZHDWANWFPRT-UHFFFAOYSA-N 372.852 4.168 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(=O)c(CN=O)coc2c1 587908278 XNAVGIVNRIKCGJ-UHFFFAOYSA-N 353.761 4.121 30 1 FIEF COC(=O)c1cc(Cl)c(F)cc1C#Cc1cc(Cl)ccc1OC 587914658 AWTTUNJUMWSIQV-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)/C=C/c3ccco3)[C@H](C)[C@H]21 1772656636 MVTSDHIYWUJXDM-JWIATCSRSA-N 370.445 4.149 30 1 FIEF CSc1c(C(=O)c2ccc(C(C)=O)cc2)c(N)c2ccccc2c1C#N 1857642901 DGXZFMXUKYMQFG-UHFFFAOYSA-N 360.438 4.449 30 1 FIEF C=C1CC[C@H](C)[C@](C)(CCc2ccoc2)CC=C[C@@H]2C=NN[C@@]12C(=O)OC 2356511541 KYFFDWMRQAXSTR-NHRGSCSFSA-N 370.493 4.268 30 1 FIEF Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(C#N)cc1 45388754 NGXQUUIQUUBRHV-UHFFFAOYSA-N 351.793 4.452 30 1 FIEF CCOC(=O)c1n[nH]c(-c2cccc(Cl)c2)c1C#Cc1ccccc1 84615689 HHKUJZBGUXKPAO-UHFFFAOYSA-N 350.805 4.307 30 1 FIEF CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)c2O)O1 95591131 OEPNEEPBUNSMSS-WEVVVXLNSA-N 351.358 4.381 30 1 FIEF N#Cc1ccc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2c1 586961147 SCPMYWBIHQAHJJ-HHHXNRCGSA-N 371.465 4.473 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1c(C)c(C#N)n3ccccc13)CC2=O 587489241 SZGZTZBIKHWDGT-FQEVSTJZSA-N 360.413 4.484 30 1 FIEF N#CC[C@@]1(C2CC(F)(F)C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554936 JXCORBISOQUBQI-UZLBHIALSA-N 371.339 4.052 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)s2)N1 587848917 PVUFZJNVHOEJNP-XXFAHNHDSA-N 365.271 4.319 30 1 FIEF CCN(CC)C(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1C=O 587903906 USPGLQSFLKBXHG-UHFFFAOYSA-N 369.848 4.043 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CN=[N+]=[N-])c(F)c1 587916463 MLHYEPSKJDKEQF-UHFFFAOYSA-N 358.760 4.136 30 1 FIEF CC[C@H](C)[C@@H]1C(C(=O)Nc2ccccc2C)=C(C)NC2=C1C(=O)CCC2 1857549396 XXHAOEBDJOPGRH-ORAYPTAESA-N 352.478 4.480 30 1 FIEF CCC=CC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)O)OC(C)=O 2356415329 HMYYVQFIFIZSLH-XUVXKRRUSA-N 374.477 4.403 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO 2356806505 VUKPNDVBRSXSFD-MKNHVETJSA-N 352.515 4.471 30 1 FIEF COc1ccc(/C=C/C(/C=C/c2ccc(OC)c(OC)c2)=NO)cc1OC 45354777 OCGXPSRUNAQHAJ-NXZHAISVSA-N 369.417 4.278 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@@H]2O[C@@H]1[C@@H]1CNC[C@@H]21 169331885 IVAYIQFBTMAVPQ-AUYODBEBSA-N 367.533 4.063 30 1 FIEF O=C(O)c1ccc(-c2ccc(/C=N/N[C@H]3Nc4ccccc4S3)o2)cc1 299832562 JUQFTXVPYGHURT-YBCYLVPRSA-N 365.414 4.070 30 1 FIEF COC(=O)Nc1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587243331 JWIMOOLXTGTEIS-UHFFFAOYSA-N 371.194 4.042 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C[C@@H](C)C#N)(c1cccnc1)CC2=O 587491517 UIZDPYKILHBQLC-SPLOXXLWSA-N 350.418 4.150 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)cc1F 587893601 YXRFQHACRSWYQS-UHFFFAOYSA-N 364.247 4.460 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(O[C@H](C)C(=O)O)c(C)c1 587903867 RZELBAFLAPZQSY-CQSZACIVSA-N 358.821 4.217 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C(F)(F)F)cc1N 587914062 VIHKSJYNNGVVKB-UHFFFAOYSA-N 370.714 4.258 30 1 FIEF COc1ccc2c(c1)CCC=C2Cc1nc2cc(Cl)nc(C#N)c2[nH]1 587935881 VWTUOWZYOUBGHA-UHFFFAOYSA-N 350.809 4.064 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(C(=O)O)o1 963187609 IUSOENHBBBZBJV-GHTZIAJQSA-N 358.397 4.190 30 1 FIEF CCC(NC(=O)Nc1ccc(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574892 QMYWFKYERVSHMB-UHFFFAOYSA-N 368.199 4.499 30 1 FIEF biogenic CC(C)Oc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1 113409663 DZUHBPZZHIYHPD-GOSISDBHSA-N 361.485 4.331 30 1 FIEF CC(=O)OC[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2[C@@H](C)O 299808249 MRJCRGWDVYJGIC-GSXIVVKBSA-N 374.521 4.059 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H]2[C@@H](C#N)C2(C)C)N1 587730611 GKLLBMGDWDVJPF-UVNSXBNWSA-N 351.263 4.133 30 1 FIEF CC(=O)O/N=C/[C@@H]1C(C)=NN(c2ccccc2)[C@@H]1Sc1ccc(C)cc1 40392180 PHCBVLICQLPVEQ-JJTSJLALSA-N 367.474 4.474 30 1 FIEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CCO)NC(C)=O 43422605 YYZFFDMQIXGZGN-RJCGUJTNSA-N 355.563 4.492 30 1 FIEF CCC[C@H](C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45285447 QBNHATHKLISCCY-ZDUSSCGKSA-N 358.434 4.273 30 1 FIEF Fc1ccc(CO/N=C2/CNCC[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 66113977 VJIMIMVFGMCBSC-ATAOFQGQSA-N 366.358 4.494 30 1 FIEF C[C@]12CCC(=O)C=C1C=C[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 118933067 PUBMHJJMCXSVQD-PWMNKVPJSA-N 350.458 4.002 30 1 FIEF CC(C)CN1c2ccc(/C=C/C(=O)NO)cc2N[C@@H]1CCc1ccccc1 169684673 LNJOLZZYVQPVEC-BGVYSJOJSA-N 365.477 4.052 30 1 FIEF CCO[C@@H]1C[C@@]2(CC[C@@]3(O2)C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]23C)CO1 238786450 YBRFRBTUTKONGW-OOOLTRJPSA-N 362.510 4.419 30 1 FIEF N#Cc1ccc2c(C(=O)c3ccc(I)cc3)coc2c1 587278255 LKVAPQBDXJGOOS-UHFFFAOYSA-N 373.149 4.140 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])cc(C)c(F)c1[N+](=O)[O-] 587914617 FEVXOUBXCXJBAJ-UHFFFAOYSA-N 364.716 4.012 30 1 FIEF N/C(=N/C(=O)c1c(Cl)cccc1Cl)NCCCCc1ccccc1 26939948 JWJQGUNULCBYAL-UHFFFAOYSA-N 364.276 4.061 30 1 FIEF C=C(C)[C@@H]1C[C@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C3O 101631181 TZUMPSGMPXZTHQ-WPMQCUFDSA-N 358.478 4.200 30 1 FIEF C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C(=O)OC)c(o3)C1)OC2=O 141439493 MBPPADJEJHCJGU-FVCQUJQRSA-N 356.418 4.240 30 1 FIEF C#Cc1ccc(F)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587729097 UWLQSJNDKSPGRK-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF CCOC(=O)c1[nH]c2ccccc2c1C#Cc1cc(Cl)ccc1OC 587911113 IXIIEIFUUQFDGG-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF CCCCCCCCCCCCCCCC(=O)[C@H]1C(=O)O[C@@H](CO)C1=O 100381663 CPQQKPHTOQWKMF-RBUKOAKNSA-N 368.514 4.140 30 1 FIEF N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccnc2)c1 169717991 CIBHDCLUMSTNJH-YLJYHZDGSA-N 374.469 4.122 30 1 FIEF N#Cc1cc(F)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-] 587501348 BLZFFYYSLWFFQV-LJQANCHMSA-N 366.348 4.191 30 1 FIEF C#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587558397 RQZBZFCTPACWDA-SIKLNZKXSA-N 360.340 4.216 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(C#N)ccc2F)N1 587721975 XHCOUSWUVRXRIS-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF C=C1[C@H](O)C[C@@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)OC)O2 2356526695 HBHMNYYMHINETF-RYFZRTLDSA-N 350.499 4.011 30 1 FIEF C=C1[C@H]2C[C@H](OC(=O)C=CC=C[C@@H]3O[C@@H]3C)[C@@]1(C)[C@]1(C)CCC(C)=C[C@@H]1O2 2356638259 XGEYKPJYISPKED-ZRTLTGBQSA-N 370.489 4.278 30 1 FIEF O=C(O)c1ccc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc1 2382237466 DURLXRLEKXYNIA-CIAFOILYSA-N 353.809 4.117 30 1 FIEF O=C(CCCCCCN(c1ccccn1)c1cc2ccccc2cn1)NO 68244723 FTDWUSJBYXAFEJ-UHFFFAOYSA-N 364.449 4.224 30 1 FIEF COc1cccc(/C=C/C(=O)c2cccc(I)c2)c1 84654926 FCQZTAGQPHTRJK-CMDGGOBGSA-N 364.182 4.196 30 1 FIEF CC1=C2C[C@H]3C[C@H](CO)[C@@H](C)[C@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 85549682 QZWWCDOHKKJBOK-VEDZURPNSA-N 354.490 4.275 30 1 FIEF biogenic,in-vitro O=c1c2ccccc2nc(N/N=C\c2ccc(Cl)cc2)n1-c1ccccc1 101079460 NIGOYNDAWKIPBD-UCQKPKSFSA-N 374.831 4.485 30 1 FIEF C[C@@H]([C@H]1CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]21C=O)N(C)C 255257266 OYLWPOLNGAYAOO-HYVCAIAMSA-N 355.522 4.040 30 1 FIEF C#C[C@@H]1CCC[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587347921 BOKFLQWQTDYMRR-ZFGLAFRWSA-N 350.389 4.452 30 1 FIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587877586 CCWMCXUVJTZJLB-UHFFFAOYSA-N 362.256 4.026 30 1 FIEF Cc1cccnc1Nc1nc(-c2cccc(C#N)c2)c(-n2ccnc2)s1 95556211 CPRZIJNONQTTAX-UHFFFAOYSA-N 358.430 4.315 30 1 FIEF Cc1c(C#N)ccc2c1[C@@H]1CCCN(C(=O)c3ccc4c(c3)N=CC4)[C@@H]1C2 100621350 DJICHJDLWZCGRB-TZIWHRDSSA-N 355.441 4.070 30 1 FIEF CC(=O)O[C@H](C/C(C)=C/CCC1=CC(=O)OC1)[C@H]1C(C)=CC(=O)CC1(C)C 238765486 CLDKIKGBGWQCOG-WSCZMZELSA-N 374.477 4.079 30 1 FIEF C=CCc1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587147836 BYJCVQZJQOBKIB-HNNXBMFYSA-N 367.399 4.086 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC(C)(C)C[C@H]2C=O)N1 587824505 XEENDIHWCVTXJT-YNKQFZHNSA-N 368.290 4.343 30 1 FIEF COC(=O)C1(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CCC1 587905686 DTTNXTZUVXBPRA-UHFFFAOYSA-N 354.833 4.343 30 1 FIEF CC(=O)N1c2ccc(C#N)cc2[C@H](Nc2ncccc2F)[C@@H](C)[C@@H]1C1CC1 1772589385 KIKDJZBVMDFCAE-TVNIXMEMSA-N 364.424 4.027 30 1 FIEF CC[C@H](C)C(=O)c1c(O)cc(OC)c2c1O[C@@]1(C)[C@@H]2C[C@H](C(C)C)[C@H]1C=O 1857634733 NVHUFDVIPIDTDR-ILKPYQFJSA-N 374.477 4.355 30 1 FIEF CC(=O)OC[C@]1(O)CC[C@H](C(C)=CCC=C(C)C)[C@@H]1[C@@H]1C(=O)C=C[C@@H]1C 2356540187 OXJCRLPBDYVRRB-ADZZIANESA-N 360.494 4.001 30 1 FIEF CC1(C)CC(=O)C(c2nc3cc(C(=O)c4ccccc4)ccc3[nH]2)=C(O)C1 13065940 VUIKOOXEHHXOMT-UHFFFAOYSA-N 360.413 4.452 30 1 FIEF N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCO3 13813005 AVKRWJGYHFZIQI-UHFFFAOYSA-N 368.190 4.341 30 1 FIEF O=C1/C(=C/c2c(-c3ccccn3)[nH]c3ccccc23)Oc2cc(O)cc(O)c21 49116156 HGJGUYNOVGVHDX-ODLFYWEKSA-N 370.364 4.257 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc(O)cc2O)cc2c1OC(C)(C)C=C2 238755332 HFMJFUGELXFANI-QPJJXVBHSA-N 352.386 4.187 30 1 FIEF C#Cc1ccc2c(c1)CC[C@@]21N[C@H](C)Cc2cc(Br)c(F)cc21 587816698 BQDGYATVQHXBRA-MPBGBICISA-N 370.265 4.294 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ncc(C=O)c2C)cc1 587906743 QWOYNYIZJGKCKP-UHFFFAOYSA-N 350.805 4.055 30 1 FIEF Cc1ccccc1NC(=O)CN1C(=O)/C(=N\c2ccccc2)c2ccccc21 1911582447 LRBBPOPXXQTQLR-GYHWCHFESA-N 369.424 4.101 30 1 FIEF CCC(=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 118933139 QTTRZHGPGKRAFB-INOWIUKOSA-N 370.533 4.497 30 1 FIEF CC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(C(C)C)C=C3C(=O)C[C@H]21 2356330523 SKCNBQAOEARCNB-KHSAKVFQSA-N 362.510 4.059 30 1 FIEF CC(=C[C@H](O)CC(C)=CCC[C@@H]1C(=O)O[C@H]2O[C@@H]12)CC=Cc1ccoc1 2356785508 AHNQRAOZQXCTKG-VNYTWHDVSA-N 358.434 4.005 30 1 FIEF Cc1cc(Br)ccc1/N=N/[C@H]1C(=O)ON=C1c1ccccc1 73258480 MOCJTSKVZMZMJA-AMGRQBIBSA-N 358.195 4.171 30 1 FIEF Brc1cc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2cn1 586902463 ZWLPHHQKJWVRQK-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Br)c1F 587914955 GJMXQFSLIHHGEM-UHFFFAOYSA-N 354.606 4.232 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C2CC(=O)CC(=O)C2)cc1 587906728 PXYMGCFTRNQWII-UHFFFAOYSA-N 352.817 4.154 30 1 FIEF C[C@@H](Cc1ccc(C#Cc2ccc(OC(F)F)cc2)cc1)NC(=O)C1CC1 169706156 QXORBHNUCFBNGW-HNNXBMFYSA-N 369.411 4.145 30 1 FIEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(O)c(OC)c1 103543898 IRZWWZQNEOFVKY-MKSIGINJSA-N 371.433 4.162 30 1 FIEF CC(=O)O[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 152863728 JIYCHSGWJICLGK-XVAGRUKYSA-N 372.505 4.265 30 1 FIEF CCOc1cc(Cl)c(Cl)c(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)c1O 299823314 UOUNOYWIBROXIZ-FBCYGCLPSA-N 366.204 4.018 30 1 FIEF COc1ccc(OC)c(/C=N/NC(=S)Nc2cccc3ccccc23)c1 1857768868 BHGIGPPVAHOHRB-FYJGNVAPSA-N 365.458 4.178 30 1 FIEF COCC(=CC(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356392850 RBRBCQOZLYVCRZ-ZNLUXHQJSA-N 362.510 4.490 30 1 FIEF O=C(C=C[C@@H]1CCC=C[C@@H]1CO)CCc1ccc(O)c(OC2CCCC2)c1 2356681896 KCKUEEAWIALEGN-RBUKOAKNSA-N 370.489 4.346 30 1 FIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=C[C@@H](OC)OC1=O 13919889 OREKSZUASHFFQA-ZUKOONMSSA-N 362.466 4.086 30 1 FIEF biogenic,in-vitro O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1cccc2cc[nH]c12 28355878 DYHTVWQYVGLCFO-UHFFFAOYSA-N 369.229 4.168 30 1 FIEF CCOc1cccc(OCC)c1C(=O)/C=C/c1c(OC)cccc1OC 29052559 QIPSEHJFODSFMH-BUHFOSPRSA-N 356.418 4.397 30 1 FIEF COc1ccc([C@H](ON=C2C[C@@H]3CC[C@@H](C2)N3C)c2ccccc2)cc1 169341505 WCBYJNYVHXSNKV-JAXLGGSGSA-N 350.462 4.414 30 1 FIEF COc1cc2c3c(c1)O[C@](C[C@@H](C)C#N)(c1ccccc1F)[C@@H](C2)C3=O 587428171 XPBRDCAPWVXKQV-PTPDTQQLSA-N 351.377 4.027 30 1 FIEF COc1cc2c3c(c1)O[C@@](c1cccc(F)c1)([C@H](C)CC#N)[C@@H](C2)C3=O 587429486 VBTAGEPMDBFDOL-LGZJRCCHSA-N 351.377 4.027 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)c(N)c(C(F)(F)F)c1 587914133 ZQSZYCFYXDQAGR-UHFFFAOYSA-N 350.727 4.221 30 1 FIEF COc1cc(NCc2cc3cc(C(F)(F)F)ccc3nc2O)ccc1C#N 1857575863 FJTQXYUFLWOBDV-UHFFFAOYSA-N 373.334 4.452 30 1 FIEF CC(=O)OC[C@]1(O)C[C@H](C(C)=CCC=C(C)C)C[C@@H]1[C@@H]1C(=O)C=C[C@@H]1C 2356468348 YECAYGFCZGTSLB-JTYVBTRNSA-N 360.494 4.001 30 1 FIEF C=C1CC=C[C@](C)(O)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)OC[C@H]12 2356473405 DYEIOHMDQRHGAS-RQGSJKACSA-N 362.510 4.176 30 1 FIEF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)CC[C@H]2O[C@@]2(C)CCCC1(C)C 2356600633 RXOWAMFDTROMMX-QINHECLXSA-N 350.455 4.023 30 1 FIEF N#C/N=C1/SCCN1Cc1ccc(-c2ccc(Br)cc2)o1 2382251299 QBFDSWNEOHCEIR-OBGWFSINSA-N 362.252 4.095 30 1 FIEF CC(=O)O[C@H]1C[C@H]2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@@H]2CC[C@H](C(C)=O)[C@@]12C 152862813 LRZCSJKAWUOULE-HPTKSSEUSA-N 372.505 4.265 30 1 FIEF CC[C@@H](C)c1ccc2[nH]c(C[C@H](O)CC#N)c(C(=O)OC(C)(C)C)c2c1 587640528 AUQYUKGZWRSEIW-UKRRQHHQSA-N 356.466 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(Br)c1OC 587900183 NDKLETVFSMBVLL-UHFFFAOYSA-N 366.642 4.102 30 1 FIEF N#Cc1ccc2ccc3c(c2c1)C[C@@H](N)[C@H](c1cc(F)c(F)cc1F)O3 1772598087 SVNYWTMKYBTEHJ-QUCCMNQESA-N 354.331 4.132 30 1 FIEF CC(=O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@](C)(O)C[C@]12C 2356359575 NVFLFMSIUUPFBG-NODLQABXSA-N 358.522 4.330 30 1 FIEF C=CCc1ccc(Oc2cc([C@@H](O)C=C)cc(OC)c2OC)c(OC)c1 2382244820 UIPNINZZVZYGDD-INIZCTEOSA-N 356.418 4.453 30 1 FIEF CC[C@@H](CCc1ccc(O)c(OC)c1)/N=C(\S)NCCc1ccccc1 13489530 VKMJIWMHUWZKNO-SFHVURJKSA-N 372.534 4.230 30 1 FIEF COc1ccccc1NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574331 QLMXURUEMQVFMI-UHFFFAOYSA-N 369.183 4.307 30 1 FIEF biogenic CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCCNC4)no2)cc1C#N 139937092 XXKZHGJIUKLTML-UHFFFAOYSA-N 374.444 4.098 30 1 FIEF Cc1ccc(SCc2n[nH]c3c2[C@H](c2ccco2)[C@@H](C#N)C(=N)O3)cc1 169691040 HMJFQCPCLBRTPO-CJNGLKHVSA-N 364.430 4.245 30 1 FIEF Cc1cc(-c2n[nH]c3c2[C@@H](c2ccsc2)[C@@H](C#N)C(=N)O3)c(C)s1 169691055 XENHWTUOYMECEJ-OLZOCXBDSA-N 354.460 4.458 30 1 FIEF N#Cc1cccc(Oc2c(C3CCC3)ccc(-c3cnc(N)cn3)c2F)n1 224562102 YALFORRYIZYDIY-UHFFFAOYSA-N 361.380 4.191 30 1 FIEF Cc1cc(Cl)ccc1C#Cc1nc2c(C)c(Br)cnc2[nH]1 587067123 ONUALAOCWQKNHD-UHFFFAOYSA-N 360.642 4.390 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)nc1Cl 587902733 OGNBHDOYMXUJIQ-UHFFFAOYSA-N 373.033 4.265 30 1 FIEF CC[C@@H](C#N)[C@]1(c2ccncc2)c2ccsc2CCN1Cc1cccnc1 962999329 QOCPAZXZEGYTRG-AVRDEDQJSA-N 374.513 4.390 30 1 FIEF C#CCN[C@@H]1CCc2c(NCc3cccc(Br)c3)cccc21 1857599522 QCCDRURSVOXTMU-LJQANCHMSA-N 355.279 4.271 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1cccc(Cl)c1 28870970 ISOGYNKLRORBMF-LJQANCHMSA-N 353.805 4.106 30 1 FIEF CSc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCO)C2=O)cc1 28871078 VCTDAHYQLWESPJ-CJGMICOPSA-N 370.499 4.005 30 1 FIEF Cc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1 29049042 NAGXVJRLCHGXFS-UHFFFAOYSA-N 363.804 4.327 30 1 FIEF O/N=C(/c1ccc(Oc2cccc3c2CCCC3)nc1)N1CCCCC1 72185127 FOGGVIFEENZPMA-LNVKXUELSA-N 351.450 4.374 30 1 FIEF COc1ccc(/C=C/C(=O)/C=C/c2nc3cc(Cl)ccc3n2C)cc1O 73158855 IESPXBWHEVFFRR-HCUSPQTFSA-N 368.820 4.237 30 1 FIEF CC(C)[C@@H](c1nc2cccc(C#N)c2[nH]1)N(C)C(=O)OCc1ccccc1 587198471 FQVDDPISYYIMTR-IBGZPJMESA-N 362.433 4.400 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(C2CC2)N1 587815779 QDLKXGVCCQMJET-APPDUMDISA-N 354.263 4.097 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)c(OC(F)(F)F)c1 587915486 VYAVOBCVZQCTKW-UHFFFAOYSA-N 370.710 4.165 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(C(=O)NC(C)(C)C)c1 587916080 BWXLVNWODWQNOL-UHFFFAOYSA-N 359.828 4.416 30 1 FIEF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)CC[C@@H]2O[C@@]2(C)CCCC1(C)C 2356600635 RXOWAMFDTROMMX-YRNRMSPPSA-N 350.455 4.023 30 1 FIEF C=C(C)[C@@H]1C=C[C@H](C)C(=O)[C@@H]2C[C@H](C)[C@H](OC(C)=O)C2=C[C@H](C)C(=O)C1 2356767252 XSEUJTRCOWEKGS-SBJOBUPZSA-N 358.478 4.063 30 1 FIEF C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@@H](C)CC)=C3O 14514798 TZUMPSGMPXZTHQ-OBUPJUAISA-N 358.478 4.200 30 1 FIEF biogenic Cc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1F 587120550 OOZBTRZLYZXBOM-UHFFFAOYSA-N 352.213 4.438 30 1 FIEF N#Cc1cccc2nc(/C=C\c3cccc(I)c3)[nH]c12 587183822 IWCVFVQXYAWNQC-FPLPWBNLSA-N 371.181 4.210 30 1 FIEF CN(C)c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(F)c1C#N 587503242 FYCCMTOWHVVFOW-HXUWFJFHSA-N 364.420 4.349 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2[C@@H](O)CO[C@H]2C=CC#Cc2ccccc2)cc1 1857623140 YZLNTXPCAPBKHZ-RJGXRXQPSA-N 362.469 4.099 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C=O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CCC(C)=CCO 2356486171 HYYRFYLAIKNXSR-ITBHCLRTSA-N 362.510 4.225 30 1 FIEF CCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(C)cc2)=N1 19332455 FDBPFNJGHVWGRJ-UHFFFAOYSA-N 357.546 4.086 30 1 FIEF Cc1c[nH]c2c1[C@]13C[C@H]1CN(C(=O)c1cc4ccccc4s1)C3=CC2=O 27655763 RBAJRMLXXXPWJM-YEJXKQKISA-N 360.438 4.032 30 1 FIEF CCCCCCCC/C=C/C/C=C/CCCCC(=O)N[C@H](CO)C(=O)O 42808401 BVQUNEXLCHZSHB-URGHLWBSSA-N 367.530 4.362 30 1 FIEF O=C1Oc2ccc(-c3ccccc3)cc2C(=O)/C1=N/Nc1ccc(F)cc1 72177640 GCFPCULIAXVVJL-CLCOLTQESA-N 360.344 4.063 30 1 FIEF N#C[C@@H](c1ccnc(NCc2ccccc2)n1)c1nc2ccccc2s1 136340907 JBOHGFWMTSRPMY-HNNXBMFYSA-N 357.442 4.354 30 1 FIEF CC(=O)O[C@@H]1/C(C(C)C)=C/C=C(/C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1O 169290553 UCGNKVNJSKHNBJ-QRRNPSFUSA-N 362.510 4.486 30 1 FIEF CCCCCCCC[C@H]1[C@@H]2Cc3c(O)cc(C(=O)O)c4c3[C@@H]2[C@@H]1C(=O)C4 169646387 BVFQMUASGNWWME-BKOMJCAWSA-N 356.462 4.468 30 1 FIEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccccn2)c1 169718002 UXTBQSYWBXEGNG-OXJNMPFZSA-N 374.469 4.122 30 1 FIEF N#Cc1cccc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c12 586959731 LUAGNGZTSTZCCM-MHZLTWQESA-N 371.465 4.473 30 1 FIEF COC1(OC)CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]2CC[C@@]2(C)[C@@H](C(C)=O)CC[C@@H]12 2356786580 AXWFOQMABDNGAW-ZWZXKMJASA-N 374.521 4.323 30 1 FIEF CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](C(C)=O)CC[C@@H]4[C@H]3C[C@H]3O[C@@]32C1 254096037 JRCRFBRVIWOWLF-ZLJUFADTSA-N 374.521 4.297 30 3 FIEF N#Cc1cc(Br)c2[nH]c(CSc3ccccc3C#N)nc2c1 586964888 NPSDWQWPALEIDY-UHFFFAOYSA-N 369.247 4.361 30 1 FIEF Cc1nc(Br)sc1-c1nc2cc(C#N)cc(Cl)c2[nH]1 587011362 NXNNVVHWHLTZGC-UHFFFAOYSA-N 353.632 4.282 30 1 FIEF N#Cc1nc(Cl)cc2[nH]c(C(=O)c3c(Cl)ccc(F)c3Cl)nc12 587133204 LZWJLGDPHCGMLX-UHFFFAOYSA-N 369.570 4.160 30 1 FIEF COc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3C)ccn2)cc1 72186483 RKVZSUGWRURZNT-UHFFFAOYSA-N 363.417 4.117 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Cl 587879533 SNPZRRRUSRJVSL-UHFFFAOYSA-N 352.648 4.357 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)(F)F)cn2c1 587914493 HEPAFRIWSRUFOW-UHFFFAOYSA-N 350.727 4.415 30 1 FIEF N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc32)cc1 1857568296 QTKQJFSZSFOVFH-UHFFFAOYSA-N 350.425 4.421 30 1 FIEF CO[C@@]1(C(C)=O)CC2=C(C1=O)[C@H](C(C)C)C[C@@]1(CC[C@H]3C[C@@H]1C3(C)C)O2 2382256519 FHMYKHBQGLPBNF-NOBXLTISSA-N 360.494 4.075 30 1 FIEF N#Cc1ccc(/C=C2\C[C@@]3(OC(=O)c4cccc(F)c4)CCCN2C3)cc1 96018764 OFDKIKPGUXNPHS-WYWXSHKMSA-N 362.404 4.134 30 3 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(O)c(OC)c(OC)c1)[C@H](C)O2 15211388 FDQBNARYUHFYAH-HXPMCKFVSA-N 372.417 4.048 30 1 FIEF biogenic CCCCCCCCc1ccc(OCC(=O)Cn2cnc(C(=O)O)c2)cc1 49761916 FKDOIKNFLOUWRC-UHFFFAOYSA-N 372.465 4.132 30 1 FIEF CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2ccco2)c2ccccc2)[C@H]1O 13605182 ZTTWIRQONANRPZ-FCHUYYIVSA-N 374.440 4.431 30 1 FIEF CC(C)CN1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943930 MSLMRPXAJRYFCN-QGZVFWFLSA-N 370.802 4.469 30 1 FIEF CO/N=C(\CCN1CCC(c2ccccn2)CC1)c1ccc(Cl)cc1 36216661 NVASSRJOXRMBMU-BSYVCWPDSA-N 357.885 4.355 30 1 FIEF N#Cc1ccc(CN(CC2CCC2)C(=O)c2cc(Br)c[nH]2)cc1 103232612 FJOVWJCCWUEVCA-UHFFFAOYSA-N 372.266 4.091 30 1 FIEF C=CCCO[C@@H]1CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587813696 WPHZIDMPASNTDD-JDSLSITLSA-N 354.263 4.073 30 1 FIEF Cc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890004 KDIYQIXJZFMBRJ-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(=C)[C@H](OC(C)=O)CC[C@]3(C)O[C@H]3C[C@@H]12 2356444013 GZLQBGSKQMKJPQ-XCRACJGTSA-N 374.477 4.030 30 1 FIEF C=CCc1cc(OC)c(O[C@@H](C)Cc2ccc3c(c2)OCO3)c(OC)c1 2356566743 RWVKIBNZXPURCC-AWEZNQCLSA-N 356.418 4.171 30 1 FIEF C#CCCCCCCCCCCC[C@@H](O)C[C@@H](COC(C)=O)OC(C)=O 2356648598 JAAHRCLWYKMKQQ-RTWAWAEBSA-N 368.514 4.157 30 1 FIEF COCCN(/C(=N\O)c1cccnc1Oc1ccc(Cl)cc1)C(C)C 72180903 OXBBZSHFRBPVHY-FXBPSFAMSA-N 363.845 4.020 30 1 FIEF C#Cc1cccc(Nc2nc3c(-c4nc[nH]n4)cccc3c3cnccc23)c1 73142022 VHAIPPXUMKWXIR-UHFFFAOYSA-N 362.396 4.293 30 1 FIEF CC(=O)O[C@@H]1/C(C(C)C)=C\C=C(\C)CC/C=C(\C)CC[C@@H]2O[C@]2(C)[C@H]1O 195109210 UCGNKVNJSKHNBJ-QQGXIQDDSA-N 362.510 4.486 30 1 FIEF COC(=O)C[C@@]1(C)CC[C@@]2(O1)[C@@]1(C)O[C@H]1C[C@@H]1C(C)(C)CCC[C@@]12C 238774237 QANDVVHKFKLLCQ-GLWNWQENSA-N 350.499 4.251 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N2CCCCC2)c1 587904798 XQSIHEOPGVIQEI-UHFFFAOYSA-N 353.849 4.375 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C(=O)O)o1 963187610 IUSOENHBBBZBJV-NQIIRXRSSA-N 358.397 4.190 30 1 FIEF C=C[C@H](NC(=O)c1ccc(-c2cn[nH]c2)c(OC)c1)c1c(F)cccc1F 1772655789 HUXNQLSQBYWWAS-KRWDZBQOSA-N 369.371 4.021 30 1 FIEF CCCCC/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCC(=O)OC 38230636 PCSYHGQVLFQXBT-RLETZYLZSA-N 350.499 4.487 30 1 FIEF CC(C)(C)C[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568248 HBVGNIUXUOZYQB-DYESRHJHSA-N 351.402 4.442 30 1 FIEF CC(C)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897726 QYHZWJBMZYNDPA-UHFFFAOYSA-N 367.301 4.284 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1O[C@@H](C)C(=O)O 587901547 ICDOVHJQAVYWSB-NSHDSACASA-N 365.212 4.254 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C[C@@H](C)C(=O)O)c1 587904649 SVNWGSSSGSRRLV-CYBMUJFWSA-N 356.805 4.042 30 1 FIEF COc1cccc([C@@]2(CC#N)c3cc(OC)ccc3CCN2C(C)C)c1 962086995 DYSHIDBVKYKURQ-QFIPXVFZSA-N 350.462 4.128 30 1 FIEF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3c2sc(N)c3C#N)N1 962951882 PFFBNYATJYCKIR-LAJNKCICSA-N 362.502 4.187 30 1 FIEF N#Cc1ccc(Cn2c(C#N)ccc2-c2ccc3oc(=O)ccc3c2)cc1 1772589657 GXKNDUSVKJMGRL-UHFFFAOYSA-N 351.365 4.053 30 1 FIEF C=CCCNC(=O)c1cccnc1Oc1ccc(Nc2ccccn2)cc1 148228916 QNLAMIICLPOBAS-UHFFFAOYSA-N 360.417 4.318 30 1 FIEF C=CCn1c(-c2ccccc2)cs/c1=N/N=C/c1ccc([N+](=O)[O-])s1 169338305 CKTKQBJWDOJCQM-HIIRIOHQSA-N 370.459 4.307 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)s2)N1 587846907 JIYGUKTYHVEIPX-ANRSDYALSA-N 351.244 4.145 30 1 FIEF CCCCNC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC)c1 587900668 OTNXBITZVMWBOD-UHFFFAOYSA-N 371.864 4.287 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)ccc1O[C@H](C)C(=O)O 587901546 ICDOVHJQAVYWSB-LLVKDONJSA-N 365.212 4.254 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(Cl)nc(Cl)nn12 587912007 BSJATQJDLPHTOJ-UHFFFAOYSA-N 352.608 4.098 30 1 FIEF CC(=O)[C@@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C 2356317778 RWGSFMGQJFCHTC-SAXBQBRESA-N 362.485 4.032 30 1 FIEF CC(=O)O[C@H]1CC(C)=CCCC(C)=CC(=O)CC2=C[C@@H](OC2=O)[C@@H]1C(C)C 2356560186 UBTXWAMYUZTPAF-PWRODBHTSA-N 374.477 4.078 30 1 FIEF CCC/C=C\C#C/C=C\C(=O)OC/C=C\c1cc(OC)c(OC)c(OC)c1 224899157 IPYNNTXVGLIHRS-SFVZGAQYSA-N 370.445 4.185 30 1 FIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#CC(C)(C)O)cc1)CC2=O 587488931 LBRYQMWNNGDYDD-NRFANRHFSA-N 364.441 4.174 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCc3cccc(C#N)c32)N1 587741046 LNSUSQBNJNZHHB-WYRIXSBYSA-N 371.253 4.184 30 1 FIEF C=C1CC[C@H]([C@H](C)CCC=C(C)C)[C@H](O)[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)O 2356793332 HFIHOCZJYYDDMZ-BXGHGINQSA-N 364.526 4.015 30 1 FIEF Cc1ccc(NC(=O)[C@H](C)SC2=CC(=O)c3ccccc3C2=O)cc1 28457782 TUYYXLGPBRNJBG-ZDUSSCGKSA-N 351.427 4.018 30 1 FIEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCC3 28948854 ADBORXDZUMYEAG-UHFFFAOYSA-N 371.462 4.081 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(\C)[C@H](O)CC/C(COC(C)=O)=C\[C@@H]1O 169296327 VPBCNTHVTXZKPP-YXEMDWFOSA-N 362.510 4.247 30 1 FIEF CCOC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccccc23)cc1 169346512 SSXCZSBBOYPTKC-VOMSXAGXSA-N 363.413 4.394 30 1 FIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@]4(C)c4oncc4C[C@@]5(C)[C@H]3CC[C@@]21C 195048295 TULCTYRIZUZHIP-CDECAYHGSA-N 357.494 4.209 30 1 FIEF CC(=NN/C(S)=N/C(c1ccccc1)c1ccccc1)c1ccccn1 299810890 TYRXGZULJNTVHY-UHFFFAOYSA-N 360.486 4.471 30 1 FIEF C=C(C)[C@H]1CC[C@@]23C[C@H](CC[C@H]2[C@]1(C)CCC(=O)OC)[C@H](COC)C3=O 473130586 KXLYYNQSIKOOJB-WMPVMQJRSA-N 362.510 4.180 30 1 FIEF C/C(=N\N=C1\S[C@H](C(C)C)C(=O)N1C)c1ccc(Cl)c(Cl)c1 473150204 LISJHHHXKCHNFZ-BJEOTHHNSA-N 358.294 4.303 30 1 FIEF C[C@]12CCC(=O)C=C1Cc1c2nc2ccc(O)c3c2c1-c1ccccc1C3=O 586990095 IZZSBXAEMFELDL-DEOSSOPVSA-N 367.404 4.255 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(COc3ccc(C#N)cc3)o1)O2 587387312 QPDQKGBNLXUPKZ-OAQYLSRUSA-N 374.396 4.327 30 1 FIEF C[C@]1(c2ccccc2C#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569786 HJHBGJPTZXUTFQ-DENIHFKCSA-N 357.365 4.141 30 1 FIEF CCC[C@H](C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569861 MYYSJNIVKAXCFB-DHUIEDIVSA-N 351.402 4.442 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587820182 YOAHIYFFRUADDS-AFBMGJRZSA-N 366.274 4.263 30 1 FIEF Cc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893133 MRQXOBFWJWZILF-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF COC(=O)c1cccc2c(C#Cc3cc(Cl)ccc3OC)ccnc12 587911147 KYUBNFXRFWUGHC-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CN)Cc1ccccc1 963192354 JCTCAQNXLBZDCV-LOSJGSFVSA-N 367.496 4.206 30 1 FIEF C=C1[C@H](C)CCC[C@]1(C)CC[C@]1(C)C=CC2=C(O1)C(=O)C[C@@H](OC)C2=O 2356376161 PYCYHXOWRSIFIV-SRBBEKPSSA-N 358.478 4.305 30 1 FIEF O=C(O)c1cc(F)ccc1/N=C/c1nc(-c2ccc(Cl)cc2)oc1O 13588212 ZQJPDGGFDPIMNE-DNTJNYDQSA-N 360.728 4.289 30 1 FIEF CC(=O)C1=C(O)S/C(=C\c2cccc(OCc3ccccc3)c2)C1=O 43300379 WCWOYTNDNMLLIZ-BOPFTXTBSA-N 352.411 4.281 30 1 FIEF CCCN(CC1CC1)/C(=N\O)c1ccc(C)nc1Oc1ccc(OC)cc1 72181133 HSMHTGDKDPXAFY-ATJXCDBQSA-N 369.465 4.449 30 1 FIEF COc1ccc(Oc2ncccc2/C(=N/O)NCC2CCCCC2)cc1 72186187 YKKVAROZLMZJGY-UHFFFAOYSA-N 355.438 4.188 30 1 FIEF CO/N=C(\c1ccccc1COc1cc(C)ccc1C)c1snnc1C 103180662 KEMSPSKOVGRHGR-ZBJSNUHESA-N 367.474 4.441 30 1 FIEF C=C1C[C@H](OC(=O)c2ccc(OC)cc2)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C 238733845 CEVKCBWYLBDENS-XUXCPFPKSA-N 370.489 4.230 30 1 FIEF CSc1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1C#N 587532103 LDHUYEZCPDWNGB-GOSISDBHSA-N 350.443 4.260 30 1 FIEF N#C[C@@H]1CC(F)(F)CC[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587556131 NNVKKNJTPWWYMN-KRYHZZBUSA-N 371.339 4.052 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(C#N)cccc32)N1 587744444 ZYCUAEHFZYKDBV-NSPYISDASA-N 371.253 4.184 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)c3ccccc32)N1 587832440 YUTGFTAWKICFLM-WLRWDXFRSA-N 372.237 4.119 30 1 FIEF Cc1ncc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881662 VWBXVUCXVBHGRP-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF CCCn1cnc2cc(C(=O)O)cc(C#Cc3cc(Cl)ccc3OC)c21 587911687 MUTMJBCBAOVEKH-UHFFFAOYSA-N 368.820 4.206 30 1 FIEF O=C1Nc2ccc(F)c(F)c2[C@](C#Cc2cccs2)(C(F)(F)F)O1 6567156 IVYSIAURPZMBOQ-CQSZACIVSA-N 359.275 4.398 30 1 FIEF CC[C@H](CCc1ccc(O)c(OC)c1)/N=C(\S)NCCc1ccccc1 13489531 VKMJIWMHUWZKNO-GOSISDBHSA-N 372.534 4.230 30 1 FIEF C[C@@](O)(c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1Cl)C(F)(F)F 28818444 UJYTYJSDBPTSBK-LLVKDONJSA-N 356.653 4.482 30 1 FIEF N#Cc1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1 101673106 QWPSCBWKIVWDDX-QRVIBDJDSA-N 367.452 4.197 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Br)cc2F)cc1 142339656 GUILCJTVUNZMJY-CYBMUJFWSA-N 374.253 4.055 30 1 FIEF CCCCCCCCN(CCCCCCCC)[C@@H]1C=C[C@H](O)[C@@H](O)[C@H]1O 253638516 LGJBILPHJBHTRS-CLAROIROSA-N 369.590 4.031 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#CC(C)(C)O)cc1)CC2=O 587488932 LBRYQMWNNGDYDD-OAQYLSRUSA-N 364.441 4.174 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3c(C#N)cccc32)N1 587744443 ZYCUAEHFZYKDBV-JEOXALJRSA-N 371.253 4.184 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1N1CCCC1 587901551 IHHCXNGAEHDNCV-UHFFFAOYSA-N 356.809 4.257 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2ccc(C(=O)O)n2C)c1 587904757 WDLDXFHJCVTEKZ-UHFFFAOYSA-N 365.816 4.452 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)c2cccnc2)c1 587905109 LCFNGESANAIOGG-UHFFFAOYSA-N 362.816 4.396 30 1 FIEF C=C(CC)[C@H](C)C[C@@H]1C[C@H](C)C[C@@H](C)C(=O)C[C@H](O)C(C)=CC(=O)O1 2356519862 RNCFACHXZBAPGG-GYZWWLKUSA-N 350.499 4.223 30 1 FIEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@]1(C)O[C@H]21 2356641439 PTHKHRXTRBUUGO-BEZXDORVSA-N 374.477 4.030 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C=CC=C(C)C(=O)C[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 2356792068 JGYWFEGGXKXYQG-YUMYIRISSA-N 360.494 4.143 30 1 FIEF COc1cc(-c2noc(C)c2C#Cc2ccsc2)cc(OC)c1OC 12474253 AMGMWSVZHISWEC-UHFFFAOYSA-N 355.415 4.137 30 3 FIEF C#CC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354743 RGRWTDYAEXVJGA-HXYQTYRISA-N 350.389 4.452 30 1 FIEF CC(=O)C1=C(C)N(Cc2ccc(F)cc2)C(=S)N[C@H]1c1ccccc1 199727492 RNLAWZYIIAQZHO-IBGZPJMESA-N 354.450 4.120 30 3 FIEF C=C[C@@H]1CO[C@]2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1 28523175 PBYIXRTVEABHKD-HLAWJBBLSA-N 352.409 4.049 30 1 FIEF O/C(=N\Cc1ccccc1)c1csc([C@H](O)Cc2ccc(F)cc2)n1 82079109 PYOGPUCESICMCM-QGZVFWFLSA-N 356.422 4.063 30 1 FIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)s1 104077449 ZFDVMCSDGQXCFP-BDBAMQCISA-N 361.463 4.054 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1CNC[C@@H]12 195377179 IVAYIQFBTMAVPQ-KIPKRRJZSA-N 367.533 4.063 30 1 FIEF N#Cc1cccc2[nH]c(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)nc12 587081939 YXGWXWDWSKDHDU-UHFFFAOYSA-N 370.803 4.465 30 1 FIEF COc1ccc(/C=C/C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1OC 587279912 TZTQYNNIKNTPCZ-XVNBXDOJSA-N 353.330 4.254 30 1 FIEF C=C1CCCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]1CN1CCCC1 27556940 AOWRWUHBJRWMIR-GOSISDBHSA-N 367.320 4.179 30 1 FIEF C[C@@H]1O[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)CC[C@@H]1N 66123244 GTRTVNQZJWUBTR-BUKVSMQUSA-N 361.441 4.320 30 1 FIEF N#Cc1ccc(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68575649 XGWFAVJHNGVBRW-UHFFFAOYSA-N 364.167 4.170 30 1 FIEF biogenic C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3)cc12 84690469 TUYVEBCAXRVGSI-IFMALSPDSA-N 363.461 4.223 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@H]1[C@@H]1CNC[C@H]12 169331889 IVAYIQFBTMAVPQ-QFYIDZPUSA-N 367.533 4.063 30 1 FIEF C#Cc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587813708 DNXVJERXSBGCKH-CWTRNNRKSA-N 358.254 4.367 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccccc2)N1 587819700 MOPOOQKNCKBAML-VZSAFFHGSA-N 362.242 4.146 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(C#N)cs2)N1 587844571 BUXDLZLLQUHOMH-GLEZIHRCSA-N 351.244 4.145 30 1 FIEF COC(=O)c1oc2ccccc2c1CC#Cc1cc(Cl)ccc1OC 587898507 LPWSOUAWTNCJIX-UHFFFAOYSA-N 354.789 4.476 30 1 FIEF CN(C)c1cccc([C@@]2(CC#N)NCCc3c(Cl)cc(Cl)cc32)c1 963116343 WMNHYXKGOWHIIO-LJQANCHMSA-N 360.288 4.362 30 1 FIEF CCCCCOc1cc(OC[C@H]2CO2)cc2oc3ccccc3c(=O)c12 1772647805 RQDFZYROZCFHEP-HNNXBMFYSA-N 354.402 4.293 30 1 FIEF C=C1C[C@H](O)[C@H](C=C[C@@H](O)CCCCC)[C@@H]1CC=CCCCC(=O)O 2356589239 VKEJXDXJUFQESA-NMLBUPMWSA-N 350.499 4.238 30 1 FIEF CCCCCC(=O)C(Br)=C(Br)Br 5820091 CNMOSZIVTRYXIH-UHFFFAOYSA-N 362.887 4.490 30 1 FIEF biogenic N#C[C@H](c1cc(Cl)ncn1)c1nc2cc(C(F)(F)F)ccc2s1 6567366 BUPSBGZRGFBBNA-MRVPVSSYSA-N 354.744 4.414 30 1 FIEF COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c2c1C=CC(C)(C)O2 13398289 RPGWAGOTDRYEAD-RMKNXTFCSA-N 352.386 4.187 30 1 FIEF endogenous,in-man O=c1cc(C(F)F)c2cc(N(CC(F)(F)F)CC(F)(F)F)ccc2[nH]1 14968508 JGNFLKAWLFBPNJ-UHFFFAOYSA-N 374.231 4.397 30 1 FIEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CC(=C(C)C)OC1=O 32296691 NOBUCQWGEOIPGK-ZCDHJCLFSA-N 372.505 4.062 30 1 FIEF biogenic,in-vitro CCCCCCCC[C@H](O)c1ccc(CNCCCP(=O)(O)O)cc1 36178175 AMJOZICHTKJDOI-IBGZPJMESA-N 371.458 4.128 30 1 FIEF CN(C)OC(=O)/C=C1/CCC[C@@H](/C=C/[C@H](O)CCCCc2ccccc2)C1 36189814 GROGAXYRPIVKQC-FFRGGNBWSA-N 371.521 4.453 30 1 FIEF CC(C)c1ccc(COc2ncccc2/C(=N/O)NC2CCCC2)cc1 72185139 QRHBSCYUDVYAKR-UHFFFAOYSA-N 353.466 4.452 30 1 FIEF O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccc(-c3ccccc3)cc2)c1 101058914 VIUKSCATJJIKPR-STZFKDTASA-N 374.392 4.485 30 1 FIEF C=CCc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OC)c1OC 587397861 BXGSOZVVBAAFLK-GOSISDBHSA-N 353.418 4.029 30 1 FIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(Cn3cc(N)cn3)c2O)c1 2382228562 PAXMTSCNZMTIMZ-UHFFFAOYSA-N 361.445 4.049 30 1 FIEF C[C@]12CC[C@H](C3CCCCC3)C[C@@]1(O)CC[C@@H]2CC/C=N/OCCN 13471896 LYGVESFKXUILGJ-URGADVRRSA-N 350.547 4.256 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H](C)O2 15211340 AJNWVNPCPRBVSI-BUXKBTBVSA-N 370.401 4.062 30 1 FIEF biogenic COc1ccc([C@@H](ON=C2C[C@@H]3CC[C@H](C2)N3C)c2ccccc2)cc1 49111403 WCBYJNYVHXSNKV-VWPQPMDRSA-N 350.462 4.414 30 1 FIEF O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(NC(=O)c2cccs2)cc1 66066400 KTYCHNSVRLNOTQ-YCRREMRBSA-N 365.410 4.308 30 1 FIEF O=C(O)COc1ccc(Cl)cc1C#Cc1ccccc1C(F)(F)F 73195726 VRELBKAXWSHHJN-UHFFFAOYSA-N 354.711 4.222 30 1 FIEF CCCOc1ccc(C#Cc2ccc([C@@H](C)NC(C)=O)cc2)c(OC)c1 169706141 IRDTZLIMARJDBG-MRXNPFEDSA-N 351.446 4.081 30 1 FIEF Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569839 MLJDLYAJBJZWST-OFNKIYASSA-N 371.392 4.471 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C#N)(c2ccccc2F)N1 587726525 JQOBZIQHMWTQPW-QGHHPUGFSA-N 363.205 4.029 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(CCO)cc1 963187283 IGSHWVDPFGSELG-DQEYMECFSA-N 368.480 4.434 30 1 FIEF COc1ccc(C(=O)C(=NNc2ccccc2)c2ccc(OC)cc2)cc1 254015106 CGAHFXXGUKHVGG-UHFFFAOYSA-N 360.413 4.403 30 3 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 104070617 ZVMZUVYHTDNOGG-ONZPZFSWSA-N 371.433 4.018 30 1 FIEF O=[N+]([O-])c1cccnc1N1CCC(=CC#Cc2cccc(Cl)c2)CC1 141817681 NTDNSTJWFZRSLJ-UHFFFAOYSA-N 353.809 4.222 30 1 FIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@H]3C[C@H]12 238767515 YMKLZOPPOGQOLH-RCJCYISHSA-N 374.477 4.030 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4cccnc4C#N)cc1)[C@@H](C2)C3=O 587436059 MVZBKZJCBGIXIS-FDDCHVKYSA-N 368.392 4.118 30 1 FIEF CC(C)(C)OC(=O)NCc1[nH]c2cc(Cl)c(F)cc2c1CCC=O 587631358 KCZAOZNMEFAQFM-UHFFFAOYSA-N 354.809 4.117 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(C(=O)O)cc1Cl 587900117 HNWWAUAUANKWPA-UHFFFAOYSA-N 351.185 4.109 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(Br)cnc2c1 587910236 QPNLHBAPKSOERC-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@H]1CCC1=CC(=O)O[C@H]1OC 2356570997 CCQUMGRREHBGFZ-UAOIFFKFSA-N 362.466 4.086 30 1 FIEF CN(C)CC[C@H](NC(=O)C#Cc1ccccc1)c1ccc2ccccc2c1 28654063 NSZKHIKBKHVHGY-QHCPKHFHSA-N 356.469 4.001 30 1 FIEF N#Cc1cc2nc(C(C[C@@H]3CCCN3)=C(F)F)[nH]c2cc1C(F)(F)F 587088565 OSCCTWXHIZAPHD-VIFPVBQESA-N 356.298 4.203 30 1 FIEF C#CCOc1ccc2ccccc2c1[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441093 RECXBJDUQFYHCO-KOSHJBKYSA-N 370.404 4.349 30 1 FIEF C[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571456 LAEUVVQXILWIPO-KNQAVFIVSA-N 357.365 4.141 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1[C@H]1C[C@@H]1[C@]21CCC(=O)O1 2356682593 NZUIUYWHFPQZBH-NUWNVMPZSA-N 364.485 4.082 30 1 FIEF O=C(O)/C=N/O[C@@H](c1ccc(OCc2ccccn2)cc1)C1CCCCC1 13557812 OLDDMJMMWILXFE-KURUZVKSSA-N 368.433 4.369 30 1 FIEF CC(C)(C)c1ccc(C/N=C(\S)NCc2ccc3c(c2)OCO3)cc1 13672894 OAJKZBCKMMUOOY-UHFFFAOYSA-N 356.491 4.288 30 1 FIEF COC[C@H](C)N/C(=N\O)c1ccc(C)nc1Oc1cccc(C(C)C)c1 72101834 QMGJECCSKUNPOU-HNNXBMFYSA-N 357.454 4.066 30 1 FIEF COc1ccc([C@@H]2C3=C(CCCC3=O)Oc3c2c(=O)oc2ccccc32)cc1 103213400 ALKBUTHAAAIFGW-LJQANCHMSA-N 374.392 4.333 30 1 FIEF C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)CC[C@H]3O[C@]3(C)[C@H](OC(C)=O)C[C@@H]12 238766228 VAIRPKPEPRJXML-NOOSAJDVSA-N 374.477 4.030 30 1 FIEF C#CCC1(c2nc3cc(Br)cc(C(=O)O)c3[nH]2)CCCCC1 586877579 FGNKLTZKJAMLFE-UHFFFAOYSA-N 361.239 4.249 30 1 FIEF C=CCCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587354998 PCWSQVKNUOWRNF-URVUXULASA-N 368.404 4.384 30 1 FIEF Cc1cccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567564 DRKLIWNJLDSKBV-REWPJTCUSA-N 371.392 4.471 30 1 FIEF CCC[C@H](C)[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569862 MYYSJNIVKAXCFB-FIKMYACPSA-N 351.402 4.442 30 1 FIEF CCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881949 HFDQNTOWNPRWKP-UHFFFAOYSA-N 362.256 4.103 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)s1 587897864 YKJWGFLMQIPEFH-UHFFFAOYSA-N 358.677 4.419 30 1 FIEF O=C1CO[C@](C#Cc2ccccc2)(C(F)(F)F)c2cc(Cl)ccc2N1 6578456 ZMIOLCLUEBCNKV-KRWDZBQOSA-N 365.738 4.118 30 1 FIEF CCOc1c(C(=O)/C=C/c2cccc(O)c2)c(O)c(OC)c2occc12 13682393 CQSCZYNTADGZOI-BQYQJAHWSA-N 354.358 4.147 30 1 FIEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 40833824 VEZJRWGCECIUSU-FMIVXFBMSA-N 356.219 4.430 30 1 FIEF C=CCNC(=O)c1ccc2c(c1)N=C(c1ccc(F)cc1)N(CCCC)C2 49762580 FNGQZEQOGHKRIX-UHFFFAOYSA-N 365.452 4.436 30 1 FIEF COC1=CC(=O)C2=C(C=C[C@@](C)(CC[C@@]3(C)CCC=C(C)[C@H]3C)O2)C1=O 86036737 SZJSGGQQLVNUTO-RTOPAQNCSA-N 356.462 4.430 30 1 FIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(C4=CCCC4)cc3)[C@H]2CO)s1 95896116 BKTUBIUALDLQBV-AQNXPRMDSA-N 365.502 4.130 30 1 FIEF N#Cc1c(-c2ccc(Cl)cc2O)cc(-c2nc3ccccc3[nH]2)nc1N 96933857 SMUXXKIZYYBSOH-UHFFFAOYSA-N 361.792 4.105 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccnc1 103522729 UQPDCNLZZLJAJX-DWCVXDBQSA-N 374.440 4.457 30 1 FIEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(O)c(O)c1 169329728 JFHOOWDTITWEIJ-UHFFFAOYSA-N 363.460 4.375 30 1 FIEF C=C1[C@H]2CC[C@H]3[C@]4(C)C[C@H](O)[C@H](C(C)=O)[C@@]4(C)CC[C@@]34C[C@]24CC[C@H]1NC 195379327 KTASKRCJBXZGMH-POPQPUQQSA-N 371.565 4.103 30 1 FIEF C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](CC(=O)CCCCCCC)C2 216497442 KEBWHEAOCGBCRK-DDPYQQHOSA-N 360.494 4.433 30 1 FIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 238748494 CUHMKTJOBOYMIQ-WLRWDXFRSA-N 370.401 4.104 30 1 FIEF biogenic,in-vitro Cc1ccc(S[C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)cc1 473088690 JHOOECCKVRSOPC-FQEVSTJZSA-N 350.439 4.441 30 1 FIEF C(=NOCc1ccccc1)c1nc2c3cccnc3c3ncccc3c2[nH]1 587192700 ZNBAKCRMOSEDGL-UHFFFAOYSA-N 353.385 4.210 30 1 FIEF C#Cc1ccc(F)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587716196 JFBIGWWOXNPDIQ-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF C=CC[C@]1(C)C(=O)CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587820185 YOAHIYFFRUADDS-PDSMFRHLSA-N 366.274 4.263 30 1 FIEF CCCCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587917980 WVMUAFKTRXAGMK-UHFFFAOYSA-N 362.878 4.322 30 1 FIEF CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)c(F)c3)C(=O)CC2)cc1 13796660 GAAWMIACGLOHRF-UHFFFAOYSA-N 364.825 4.156 30 1 FIEF CC(C)C[C@H](c1nnnn1C)N(CC1CCC1)c1ccc(C#N)c(Cl)c1 43064088 NRNKWZJLUHDQSO-GOSISDBHSA-N 372.904 4.129 30 1 FIEF Fc1ccc([C@H]2CCNC/C2=N\OCc2ccc(C(F)(F)F)cc2)cc1 66111926 MVGGBVWDHAAHRT-KMSDRLMESA-N 366.358 4.494 30 1 FIEF COc1ccc(Oc2c(C#N)cnn(-c3ccc(C(C)C)cc3)c2=O)cc1 66156697 XVHKCRXQKJGFGB-UHFFFAOYSA-N 361.401 4.028 30 1 FIEF C=CCN(CC=C)c1nc(N[C@@H](C)CC)nc(Oc2ccc(OC)cc2)n1 82067190 WELJQXNATXNNII-HNNXBMFYSA-N 369.469 4.061 30 1 FIEF CC(C)=CC[C@]12OC(C)(C)[C@@H]3C[C@@]4(Oc5ccccc5C(=O)C4=C[C@@H]31)C2=O 101143576 JKOMVPHKMAOSGQ-JOXUJNMQSA-N 364.441 4.050 30 1 FIEF C[Si](C)(C)C[C@](C#N)(Cn1cncn1)c1ccc(Cl)cc1Cl 196024352 LSYQQXBIBMIDNR-HNNXBMFYSA-N 353.329 4.385 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2cccc2C(=O)O)cc1 587906494 HXKOHELDMGLQHC-UHFFFAOYSA-N 351.789 4.237 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CCC(=O)C[C@H]1C 2356677505 RSHXWLJDIFMEHT-UBAMSLOISA-N 362.510 4.319 30 1 FIEF CSc1ccc(-c2cc(-c3nc4ccccc4[nH]3)nc(N)c2C#N)cc1 13005100 ZONPADSTEAHFJM-UHFFFAOYSA-N 357.442 4.468 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)c3ccccc32)N1 587832435 YUTGFTAWKICFLM-NSPYISDASA-N 372.237 4.119 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCC2 587888299 KLYJZOLXSAUSBK-UHFFFAOYSA-N 358.268 4.193 30 1 FIEF C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2C[C@@H]2O[C@@]2(C)CC[C@@H]1OC(C)=O 2356444010 GZLQBGSKQMKJPQ-HVAMYJMISA-N 374.477 4.030 30 1 FIEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc(O)c(C(=O)[C@@H](C)CC)c1O 2356823100 GIZCNPYSHYSSNW-BBRMVZONSA-N 362.466 4.238 30 1 FIEF C[C@H](CCCO)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356845769 OHFNMJLLKAYZIA-DZQLPFRWSA-N 372.549 4.290 30 1 FIEF Cc1ccc(/C(=N/O)NCc2ccccc2)c(Oc2ccc(F)c(F)c2)n1 72184741 WHCRBGMOOFHMMH-UHFFFAOYSA-N 369.371 4.386 30 1 FIEF N#Cc1c(N2CCOCC2)sc(-c2cn[nH]c2)c1-c1ccc(Cl)cc1 84635387 AYBCFRKVAGQMNJ-UHFFFAOYSA-N 370.865 4.167 30 1 FIEF C=C1C[C@@H](O)/C=C(\C)CC[C@@H]2/C(=C\C=C\C(C)C)[C@@H](OC)O[C@H](OC)[C@@H]12 101628036 LKDFPVGNFJBDEC-GYBNHQDSSA-N 362.510 4.380 30 1 FIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CC#N 587881283 SHGWZUSAZXJANX-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cc(Br)c1O 587900995 XSRJJLFQWANNJK-UHFFFAOYSA-N 362.610 4.088 30 1 FIEF CCOC(=O)CCC(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587901621 KYKBBRWENDJNID-UHFFFAOYSA-N 370.832 4.274 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(CNC(=O)OC(C)(C)C)cn1 587913240 KPYNNVSKHINVKI-UHFFFAOYSA-N 372.852 4.168 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](O)c2nccs2)cc1 587921011 RWZFNBLYKWYQLM-SFHVURJKSA-N 355.846 4.287 30 1 FIEF COc1ccccc1Oc1ccc2c3c(C#N)c(=O)nc-3c3cccc1c32 72180576 PRNJUJSNFAYRNO-UHFFFAOYSA-N 352.349 4.401 30 1 FIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(Oc3ccccc3)nc2)cc1 113409402 RGEGJGOXVIVRCM-GOSISDBHSA-N 370.452 4.341 30 1 FIEF COc1c(C)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877526 OMJJMGLJALXUJU-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF C=C1[C@H](C)CCC[C@]1(C)CC[C@]1(C)C=CC2=C(O1)C(=O)C[C@H](OC)C2=O 2356376158 PYCYHXOWRSIFIV-SHYZFUQISA-N 358.478 4.305 30 1 FIEF O=C1C=CC(Cl)=C/C1=C\C(Cl)=C1\NC(=O)c2ccc(Cl)cc2N1 100475241 WWTCXBLXHKZCMA-UKQWPSSASA-N 367.619 4.091 30 3 FIEF CCN(CC)c1ccc2c(C#N)c(-c3nc4ccccc4[nH]3)c(=O)oc2c1 40567313 BCLNKBPAGCVDED-UHFFFAOYSA-N 358.401 4.054 30 1 FIEF CCOc1ccc(Oc2cc(/C(=N/O)N3C[C@@H](C)C[C@@H](C)C3)ccn2)cc1 72186394 CIYRAFFKCNTHIB-GNMYZLERSA-N 369.465 4.386 30 1 FIEF CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C3=CC(=O)C(=O)c4[nH]cc(c43)C[C@@]12O 95591687 BATOXKDEPPPOBQ-YMPRXVIZSA-N 367.489 4.083 30 1 FIEF CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1C(/C=N\C)=C(/O)OC 101271386 SZMZOOCQPQRQOM-XSIUIEMPSA-N 367.493 4.230 30 1 FIEF CCN1CCc2cc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)ccc2C1 200096515 XWNUTLMQEJHZAD-UHFFFAOYSA-N 353.429 4.028 30 1 FIEF Cc1nn(-c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)c(C)c1Cl 587065273 NCBXTDBKUYJHSK-UHFFFAOYSA-N 372.819 4.429 30 1 FIEF C[C@]1(c2ccc(C#N)o2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587336120 LNUZKPBQQOSURC-PZJWPPBQSA-N 363.344 4.270 30 1 FIEF CC1=CC(=O)CC(C)(C)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587819066 GLBAYVZDVXMNDD-ADLMAVQZSA-N 366.274 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(C(=O)O)cc1Cl 587899676 BPACQEJNYGHULO-UHFFFAOYSA-N 366.156 4.008 30 1 FIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)F 587915410 QGVKGWRVMYWKFG-UHFFFAOYSA-N 366.747 4.136 30 1 FIEF CC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@H]54)[C@H]3[C@@]1(Cl)C2(Cl)Cl 2356440096 NGPMUTDCEIKKFM-WVJIAARGSA-N 360.495 4.305 30 1 FIEF CN(C)c1ccc(/C=C(/C(=O)c2ccc3ccccc3c2)n2cncn2)cc1 2382250593 QHTCGJBEIQFZPH-XKZIYDEJSA-N 368.440 4.378 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(O)cc1 19228613 NMSFRKGEMRYGAN-VJWQYWRGSA-N 361.397 4.364 30 1 FIEF COc1cccc(/C(O)=N/c2ccc3nc(-c4cccc(OC)c4)nn3c2)c1 82082087 ZWBAGOACMAUMKU-UHFFFAOYSA-N 374.400 4.050 30 1 FIEF Nc1cccc(Nc2nc(N/N=C/c3ccc(F)cc3)ncc2Cl)c1 653801316 OXTMUDCOFKIBPD-LSFURLLWSA-N 356.792 4.041 30 1 FIEF CC1=C(C(=O)Nc2cccc(C)c2)[C@@H](c2ccco2)C2=C(CCCC2=O)N1 1857568824 LVGNCHBAIBJZCL-OAQYLSRUSA-N 362.429 4.195 30 1 FIEF C[C@@]1(C(=O)Nc2nccs2)CC2c3ccccc3C1(C#N)c1ccccc12 40913381 GURXHUFOBMEVOR-QJVIICBYSA-N 371.465 4.447 30 1 FIEF N#Cc1ccc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2c1 586914550 TVSLUIYVZZTLMR-UHFFFAOYSA-N 355.353 4.203 30 1 FIEF C=CCc1cccc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c12 587112927 WLSPHXMGEGIFSH-UHFFFAOYSA-N 359.351 4.240 30 1 FIEF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587735062 UUISIDMRRICRNV-BBATYDOGSA-N 359.242 4.392 30 1 FIEF C=CC[C@H]1[C@H](C)[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2CN1S(=O)(=O)c1ccc(C)cc1 61959001 JBEPMHJRGKOZNS-FDJRCERISA-N 359.535 4.242 30 3 FIEF CCCCCCCC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1C 205711238 JRTRGQXVOYBBAD-MDPIYQRISA-N 362.558 4.423 30 3 FIEF CCN1CC[C@@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 31794934 ZXMJHHNQOAEYKW-ZQIYESCCSA-N 361.485 4.055 30 1 FIEF N#Cc1ccc(OCc2cn(C(c3ccccc3)c3ccccc3)nn2)cc1 72181529 JZSQIVPIZMDSSG-UHFFFAOYSA-N 366.424 4.366 30 1 FIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccccc3C3=CCCC3)[C@@H]2CO)s1 95664950 IZWJZZBHTIBYBB-HSALFYBXSA-N 365.502 4.130 30 1 FIEF CC1=C(O)[C@](C)(Cc2ccc(-c3ccc(C(=O)O)cc3)cc2)SC1=O 101125897 YMFUYZIFXVRDMR-FQEVSTJZSA-N 354.427 4.458 30 1 FIEF N#CCc1cccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)c1 103177410 HSOAJSRVFMRIRY-UHFFFAOYSA-N 366.425 4.225 30 1 FIEF COc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(Cl)n1 587084245 VKDCGNIRJADDRN-UHFFFAOYSA-N 352.703 4.177 30 1 FIEF COc1ccc(Br)c(C(=O)c2coc3cc(C#N)ccc23)c1 587279271 QIPSUXHKMMAMNA-UHFFFAOYSA-N 356.175 4.307 30 1 FIEF C=CCc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(OCC)c1O 587398208 CQQVLBYQRLPCHB-SFHVURJKSA-N 353.418 4.117 30 1 FIEF CCCc1c(O)ccc2c1O[C@@]1(CCCC3=C1C[C@H](CC#N)O3)CC2=O 587466678 AWZLBZMVZGGJRL-ZSEKCTLFSA-N 353.418 4.189 30 1 FIEF N#C[C@@H]1CC(F)(F)CC[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587556130 NNVKKNJTPWWYMN-BXJCWQANSA-N 371.339 4.052 30 1 FIEF Cc1ccccc1[C@]1(C#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587729042 BRSNWZZKHQOFSL-XIKOKIGWSA-N 359.242 4.198 30 1 FIEF CC1=C[C@]2(CC(C)(C)C1=O)N[C@@H](C)Cc1ccc(F)c(Br)c12 587817731 APAUEHUDWAUGJL-BBATYDOGSA-N 366.274 4.263 30 1 FIEF COC(=O)c1ccc2c(C#Cc3cc(Cl)ccc3OC)cccc2n1 587910965 BTXQBLJZOJUNKS-UHFFFAOYSA-N 351.789 4.083 30 1 FIEF C=CCCn1cc(-c2cccc(C(=O)N(CC)CC)c2)c2cc[nH]c2c1=O 1857566610 WEIQLZUSEUMRIG-UHFFFAOYSA-N 363.461 4.055 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C(=O)C[C@@]2(C)C(C(C)=O)=CC[C@H]32)C1 2356309738 JAZBMNIJZWDVQJ-QRFZJHHLSA-N 372.505 4.265 30 1 FIEF C=C1C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2[C@H](C(=O)OC)C[C@H]1C3 2356581980 RTKBAHIMJWIYMY-SIFNXDFRSA-N 360.494 4.439 30 1 FIEF C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(C(=O)[C@H](C)CC)=C3O 14514795 TZUMPSGMPXZTHQ-YIGHYZMISA-N 358.478 4.200 30 1 FIEF biogenic N#Cc1c(N)nc(Sc2cccc(Cl)c2)c(C#N)c1-c1ccco1 42887362 WVSSSYIHHSTSDY-UHFFFAOYSA-N 352.806 4.472 30 1 FIEF Fc1cnc(Cl)c2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc12 587120518 MNJWRBBIONBTAL-UHFFFAOYSA-N 373.619 4.178 30 1 FIEF N#Cc1cc(F)ccc1-c1nc2c(Cl)ncc(Br)c2[nH]1 587157167 HYRFOZUDBIVNSG-UHFFFAOYSA-N 351.566 4.052 30 1 FIEF COc1ccc(/C=C\c2ccc3c(c2)c(/C=N/O)cn3C)c(OC)c1OC 1857764758 SDUJILQQQZSXMI-TUAOZADDSA-N 366.417 4.183 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NC)C1=O 2356715464 XQQSHLVZAKUOGJ-SRBBEKPSSA-N 357.494 4.243 30 1 FIEF C=C(C)[C@H]1O[C@H]1c1ccc2c(c1OC)C(=O)OCc1cc(C)cc(O)c1O2 2356718646 BLJNAQWNZHOUNA-XLIONFOSSA-N 368.385 4.188 30 1 FIEF Cc1ccc(/C(=N/O)NCc2ccc(C)o2)c(Oc2cccc(F)c2)n1 72183148 OXPIJOOUZWTHSD-UHFFFAOYSA-N 355.369 4.148 30 1 FIEF O/C(=N\c1cccc(F)c1)Nc1ccc2nc(Cc3ccccc3)nn2c1 74387218 TWHILBLSCKUUGY-UHFFFAOYSA-N 361.380 4.117 30 1 FIEF O=CN1[C@H](c2ccco2)C/C(=N/O)[C@@H](Cc2ccccc2)[C@H]1c1ccco1 103272981 ICKLMIUCXOAFLM-XHKPRAQDSA-N 364.401 4.206 30 1 FIEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccoc2)c1 169718006 ZFKDPBBHTFVNAT-QFBILLFUSA-N 363.442 4.320 30 1 FIEF N#Cc1nc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2nc1C#N 587063585 WXOQNWUNSYGOTK-UHFFFAOYSA-N 370.803 4.007 30 1 FIEF COc1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587231397 WUSUSMZHBQJMFR-UHFFFAOYSA-N 355.401 4.117 30 1 FIEF C#Cc1ccc(F)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587720927 UFHCOQIWGYYAPV-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2ccccc12 587889165 WKKKGVWZNYWNMB-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF CN1CCc2c(Br)cccc2[C@]1(c1cccc(C#N)c1)C1CC1 963289093 JHDDLKKPGMBRIO-HXUWFJFHSA-N 367.290 4.462 30 1 FIEF O=C(O)c1cccc(NN=C(c2ccccc2)c2ccc([N+](=O)[O-])cc2)c1 2356824368 YCVNQJWSFWWEDY-UHFFFAOYSA-N 361.357 4.158 30 1 FIEF N#Cc1ccc(COc2ccn(Cc3ccccc3Cl)c(=O)c2)cc1 29048142 HXAFECGSNVCNLM-UHFFFAOYSA-N 350.805 4.001 30 1 FIEF CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)CO)n2)c(F)c1 44430635 SRUOMSUDKGIXNN-FQEVSTJZSA-N 363.477 4.121 30 1 FIEF Cc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)cc1 66166847 YMPDUVHKFVDQJI-HXUWFJFHSA-N 372.428 4.256 30 1 FIEF CCOC(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C#N)c1Br 103272181 LDEZROJPAOIUKW-UHFFFAOYSA-N 353.603 4.146 30 1 FIEF Fc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1F 587120560 PAQAVDOOAUGRJC-UHFFFAOYSA-N 356.176 4.269 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1sc(N)c(C#N)c1Cl)CC2=O 587489128 AYODGNWTCMMTRO-CYBMUJFWSA-N 362.838 4.220 30 1 FIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(F)c1F 587915180 JYSAHVKGWWDGQB-UHFFFAOYSA-N 350.748 4.203 30 1 FIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@@H](C)C#N)c1cccc(F)c1 963607337 JQQOTJDSWXBYKK-GTQRCTGISA-N 368.452 4.170 30 1 FIEF CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](CC(=O)CCCCCCC)C2 2356681898 KEBWHEAOCGBCRK-HTAPYJJXSA-N 360.494 4.433 30 1 FIEF O=C1CC2(CCN(CCc3ccccc3)CC2)OC=C1c1ccc(F)cc1 26296063 IXHDDZQOYOQOCL-UHFFFAOYSA-N 365.448 4.233 30 1 FIEF C/C(=C\C(=O)[C@@H](C)CCC[C@]1(C)OC[C@]2(CC(=O)O)CC[C@H]1O2)C(C)C 27893682 WICYKMBULFVQHU-BIIUJNPOSA-N 366.498 4.146 30 1 FIEF N#Cc1ccc(Cn2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 72178521 YMGVPKLXVYLAHB-UHFFFAOYSA-N 366.424 4.444 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(C#N)c(F)c2)N1 587726262 WMRNGCFLJLDGGX-XLFHBGCDSA-N 363.205 4.223 30 1 FIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(F)c1F 587894597 QIUWGCPHDXBOOT-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(C(F)(F)F)nc2c1 587915583 YBAPONSTPGYTTA-UHFFFAOYSA-N 351.715 4.039 30 1 FIEF CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(Cl)c3)C(=O)CC2)cc1 13796657 ZQNACYCKMYUNKS-UHFFFAOYSA-N 364.825 4.156 30 1 FIEF Cc1noc(/N=C2\C=C(Nc3onc(C)c3C)C(=O)c3ccccc32)c1C 18179340 YOVXBSRIHBCXAV-LTGZKZEYSA-N 362.389 4.209 30 1 FIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@H]2C[C@H](/C(C)=C/C(=O)C=C(C)C)CC[C@]12C 238788781 VVSGXHBPXSQPJM-XYTYSXFESA-N 358.478 4.351 30 1 FIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587555159 FOTBNMVUDIAANU-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(Br)c1O 587916318 HHSMWASSPFHZEU-UHFFFAOYSA-N 355.590 4.356 30 1 FIEF C=CCN(CC=C)C(=S)SCC1=C(C)C(=O)c2ccccc2C1=O 1857636961 TZVUJUJPHWEORC-UHFFFAOYSA-N 357.500 4.074 30 1 FIEF O=C(CCN1CCc2ccccc2[C@@H]1c1ccc(-c2ccccc2)cc1)NO 1857639341 OXWJYPZJWHSXBJ-DEOSSOPVSA-N 372.468 4.197 30 1 FIEF C=CC[C@]1(CC=C(C)COC(=O)c2ccccc2)C=C2OCOC2=CC1=O 2356779905 YTVLVXUSEFOCIH-QFIPXVFZSA-N 366.413 4.097 30 1 FIEF C=CCC1(C(=O)N(C)Cc2ccccc2)CCN(C(=O)OC(C)(C)C)CC1 12477988 BAYYTJGNNNGTMC-UHFFFAOYSA-N 372.509 4.238 30 3 FIEF CN1CC[C@]2(c3cccc(O)c3)CC(=O)/C(=C/c3ccc(Cl)cc3)[C@H]1C2 13744395 YORGMIJPUNVMJR-UKWFNHDFSA-N 367.876 4.434 30 1 FIEF CC1CCC(N/C(=N\O)c2cccnc2Oc2c(F)cccc2F)CC1 72181817 VMUIICFTRMABBZ-UHFFFAOYSA-N 361.392 4.456 30 1 FIEF COC(=O)CCCC#CC#CCCCC/C=C/C#C/C=C\Br 224565556 GBLZMTKCMWRDCN-DXJSWHLASA-N 361.279 4.365 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(OC(F)(F)F)c1CO 587915020 QJGLGJAMFJODKK-UHFFFAOYSA-N 356.727 4.139 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(C)c3)[C@H](C)[C@@H]21 1772582053 KRNMQYGCWCSBHN-AQKBOCQCSA-N 368.473 4.464 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26177702 XVGLAYGZARFXSO-LPOINZMHSA-N 373.493 4.206 30 1 FIEF N#Cc1c(-c2cccnc2)cc(-c2ccc(Br)cc2)nc1N 33528541 DZNOHEUDCXNDCJ-UHFFFAOYSA-N 351.207 4.027 30 1 FIEF CCCCCCCCc1ccc(OCC(=O)Cn2cncc2C(=O)O)cc1 49762306 FQFDALRGINHAQJ-UHFFFAOYSA-N 372.465 4.132 30 1 FIEF N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cccc3Cl)n2)cc1 5932851 NFNNMVVXXITVGD-UHFFFAOYSA-N 373.203 4.168 30 1 FIEF aggregator,in-vivo N#Cc1c(-c2ccc(-c3ccccc3CO)cc2)nc2ccncc2c1O 73310291 XVZAEAACKTYAQO-UHFFFAOYSA-N 353.381 4.033 30 1 FIEF CCCCCCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@@H]1O 142288748 BWKGMCPPKSWXJI-ONTIZHBOSA-N 368.558 4.450 30 1 FIEF N#C[C@@H](C(=N)Sc1ccccc1N)[C@@H](C#N)c1nc2ccccc2s1 169715853 HWOMLSHWUKFYHI-VXGBXAGGSA-N 363.471 4.395 30 1 FIEF CCC(=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 299804617 QTTRZHGPGKRAFB-JQIVMWDVSA-N 370.533 4.497 30 1 FIEF Cc1cccc(NC(=O)Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1C 587239775 XGBCWJYXWSOGGE-UHFFFAOYSA-N 372.350 4.251 30 1 FIEF C=C1CC([C@]2(C3CCOCC3)CC(=O)c3ccc(O)c(CCC)c3O2)C1 587483301 FGMBJUMOFJJADV-JOCHJYFZSA-N 356.462 4.442 30 1 FIEF N#Cc1cc(F)ccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569971 TVYLKFAJMQERGH-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF Cc1cc(Cl)cc2c(CC=O)c([C@H](C)NC(=O)OC(C)(C)C)[nH]c12 587627094 NSXROHYDHAOWRN-NSHDSACASA-N 350.846 4.457 30 1 FIEF Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893953 LRBMPFHGTXLMSN-UHFFFAOYSA-N 350.220 4.151 30 1 FIEF CCC=CC[C@@H]1C(=O)C=C[C@@]1(CCCCCCCC(=O)O)OC(C)=O 2356710957 ASFSFFDVAZBZON-YLJYHZDGSA-N 350.455 4.215 30 1 FIEF CC1=C[C@H]2CCC3=C(O)[C@H](C)[C@@H](OC3=O)C(C)=CCC=CC(O)=C2C1=O 2356852728 QTBFSIPIEONCQB-MNVSYLFESA-N 356.418 4.004 30 1 FIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1ccc2sccc2c1 28101666 JCESTKUMCNJQIJ-UHFFFAOYSA-N 366.851 4.270 30 1 FIEF CO/N=C(/C1=NO[C@H](C)C1)c1ccccc1COc1cc(C)ccc1C 103183359 MKHJAZUMFJTUST-YFUCQSNDSA-N 352.434 4.398 30 1 FIEF COC1=CC(=O)C2=C(C[C@]3(O2)C(C)=CC[C@@H]2C(C)(C)CCC[C@]23C)C1=O 139105975 QPRNTNCJNLAVDW-YHYVQYDKSA-N 356.462 4.264 30 1 FIEF CN(C(=O)Nc1ccc2c(c1)CCN(C1CCC1)CC2)c1ccc(C#N)cc1 139384544 BMJWMQQFNQZHJP-UHFFFAOYSA-N 374.488 4.180 30 1 FIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cc(OCC3CCC3)ccc12 202398798 AJDODYKACKOFAG-UHFFFAOYSA-N 362.385 4.085 30 1 FIEF Fc1cc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c(F)c1F 587135268 WMCXXFWEKGCNTJ-UHFFFAOYSA-N 352.234 4.492 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]cc(Br)c2c1 587911152 LIYUXNWDWVJYNH-UHFFFAOYSA-N 361.626 4.387 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2sc(CCC(=O)O)nc2c1 587920485 ILVMVTZVXDDMAJ-UHFFFAOYSA-N 371.845 4.375 30 1 FIEF Cn1c(=O)cc(SC/C(O)=N/C2CCCC2)c2cc(Cl)ccc21 5066884 VIPGKEVNKQJFRF-UHFFFAOYSA-N 350.871 4.183 30 1 FIEF C[C@@H](C=O)Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)C(C)(C)C 26003536 CFRSFBTWNMSMFQ-OAHLLOKOSA-N 352.430 4.247 30 1 FIEF CCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 73140639 NJTKPVIPFAFIMO-UHFFFAOYSA-N 368.501 4.014 30 1 FIEF CCOc1ccc([C@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587524384 NLKHDIPQOZQDFV-JOCHJYFZSA-N 350.414 4.024 30 1 FIEF CCOc1cc(C=O)c(C#Cc2cc(Cl)ccc2OC)c(Cl)c1O 587899474 DYZBVPOCGUIWOB-UHFFFAOYSA-N 365.212 4.319 30 1 FIEF CCCOc1c(C#Cc2cc(Cl)ccc2OC)cc(C=O)cc1OC 587901178 ZJNOYCQGVMMUAJ-UHFFFAOYSA-N 358.821 4.358 30 1 FIEF CC(=O)O[C@@H]1C[C@@H]2C(C)(C)CCC[C@@]2(C)C2=C1C(O)=C(C(C)C)C(=O)C2=O 606577024 MNEJUZVNGNCLJU-XDEPDNQISA-N 374.477 4.071 30 1 FIEF biogenic CC[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(CCCc3c2sc(N)c3C#N)N1 962951870 PFFBNYATJYCKIR-GTJPDFRWSA-N 362.502 4.187 30 1 FIEF C[C@@H]1C[C@H]1[C@@]1(CC#N)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962952988 IVOGPCNEDFDEMH-VVFCZOMOSA-N 364.411 4.122 30 1 FIEF CSc1sc(C#N)c2c1[C@@]1(CC(C)(C)C2)NCCc2ccc(O)cc21 963329624 PVBFRSVNISVRDD-FQEVSTJZSA-N 370.543 4.409 30 1 FIEF C=C=C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@H]2C(=C)CCC=C(C)CC[C@@H]12 2356306156 FTSIEZFCVAYBNU-JKLQHZFJSA-N 372.461 4.371 30 1 FIEF COc1ccc2c(c1)CN(C(=O)c1ccc(N=[N+]=[N-])cc1O)CCS2 35283519 IOFFIOUQIPYXMB-UHFFFAOYSA-N 356.407 4.091 30 1 FIEF COc1ccc(-c2ccc3nc(CCCCCCC(=O)NO)[nH]c3c2)cc1 96914758 OMYVZPRCCVDGQZ-UHFFFAOYSA-N 367.449 4.237 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C(C)(C)F)cc2)cc1 113413842 ZCOQJERMVDNIGW-QGZVFWFLSA-N 367.464 4.280 30 1 FIEF C=CCc1cccc2[nH]c(-c3ccc(S(=O)(=O)N[C@@H](C)CC)cc3)nc12 586939733 SGTNVFGZDLHHSS-AWEZNQCLSA-N 369.490 4.035 30 1 FIEF N#Cc1cc2nc(-c3ccccc3OCc3cscn3)[nH]c2cc1C#N 587029001 DBACSFHMQHONGZ-UHFFFAOYSA-N 357.398 4.009 30 1 FIEF Cc1ccc([C@@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587734979 UFLYFGXDRDMHIL-KZULUSFZSA-N 359.242 4.198 30 1 FIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(C[C@H](C)C#N)c1cccc(F)c1 963607329 JQQOTJDSWXBYKK-DFFLPILJSA-N 368.452 4.170 30 1 FIEF Cc1ccc(-c2ccnc(N)c2/N=C/c2ccnc(NC(=O)C3CC3)c2)cc1 1857560389 BQEDONNWWPTUGF-LGJNPRDNSA-N 371.444 4.133 30 1 FIEF CCC1=CC=C[C@@H](O)CC=CCC#CCCCCc2cc(=O)cc(o2)O1 2356745026 XZVSUPMXFGXKHL-SFHVURJKSA-N 354.446 4.296 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1ccc(OC)c(OC)c1)[C@@H](C)O2 15211437 RARCBAGYWDDYQK-ZUOKHONESA-N 356.418 4.342 30 1 FIEF biogenic C=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587881224 QMMHNHZEWSLWRA-UHFFFAOYSA-N 360.240 4.052 30 1 FIEF CN1C(=O)C[C@H]2CN[C@@](c3ccccc3C#N)(C3CCCC3)c3cccc1c32 963038560 ZIRFOWGAPHGLAS-BXKMTCNYSA-N 371.484 4.045 30 1 FIEF O=C1C(N2CCN(Cc3ccccc3)CC2)=Cc2cccc3cccc1c23 1857748183 WTKRNQAWMSWNMM-UHFFFAOYSA-N 354.453 4.195 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@@H]1CC[C@@H](O)CCc1ccccc1 2356709884 ZHCXQFHXZFWVRT-ACRUOGEOSA-N 370.489 4.333 30 1 FIEF COc1ccc([C@H]2CC(=O)C=C(c3cccc(OC)c3OC)C2)cc1OC 36388280 GLPZISVSQOMDAS-OAHLLOKOSA-N 368.429 4.251 30 3 FIEF CC1=C(O)C(=O)c2c(ccc3c2C=C[C@](C)(CCCC(C)(C)O)O3)C1=O 14593422 OFIJEJBWMQKPPA-NRFANRHFSA-N 356.418 4.003 30 1 FIEF biogenic COc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1 71340588 JZJREZZAJGJQIN-VMPITWQZSA-N 363.207 4.068 30 1 FIEF C=C(C)[C@H]1/C=C/[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@H](OC(C)=O)/C2=C/[C@H](C)C(=O)C1 95912531 XSEUJTRCOWEKGS-XSVGXAOZSA-N 358.478 4.063 30 1 FIEF biogenic,in-vitro CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccccc4)[C@@H]3CC[C@@]2(C)C=CC1=O 473115898 VHYPHFKLRJGJSR-UGJIMAENSA-N 354.471 4.192 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C)C(=O)O)c(Cl)c1 587902455 VODKDLZTSSLLTF-NSHDSACASA-N 365.212 4.254 30 1 FIEF COc1c(CC=C(C)C)c(O)cc(O)c1C(=O)C=Cc1ccc(O)cc1 2356597579 MFZJQZIWPCJMCW-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF CCCCC/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)NCCO 27646053 TYRRSRADDAROSO-HCBILCPJSA-N 363.542 4.452 30 1 FIEF endogenous,in-man Cc1c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cnn1-c1ccc(Cl)cc1 587075813 MYJHVGNURMDQEV-UHFFFAOYSA-N 369.215 4.298 30 1 FIEF CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CC(C)C 653691201 BQMVEEOALLXJRC-BISOHRNISA-N 352.482 4.244 30 1 FIEF COc1cc(C(=O)/C=C/c2cccc3c2ccn3C)cc(OC)c1OC 653866663 YOTXHNIJDRYOIU-CMDGGOBGSA-N 351.402 4.100 30 1 FIEF CN1C(=O)C[C@@H]2CN[C@](c3ccccc3C#N)(C3CCCC3)c3cccc1c32 963038565 ZIRFOWGAPHGLAS-OSPHWJPCSA-N 371.484 4.045 30 1 FIEF CC1(C)OB(C2=CC[C@H]([C@@]3(C)NCCc4ccc(O)cc43)CC2)OC1(C)C 963341112 KOIXCYJSGJPIEK-KSFYIVLOSA-N 369.314 4.111 30 1 FIEF CCCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O 28538066 JOIXCEREMHWULC-MJGOQNOKSA-N 357.535 4.418 30 1 FIEF CCCC(=O)C1=CCCC[C@H]1S(=O)(=O)Cc1ccc(F)cc1Cl 40861644 IYUBMLMRBYNIRS-QGZVFWFLSA-N 358.862 4.242 30 1 FIEF CCO/C=C(/C(C)=O)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2 586993212 UXGLREBNLQJUAB-WJDWOHSUSA-N 359.381 4.118 30 1 FIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C#N)c2)cc1 1857548123 JZLQOPQKUDIUHM-OUKQBFOZSA-N 374.403 4.299 30 1 FIEF O=C1C=C/C(=C(/Cc2ccc3ccccc3n2)NNc2ccccc2)C(O)=C1 13119096 LIXKUDYEBMXPCR-LSDHQDQOSA-N 369.424 4.229 30 3 FIEF C=C[C@@]1(C)CC[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@H]3C[C@H](OC(C)=O)[C@@]2(O)C1 13329034 XFDDQORFAUPUQY-VNUCSJNSSA-N 362.510 4.057 30 1 FIEF CN(Cc1ccc(F)cc1)c1ccc2ncc(-c3ccc(C#N)cc3)n2n1 40955842 MIPVTXOQSABPPN-UHFFFAOYSA-N 357.392 4.043 30 1 FIEF CO/C(O)=C1/C(C)=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccncc1 103522647 RKFUEICSKYIUBC-IQKDLLFZSA-N 374.440 4.457 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(C#N)cc2F)N1 587725095 NGTJDWDIPGNXQZ-XYZCENFISA-N 363.205 4.223 30 1 FIEF C#CCOc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587788970 AZWPQKFQUUNIPJ-BLVKFPJESA-N 374.253 4.224 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(CNC(=O)OC(C)(C)C)ccn1 587913365 QYZAFQCOMQVNMJ-UHFFFAOYSA-N 372.852 4.168 30 1 FIEF C=CCCC=CC#CC#CCCCCCC[C@@H]1C(=O)O[C@H](C)[C@H]1OC(C)=O 2356650685 NTDKTYDCLGNEKX-BAGYTPMASA-N 370.489 4.349 30 1 FIEF CCC=CC[C@H]1C(=O)C=C[C@]1(CCCCCCCC(=O)O)OC(C)=O 2356710955 ASFSFFDVAZBZON-PXNSSMCTSA-N 350.455 4.215 30 1 FIEF CCOC(=O)C(=O)/C=C\C(Sc1ccccc1)=C(/O)c1ccccc1 100661435 DEXLVKLOWBZTRU-GNZBNVCGSA-N 354.427 4.394 30 1 FIEF C=C[C@]1(C)C[C@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@H]1OC(C)=O 238778634 IWHOZSDGDLHCCV-TZHXNMQYSA-N 362.510 4.057 30 1 FIEF C=C(C)[C@H](C)c1cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)cc(OC)c1O 299858790 GYSJOGJFFAWATO-APPDUMDISA-N 370.401 4.198 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(F)(F)C(F)(F)C(F)(F)F)O2 587382286 OHXYXQUKTSVNBD-NSHDSACASA-N 359.241 4.134 30 1 FIEF C#CCn1c(C)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c2ccccc21 587430341 GUZHIDRRISNEAF-HXOBKFHXSA-N 357.409 4.080 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(Br)cc1N 587901362 ZRWJNQKSHICAAU-UHFFFAOYSA-N 350.643 4.402 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncccc1OCCc1ccccn1 587913594 YFCGDTHNZBNLGP-UHFFFAOYSA-N 364.832 4.160 30 1 FIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C(=O)O)o1 963187611 IUSOENHBBBZBJV-RXVVDRJESA-N 358.397 4.190 30 1 FIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2cccs2)C1 1772635118 QTVVMUQUKCOFBA-GSLRVJHISA-N 374.502 4.079 30 1 FIEF CC1=C(CSC(=S)NCc2ccccc2)C(=O)c2ccccc2C1=O 1857637616 HKLXBDGTGWBRLZ-UHFFFAOYSA-N 367.495 4.190 30 1 FIEF CC(C)=CC(=O)CC(C)=CCCC1=C[C@H](c2cc(O)ccc2O)OC1=O 2356485520 JJEVWMMZVRKZMT-HXUWFJFHSA-N 356.418 4.274 30 1 FIEF CC(C)(C)c1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1 7992566 UIOXIHUCXIOCPQ-YMPZKCBVSA-N 362.469 4.099 30 1 FIEF O=C(/C=C/c1ccco1)c1cc(C(=O)/C=C/c2ccco2)c(O)cc1O 26531000 MCLWASDUFLZLDF-KQQUZDAGSA-N 350.326 4.076 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2cccnc2)cc1 62224733 HOVPLVSSKTXBLD-OAQYLSRUSA-N 368.396 4.007 30 1 FIEF C=C1C/C=C\[C@@](C)(O)CC[C@@H]2/C(=C/C=C/C(C)(C)OC)[C@@H](OC)OC[C@@H]12 157162265 DYEIOHMDQRHGAS-MOVFHMITSA-N 362.510 4.176 30 1 FIEF Fc1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1F 586909000 DEVOLLFPLNHBFU-SFHVURJKSA-N 362.420 4.491 30 1 FIEF C=CCc1cccc2nc([C@@H](CSCc3ccccc3)NC(C)=O)[nH]c12 586973867 RKJSRRRAENAZFY-LJQANCHMSA-N 365.502 4.402 30 1 FIEF N#Cc1ccc2c(C(=O)c3ccccc3I)coc2c1 587278327 OQPXYHKTZAGGMV-UHFFFAOYSA-N 373.149 4.140 30 1 FIEF C#CC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354745 RGRWTDYAEXVJGA-ZWZMAAFHSA-N 350.389 4.452 30 1 FIEF O=C(O)[C@H]1CNCC[C@H]1CCCC#Cc1ccccc1Cc1ccccc1 653735541 IUNMCWAQRZVEND-GGAORHGYSA-N 361.485 4.110 30 1 FIEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O 2356341803 XAYVLUVWBBOCRT-VHHKXPHXSA-N 358.478 4.185 30 1 FIEF CN(C)c1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2)cc1 1642044 QWNDFMRIRKGHKE-KAVGSWPWSA-N 362.473 4.074 30 1 FIEF O=C1C(Cl)=CC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21 14636414 SYPXWDVMBLGFHS-UHFFFAOYSA-N 350.757 4.489 30 1 FIEF biogenic CCCCCN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72120597 CVKODWBVGLTEHV-MRXNPFEDSA-N 368.399 4.383 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)N3CC(C)(C)C3=O)cc2)cc1 113254579 ATLHBJDCJQPPPV-SFHVURJKSA-N 361.485 4.285 30 1 FIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@@]4(C)c4oncc4C[C@@]5(C)[C@@H]3CC[C@@]21C 195048269 TULCTYRIZUZHIP-FDNKCLTLSA-N 357.494 4.209 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccccc1OC)CC2=O 587470981 XKUJOQLXZYMUQQ-OAQYLSRUSA-N 351.402 4.128 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)c3ccccc32)N1 587832686 ZXFHPYWQELJKLA-WYRIXSBYSA-N 372.237 4.119 30 1 FIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@@H]2CC[C@]2(C)[C@H](C(C)=O)CC[C@H]32)C1 2356545162 NHUDOBXYMZWEFY-ZTULREDXSA-N 372.505 4.265 30 1 FIEF COc1cccc(CO/N=C/c2c(C)nn(C)c2Oc2ccccc2)c1 28473447 QWWSQOLKXNAFIR-FYJGNVAPSA-N 351.406 4.080 30 1 FIEF N#Cc1ccc(Nc2nccc(/C(=N\O)c3ccc4ccccc4c3)n2)cc1 49069716 PSNWOIVSLSELIV-MEFGMAGPSA-N 365.396 4.472 30 1 FIEF COc1nc(-c2nc3ccccc3n2C)cc(-c2ccc(F)cc2)c1C#N 96922204 XUQSSQFCTPGKKA-UHFFFAOYSA-N 358.376 4.322 30 1 FIEF COc1ccc(/C=C/C=C/C(=O)c2cc3ccc(OC)cc3oc2=O)cc1 299830875 YROAVVYEPUIIKT-GGWOSOGESA-N 362.381 4.263 30 1 FIEF Cc1c(-c2nc3cccc(C#N)c3[nH]2)cc(Br)cc1[N+](=O)[O-] 586979679 HXKBJCLOUTXMBE-UHFFFAOYSA-N 357.167 4.081 30 1 FIEF N#Cc1cc(Br)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc2c1 587115641 TXVGFJPUTJFCLU-UHFFFAOYSA-N 367.128 4.278 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(-c3cc(C#N)ccn3)cc1)O2 587394008 PJHCKASJIXFAHL-OAQYLSRUSA-N 355.397 4.217 30 1 FIEF COc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(OC)c1C 587786990 IYDYIKAENLMDTC-UHFFFAOYSA-N 361.323 4.446 30 1 FIEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)Cc1ccccc1 587874943 KUBBAZUIUJQDIN-UHFFFAOYSA-N 358.268 4.454 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C=CC=C(C)C(=O)C[C@H]2[C@@](O)(C(C)C)CC[C@@]12C 2356792067 JGYWFEGGXKXYQG-YSFYHYPLSA-N 360.494 4.143 30 1 FIEF COc1ccc(NN=C2N=C(c3ccccc3)C(c3ccccc3)=N2)cc1 13124237 SFJWWPONMNFHRK-UHFFFAOYSA-N 354.413 4.370 30 3 FIEF C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/C[C@@H](OC(C)=O)/C(C)=C/C[C@H]12 40866015 RMBPSPOHCQUDAH-YKLLXGSJSA-N 374.477 4.030 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 58528888 XGXAKUFMJVZCRR-BTGQCZLCSA-N 352.474 4.226 30 1 FIEF Cc1c(Br)cc2nc(COc3ccc(C#N)cc3)[nH]c2c1C 587189495 CMPDIXBCGGABMA-UHFFFAOYSA-N 356.223 4.393 30 1 FIEF CCOC(=O)CC(=O)c1cc(F)cc(C#Cc2cc(Cl)ccc2OC)c1 587916019 AIIWAATVQBCGCU-UHFFFAOYSA-N 374.795 4.023 30 1 FIEF CCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(C)ccc1O 653857500 JTPRTYHCGQWTIQ-IBGZPJMESA-N 365.429 4.023 30 1 FIEF N#Cc1ccc(-n2cc(COc3ccc(-c4ccccc4)cc3)nn2)cc1 1772647984 RPKDVRSYEGVGLI-UHFFFAOYSA-N 352.397 4.385 30 1 FIEF CCC(=O)[C@]1(O)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]21C 2356644292 AJAMXPWEAPICIM-VXSFZSAOSA-N 354.490 4.171 30 1 FIEF C[C@H](C=Cc1[nH]c2ccccc2c1CCN(C)C)CC(=O)[C@@H]1OC1(C)C 2356689319 FJFWCYBQKGCHBP-VFNWGFHPSA-N 354.494 4.058 30 1 FIEF N#Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1 96901594 SVVUFNZMTNZJNC-UHFFFAOYSA-N 371.425 4.120 30 1 FIEF C=C(C)[C@@H](C)c1cc(/C=C/C(=O)c2c(O)cc(O)cc2O)cc(OC)c1O 98084873 XDMNEUBJCSHYRB-BTDICHCPSA-N 370.401 4.093 30 1 FIEF C#Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587601176 FNCXKDFLVDBBLR-NFBKMPQASA-N 356.377 4.251 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)c(C)c2N)cc1 587906736 QKCBDDMZRBLURV-UHFFFAOYSA-N 351.837 4.133 30 1 FIEF CCOC(=O)c1noc2cc(C#Cc3cc(Cl)ccc3OC)ccc12 587907196 GGGOAGCHTXQSIQ-UHFFFAOYSA-N 355.777 4.066 30 1 FIEF COc1ccc(-n2cc(C#Cc3cc(Cl)ccc3OC)c(C)n2)cc1 587909558 UNYLJSIOKNZQSV-UHFFFAOYSA-N 352.821 4.251 30 1 FIEF C=C1CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@]2(C)CC[C@@H]1OC(C)=O 2356492151 WYVJRVRCEBBUQW-CUXKYVRBSA-N 374.477 4.174 30 1 FIEF C=C1CCC2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@@H]2O[C@]2(C)CC[C@H]1OC(C)=O 2356492154 WYVJRVRCEBBUQW-XWSHUIEDSA-N 374.477 4.174 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccc(Cl)cc1)c1cccnc1)C2 299811502 AUVWHVWXONGUOB-SLFFLAALSA-N 355.869 4.454 30 1 FIEF O=[N+]([O-])c1cccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911440 YPHYODIGEFGYRV-LJQANCHMSA-N 371.437 4.121 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(C#N)cc1OC)CC2=O 587467121 CPHDGYYYFRKQHE-OAQYLSRUSA-N 351.402 4.106 30 1 FIEF N#Cc1ccc2c(c1)CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573214 SDGBFEAFUKJOIC-OFNKIYASSA-N 369.376 4.067 30 1 FIEF N#Cc1cccc2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574842 ZAZBEJSJIIHZLT-OFNKIYASSA-N 369.376 4.067 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(OCC(F)(F)F)c(C)c1 587914020 SSSPRICDYYUJOU-UHFFFAOYSA-N 355.743 4.393 30 1 FIEF CC(=O)/C=C/CCCCN1C(=O)CN=C(c2ccccc2)c2ccccc21 653905763 PGXPRONWJWIJKC-VZUCSPMQSA-N 360.457 4.186 30 1 FIEF N#Cc1ccc(N2CCC([C@H]3c4c(F)cccc4-c4cncn43)CC2)cc1 1857562678 ZBMAGUSQXOMCTO-QFIPXVFZSA-N 358.420 4.380 30 1 FIEF CC(=O)[C@@H]1CC[C@@H]2C3=C(CC[C@@]21C)[C@]1(C)CC[C@H](O)c2coc(c21)C3=O 2356415014 XHTMEDJDQDFMJW-DBRUOHSRSA-N 354.446 4.273 30 1 FIEF N#Cc1ccccc1-c1ccc(C(=O)N(CC2CC2)C[C@@H]2CCCO2)cc1 40914954 RCODJHGOJWANAW-NRFANRHFSA-N 360.457 4.256 30 1 FIEF Cc1cccc(CSc2nc(-c3ccc(F)cc3F)c(C#N)c(=O)[nH]2)c1 103223202 VIMHMVNZQQYGCW-UHFFFAOYSA-N 369.396 4.188 30 1 FIEF C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C=C[C@@]2(C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118933973 QIDUACWPQSEWSX-PJPXKQQPSA-N 352.474 4.226 30 1 FIEF COc1ccc2[nH]c(C(=O)OC(C)C)c(/C=C/C(=O)c3ccncc3)c2c1 299868436 ZYWNUOKLTFFMAO-FNORWQNLSA-N 364.401 4.033 30 1 FIEF CCCCCCCCNC(=S)n1ncc2ccc(Cl)cc2c1=O 587654134 INXPZZPLTFWOKY-UHFFFAOYSA-N 351.903 4.133 30 1 FIEF C=CCc1ccc2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2 2356284322 WXMBHKUHLKFVCT-ZUOKHONESA-N 356.418 4.342 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC=CCC2)cc1 72102413 ZENSBZRRYANBJM-UZYVYHOESA-N 355.463 4.302 30 1 FIEF CCCCCC[C@@H]1O[C@@H](OCCCC)C=C(CN2CCCCC2)C1=O 103168932 WURUGXBUGZVGSE-VQTJNVASSA-N 351.531 4.480 30 1 FIEF O=C(/C=C/c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O 103202093 ZTPOPKVSEWJHLT-JXMROGBWSA-N 371.186 4.157 30 1 FIEF COc1ccnc(Nc2ccc(Cl)c(OCc3ccccc3C#N)c2)n1 103248624 YSMFGMJUHCPPPT-UHFFFAOYSA-N 366.808 4.333 30 1 FIEF CC(C)(C)C[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568250 HBVGNIUXUOZYQB-UTKZUKDTSA-N 351.402 4.442 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587808441 GQSNJIDQNWSGCF-JDSLSITLSA-N 354.263 4.073 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27430158 CVVOKRNYDOVQPH-IIVJUJIISA-N 366.501 4.414 30 1 FIEF CCCCCCCCCCCCCCN1CC[C@@](O)(P(=O)(O)O)C1 36178362 VYEUIGPXJOJLRN-GOSISDBHSA-N 363.479 4.260 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/OC)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 40663115 XVGLAYGZARFXSO-MSIIWAFNSA-N 373.493 4.206 30 1 FIEF CC1(C)CC(=O)C2=C(C1)NC(c1cccnc1)=N[C@H]2c1ccccc1Cl 45349881 HNNXCVRPEYMWCI-IBGZPJMESA-N 365.864 4.469 30 1 FIEF N#Cc1nc(Cl)cc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587073389 HLAJWPXYZPKKSX-OAHLLOKOSA-N 372.259 4.473 30 1 FIEF COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCC#N 587507028 QISJZTHBKPAKJP-HXUWFJFHSA-N 363.413 4.183 30 1 FIEF C#CCOc1c(OC)cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587520865 GHWICJBOCFXSAZ-OAQYLSRUSA-N 362.425 4.293 30 1 FIEF C[C@@]12C(=CC(=O)[C@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1 118922718 FXLVZEFEJCTHMH-VTDZYJFSSA-N 366.501 4.306 30 1 FIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21 473107449 IXBRTQDOLWDQGE-OBGWFSINSA-N 370.493 4.221 30 1 FIEF N#Cc1cc2nc(/C=C/C(=O)Nc3ccc(F)cc3)[nH]c2cc1C(F)(F)F 587167809 XCTWPDJNCJWENK-AATRIKPKSA-N 374.297 4.244 30 1 FIEF N#Cc1ccc(OCc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)cc1 587191799 XXPKERUSUOWINT-UHFFFAOYSA-N 353.381 4.245 30 1 FIEF COc1cc2c3c(c1)O[C@H](c1ccc(-c4ccccc4C#N)o1)[C@@H](C2)C3=O 587430239 SOHRVCLDKKYPPV-AOMKIAJQSA-N 357.365 4.316 30 1 FIEF CC=C(C)C(=O)O[C@@H]1C=C(C(=O)O)CC[C@H]2O[C@]2(C)CCCC1(C)C 2356600632 RXOWAMFDTROMMX-JXXFODFXSA-N 350.455 4.023 30 1 FIEF CC=C(C)[C@H](O)[C@@H](C)C=CC=C(C)CCC=CC1=C(C)C(=O)[C@@](C)(O)O1 2356694240 XRIPEGMJVMSEPF-XJABCFGWSA-N 360.494 4.370 30 1 FIEF CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@H]5[C@]4(C)[C@H]3CC[C@@]21C 118913726 DUSHUSLJJMDGTE-DIDXYXKCSA-N 374.908 4.037 30 3 FIEF world O=C1Nc2ccc(OC(F)(F)F)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 6567528 GBVDKAFHFXJKIV-ZDUSSCGKSA-N 365.229 4.318 30 1 FIEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1)NO 49071863 OXPDHROAVUORPJ-BUHFOSPRSA-N 355.397 4.211 30 1 FIEF COc1ccc(N/N=C2/C(=O)c3ccc(Cl)c(Cl)c3N=C2O)cc1 96910606 PPZXHLOGXSDOQB-STZFKDTASA-N 364.188 4.254 30 1 FIEF COc1ccccc1Oc1ncccc1/C(=N/O)N1[C@@H](C)CCC[C@@H]1C 101823907 DANQKAYNCIVDCD-BDQOZCCRSA-N 355.438 4.281 30 1 FIEF CCN1CCc2sc(-c3cnc4[nH]c5cnc(C#N)cc5c4c3)cc2C1 139452446 GCSYCHSHITWPIH-UHFFFAOYSA-N 359.458 4.089 30 1 FIEF CC(=O)O[C@@H]1/C=C(\C)CC/C=C(\C)C(=O)C[C@@H]2[C@]1(C)CC[C@@]2(O)C(C)C 238756776 CSKGQQSOYCXIQV-SBOAHDDRSA-N 362.510 4.367 30 1 FIEF COc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(OC)c1C 587788322 XQFIEZPCUFZOQJ-UHFFFAOYSA-N 372.222 4.190 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1CCC#N 587899751 DDVFKNXRRHYJSF-UHFFFAOYSA-N 355.821 4.222 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2c(ccn2CCC(=O)O)c1 587908760 ILXZETLJLBNHKV-UHFFFAOYSA-N 353.805 4.178 30 1 FIEF CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N\CCc1ccccc1 1779849874 VSCOQLGILICHPB-LKZQPVPRSA-N 371.477 4.071 30 1 FIEF C#CCN[C@H]1CCc2c(NCc3cccc(Br)c3)cccc21 1857599521 QCCDRURSVOXTMU-IBGZPJMESA-N 355.279 4.271 30 1 FIEF C=C[C@]1(C)CC[C@H](C(=CC[C@H](O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 2356618865 MGQIOAOGJKBJTP-ZJDLJICXSA-N 364.526 4.183 30 1 FIEF CCCCCC=CCC=CC[C@@H]1O[C@@H]1CC=CCCCC(=O)NCCO 2356631422 BXHPMUQFGGSDAK-LEWJYISDSA-N 363.542 4.452 30 1 FIEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)CCC(C)(C)O2 14557888 DCKAGTTYZUDEDQ-RMKNXTFCSA-N 354.402 4.106 30 1 FIEF biogenic,in-vitro CCC[C@@H](O)/C=C/C=C/C=C/C#CC#CCCCOC(=O)c1ccccc1 40423631 XGDWMJXBOWGAFH-KHCHKIMNSA-N 362.469 4.460 30 1 FIEF C=CC(C)(C)c1cc([C@@H]2COc3c(ccc(O)c3O)C2)c(OC)cc1OC 96902671 KGAVZZUNWBEGCQ-AWEZNQCLSA-N 370.445 4.297 30 1 FIEF biogenic C#CC[S@](=O)[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@H]32)C1 299807305 WBFVEAIDIZELDZ-AZXLKLIUSA-N 358.547 4.269 30 1 FIEF CC(=O)O[C@]1(C#N)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356435943 UJVLVOCWWBXPQK-CIQOUTPZSA-N 355.478 4.344 30 1 FIEF CC(=NCc1cccnc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356828391 IGIBIRFNCJYZHF-UHFFFAOYSA-N 369.424 4.101 30 1 FIEF CC(C)(C)CN/C(=N\O)c1ccnc(Oc2ccc(F)c(Cl)c2)c1 72101696 SPXSVNMOECROGB-UHFFFAOYSA-N 351.809 4.438 30 1 FIEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN3CCCCCCC3)[C@@H]2CC1 137385801 ZYMWQPPZCWPQSX-REHNFEOISA-N 361.526 4.088 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3Cl)c(C#N)c2c1 587648472 AIWCODQCKSOZEJ-UHFFFAOYSA-N 365.241 4.417 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2C#N)N1 587726487 JBSUBQNEDJGUDM-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)o1 587912093 GFGMSTAXVXVAMW-UHFFFAOYSA-N 357.837 4.404 30 1 FIEF N#Cc1cc(NC(=O)c2ccncc2)ccc1OCc1ccc(Cl)cc1 1857629700 KQIPYMZHAMHKEM-UHFFFAOYSA-N 363.804 4.438 30 1 FIEF CC(=O)O[C@@H]1C=C(C(C)C)[C@H](O)C=C(C)CCC=C(C)CC[C@H]2O[C@@]12C 2356792058 JGTRECZODWTZSB-GXRSIYKFSA-N 362.510 4.486 30 1 FIEF CCC[C@@H](C)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 45285446 QBNHATHKLISCCY-CYBMUJFWSA-N 358.434 4.273 30 1 FIEF N=C(N)N/N=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1 64559652 UAQKKBSEFBWDBK-XFTZHWDKSA-N 370.456 4.166 30 1 FIEF CCc1ccccc1NC(=O)c1nc2c(Br)cc(C#N)cc2[nH]1 587240744 JTXCYUVWUPIGRA-UHFFFAOYSA-N 369.222 4.012 30 1 FIEF C#CCOc1cccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587795609 RLBUFEOKVSXYAD-BUXKBTBVSA-N 374.253 4.224 30 1 FIEF COc1cc(C=CC(=O)c2ccc(O)cc2O)cc(CC=C(C)C)c1O 2356501372 XHBJLRFVAGPAOY-UHFFFAOYSA-N 354.402 4.217 30 1 FIEF Cc1ccc(F)c(NC(=O)[C@@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)c1 4105190 ZFJRKHGHJVWJTA-INIZCTEOSA-N 352.409 4.393 30 1 FIEF CC(C)N(CCCc1ccc(O)c(O)c1)/C(S)=N/CCc1ccccc1 13487696 UQKLAYXIIKPJQV-UHFFFAOYSA-N 372.534 4.269 30 1 FIEF COC(=O)C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 13557669 NYKZVPFDTGQJCF-IAGOWNOFSA-N 354.446 4.112 30 1 FIEF C=CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1 13818073 JFIAJOKWMHWGNB-UHFFFAOYSA-N 368.478 4.208 30 1 FIEF CCCCCC[C@@H](C)C(=O)/C=C1/C(C(=O)OC)=C2C=C(C)OC=C2[C@@]1(C)O 14696168 AZRKTTNHSKOLMR-ZFKUNJMVSA-N 374.477 4.141 30 1 FIEF CCO[C@@H](Cc1ccc(OC/C=C(/C)C#Cc2ccccc2)cc1)C(=O)O 28122276 MFQIQMISMHBYLM-BBXQBHCASA-N 364.441 4.096 30 1 FIEF COc1cccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c1O 299826109 YYAOMQJGNOQEGG-VQHVLOKHSA-N 352.386 4.187 30 1 FIEF CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1 587038592 AECCIYAJVKZNRJ-LBPRGKRZSA-N 364.858 4.070 30 1 FIEF Cc1cc(C#Cc2nc3cc(Br)cc(C)c3[nH]2)ccc1[N+](=O)[O-] 587262352 PYEOMVJFIBBHQY-UHFFFAOYSA-N 370.206 4.250 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(C#N)c2)N1 587721942 XCBHCRUEMIIEDD-HUTHGQBESA-N 363.205 4.223 30 1 FIEF N#CCCC[C@]1(c2ccc(C(F)(F)F)cc2)NCCc2ccc(O)cc21 963353373 RJWZNLHFUURLMM-LJQANCHMSA-N 360.379 4.494 30 1 FIEF O=C1C=C(Br)c2c(Br)sc(Br)c21 1656433 GMPZNLGMGBOGRJ-UHFFFAOYSA-N 372.863 4.205 30 1 FIEF Fc1cccc(F)c1CC/N=C(\S)Nc1ccc(Br)cn1 3832005 TWONRKIIQCCNQJ-UHFFFAOYSA-N 372.238 4.063 30 1 FIEF in-vivo CCCCC/C=C\C/C=C\C/C=C\C[C@@H]1O[C@@H]1CCCC(=O)NCCO 27645997 RTDIKSCKKJORSI-RNVHPGDQSA-N 363.542 4.452 30 1 FIEF Cc1cn2cc(C(=O)N3[C@@H](C)CC[C@@H]3C)cc2c(C#Cc2ccsc2)n1 29124919 MGKRPTJDOYYMDJ-HOTGVXAUSA-N 363.486 4.117 30 1 FIEF C1=C(CS/C(=N\C2CCCCC2)NC2CCCC2)N2CCN=C2S1 49850420 OGXGHWFUPAEKDX-UHFFFAOYSA-N 364.584 4.200 30 1 FIEF CC/N=c1\c(N/C(O)=N/c2cccc(C)c2C)c(O)oc2ccccc12 103668156 RUVURSSKBJQNTJ-FXBPSFAMSA-N 351.406 4.333 30 1 FIEF C=C1CC[C@H]2[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]2(C)C[C@@H]1OC(C)=O 238754991 HNXPBBAOFWTVNW-DWQDUGRTSA-N 364.526 4.159 30 1 FIEF CC(=O)O[C@H]1C=C(C)C(=O)[C@H](O)[C@H]1/C(C)=C/C=C/[C@H](C)/C=C\CC(C)C 238772013 BIDUCWUUQWSKTB-LVEGVXHSSA-N 360.494 4.165 30 1 FIEF O=C(O)CCCC=CC[C@@H]1C(=O)C=C[C@H]1C=C[C@@H](O)CCc1ccccc1 2356606406 PBMAXTSZSCARIG-HKBOAZHASA-N 368.473 4.109 30 1 FIEF C=C[C@]1(C)C[C@]2(O)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]2C(=O)[C@@H]1OC(C)=O 2356693453 IWHOZSDGDLHCCV-OORRDAJDSA-N 362.510 4.057 30 1 FIEF CCc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(Cl)cc2)cc1CC 26492839 SIZJWDWPHDPJFX-UHFFFAOYSA-N 366.870 4.180 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/C/C=C(/C)[C@H](O)CC/C(COC(C)=O)=C/[C@@H]1O 95594393 VPBCNTHVTXZKPP-KPYULZIYSA-N 362.510 4.247 30 1 FIEF C[C@@]12Cc3cnoc3[C@]3(C)O[C@@]13CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H]1CC[C@]2(C)O 195048283 TULCTYRIZUZHIP-UBPGFROZSA-N 357.494 4.209 30 1 FIEF N#Cc1cccnc1NCc1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1 587231450 WYSOWJPRJNMNEY-UHFFFAOYSA-N 360.808 4.157 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccc(F)cc1)(c1ccc(C#N)cc1)O2 587384968 QMQVTFWLWJBFOT-HSZRJFAPSA-N 372.399 4.497 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCc3ccc(C#N)cc32)N1 587741776 PDAMJXUECFDYNB-NSPYISDASA-N 371.253 4.184 30 1 FIEF N#Cc1cc(Br)c2[nH]c(COC/C=C/c3ccccc3)nc2c1 587780765 HTKCXMZFBCKMIO-QPJJXVBHSA-N 368.234 4.427 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)NC2CCCCC2)c1 587907812 GSZLMXKLXQWIJV-UHFFFAOYSA-N 368.864 4.206 30 1 FIEF O=C(CS)NCCCCCNc1c(Cl)cc(Cl)c2cccnc12 1772642069 PXGHHURYNZAHQP-UHFFFAOYSA-N 372.321 4.170 30 1 FIEF C[C@H](NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1 73199649 WQMIQGVRKVRFTF-QMMMGPOBSA-N 372.210 4.192 30 1 FIEF COc1ccc(O)c(-c2csc(N/N=C/c3c[nH]c4ccccc34)n2)c1 95585955 CZXWXAQQDAJBDW-UFFVCSGVSA-N 364.430 4.452 30 1 FIEF O=C1N/C(=N\c2ccccc2[N+](=O)[O-])S/C1=C\c1ccccc1Cl 103221222 MQVZSRVOIJUUCY-ZROIWOOFSA-N 359.794 4.140 30 1 FIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccccc1C(F)(F)F 200830177 QUEPIZKUZBGTNO-UHFFFAOYSA-N 372.302 4.439 30 1 FIEF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(CCC=O)c1F)CC2=O 587468695 ZATDPMUYJCNHED-JOCHJYFZSA-N 370.420 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C)nn2c1NCC[C@H]2C(F)(F)F 587915236 TWSMZBIFXHGQOO-HNNXBMFYSA-N 369.774 4.172 30 1 FIEF COc1cc(C#N)c(OC)n1-c1cc(OC(C)C)c(Cl)cc1Cl 587943139 NDYVTPQNMVHJKV-UHFFFAOYSA-N 355.221 4.460 30 1 FIEF CCO[C@@H]1C[C@]2(CC[C@]3(O2)C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]23C)CO1 2356396869 YBRFRBTUTKONGW-HJWIKWMHSA-N 362.510 4.419 30 1 FIEF OCCCCCCCCCCCCCC=CC#CC=COC[C@H](O)CO 2356791407 GQNYHDQHDLGAMC-JOCHJYFZSA-N 366.542 4.103 30 1 FIEF C=CC/C=C/C/C=C/CCCCCCCC(=O)[C@]1(O)OC(=O)C=C1OC 14488396 HSXROUAAHWNUBX-NKLWYABOSA-N 362.466 4.141 30 1 FIEF endogenous,in-man CC1=C(C(=O)Nc2ccccc2C)[C@@H](c2ccco2)C2=C(CCCC2=O)N1 35996373 HIWQJAGWEWRIIP-OAQYLSRUSA-N 362.429 4.195 30 1 FIEF CSCCN/C(=N\O)c1cccnc1Oc1cccc2ccccc12 72185015 VOUSYELKOOTVBC-UHFFFAOYSA-N 353.447 4.116 30 1 FIEF N#Cc1nc(Cl)cc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c12 587073388 HLAJWPXYZPKKSX-HNNXBMFYSA-N 372.259 4.473 30 1 FIEF CCCn1c(C)cc([C@]2(CC#N)CC(=O)c3cc(C)cc(N)c3O2)c1C 587389124 JEZYMJGRMAZLEV-NRFANRHFSA-N 351.450 4.180 30 1 FIEF N#C[C@H](c1ccccc1)[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567198 BZWXZWBZQJNFCY-PERKRYKHSA-N 357.365 4.030 30 1 FIEF Cc1ccoc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572193 UFIDOKNYAQRPGX-LAUBAEHRSA-N 361.353 4.064 30 1 FIEF N#Cc1c(-c2cccc(F)c2)[nH]c2c1c(Br)cc1n[nH]cc12 587622269 HQZHINOABMDWII-UHFFFAOYSA-N 355.170 4.484 30 1 FIEF Cc1ccccc1[C@]1(C#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587729039 BRSNWZZKHQOFSL-SGTLLEGYSA-N 359.242 4.198 30 1 FIEF C=C(C)CO[C@@H]1CC[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587808439 GQSNJIDQNWSGCF-FABXCBLPSA-N 354.263 4.073 30 1 FIEF COc1ccc(C(=O)/C=C/c2cc(F)c(O)c(Cl)c2)c(OC)c1OC 653873561 YZRKVJJXPZORMS-GQCTYLIASA-N 366.772 4.107 30 1 FIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCC(C)C)cc2)nc1C 1772623877 CIEQCQYYLFQDIJ-OEAKJJBVSA-N 373.526 4.141 30 1 FIEF COc1ccc(CNc2nnc(Cl)c3ccc(C#N)cc23)cc1Cl 4199948 CMKOKNGHDDWVKW-UHFFFAOYSA-N 359.216 4.429 30 1 FIEF N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)n1 28570061 AZLLXOVNVMQRNP-UHFFFAOYSA-N 365.318 4.349 30 1 FIEF Cc1c(N)nc(Nc2ccc(C#N)cc2)nc1[C@H](C)c1c(F)cccc1F 73294256 NLLCUFSLYCPCOQ-LLVKDONJSA-N 365.387 4.413 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccc(Cl)cc1)c1cccnc1)C2 100101499 AUVWHVWXONGUOB-UFYCRDLUSA-N 355.869 4.454 30 1 FIEF CCS[C@H](C)CC1CC(=O)C(/C(CC)=N/OC/C=C/Cl)C(=O)C1 136999460 YWTHVAKOGDVEOS-LSWMWVFTSA-N 359.919 4.218 30 1 FIEF C=C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34C=CC(=O)O4)[C@H]12 261144490 NPQJUXZKYVHMNY-BUDYZGGTSA-N 352.474 4.392 30 1 FIEF N#Cc1cc2nc(-c3cc(F)c(F)c(N)c3F)[nH]c2cc1C(F)(F)F 587137083 SADQZTURWPOCMK-UHFFFAOYSA-N 356.229 4.120 30 1 FIEF Cc1cc(-c2[nH]c3c(C(=O)O)cccc3c2C#N)c(C)n1CC(F)(F)F 587638309 WIWJDHKLLNZFHA-UHFFFAOYSA-N 361.323 4.385 30 1 FIEF COc1ccc(Br)cc1/C=C1\Oc2cccc(OC)c2C1=O 653850958 AFDQDRVSTUEDGB-DHDCSXOGSA-N 361.191 4.083 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@](C)(OC(C)=O)CCC(=O)C[C@@H]1C 2356677503 RSHXWLJDIFMEHT-BODCUSISSA-N 362.510 4.319 30 1 FIEF CCCCCCCC=CCC[C@H](O)[C@@H](Cc1ccc(O)cc1)NC(C)=O 2356804988 ZNDCJQXJFYPCOV-YADHBBJMSA-N 361.526 4.497 30 1 FIEF C/C=C(/CC)C[C@@H](CC)C(=O)N/C(N)=N\C(=O)[C@@H](CC)C/C(=C/C)CC 14823483 ZSZIXCDEUHZLAH-ZOOCVZEGSA-N 363.546 4.489 30 1 FIEF CCCCCCCCCCCCCC(=O)N[C@H](CC(=O)O)C[N+](C)(C)C 43706337 CZOPUYAZYWUXGH-LJQANCHMSA-O 371.586 4.353 30 1 FIEF C=CCN(C)[C@H]1CCCC[C@H]1N(C)C(=O)c1ccc(Cl)c(Cl)c1 58511614 GDNBLUZXQJUKDW-DLBZAZTESA-N 355.309 4.494 30 1 FIEF COc1ccc(Oc2cc(/C(=N/O)N3[C@@H](C)CCC[C@@H]3C)ccn2)cc1 72101967 JXEIBXWDBREKAK-CNUFQKHZSA-N 355.438 4.281 30 1 FIEF C=CC(C)(C)c1cc(OC)c(OC)c2c(=O)c3cccc(OC)c3oc12 95919238 IQVVWOPFAXMZPK-UHFFFAOYSA-N 354.402 4.436 30 1 FIEF biogenic,in-vitro COc1ccc(/C=C\C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1OC 587279911 TZTQYNNIKNTPCZ-CLTKARDFSA-N 353.330 4.254 30 1 FIEF C[C@H]1Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884849 SOUSOEDSOUNWHN-ZDUSSCGKSA-N 374.267 4.027 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc(F)cc1F 587893043 KNISMWGQYNRKND-UHFFFAOYSA-N 372.173 4.121 30 1 FIEF CCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 19867250 QLCYSVYRXFUBPX-CIJMEZBMSA-N 354.450 4.479 30 1 FIEF C=C(C)[C@H]1CCC(C)=CCC[C@]2(C)O[C@H]2CCC(COC(C)=O)=C[C@@H]1O 299816377 XHPIEOZMYVAMEY-MLNNCEHLSA-N 362.510 4.487 30 1 FIEF N#Cc1ccc(OCc2nc3cc(Cl)cc(Br)c3[nH]2)cc1 587191280 SIBVYACGFRHKKN-UHFFFAOYSA-N 362.614 4.429 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(C#N)cc2F)N1 587725093 NGTJDWDIPGNXQZ-VVVCHXIZSA-N 363.205 4.223 30 1 FIEF Cc1ccccc1NC(=O)[C@@H](C)SC1=CC(=O)c2ccccc2C1=O 28457774 GTNCYKONCLPMLM-CYBMUJFWSA-N 351.427 4.018 30 1 FIEF CCCCCCCCCCOC(=O)CCCCCN1C(=O)CCC1=O 84688699 GQZVFXWVMMPYEI-UHFFFAOYSA-N 353.503 4.380 30 1 FIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cccc(OC)c1 100703823 YDSOPTJIKPPZCL-IBGZPJMESA-N 353.418 4.233 30 1 FIEF CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1C(=O)OCC 169308227 BCAVMEOIRNBPOQ-UHFFFAOYSA-N 360.410 4.126 30 1 FIEF C[C@]1([C@@H](C#N)c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573541 ZNOQBCFQVBUDLG-KPDCDPCYSA-N 371.392 4.420 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587732313 KXJXGRYAZXLOHR-GTNSWQLSSA-N 363.230 4.181 30 1 FIEF CC(=O)c1cc(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882945 OWTQNUWNQHCCOP-UHFFFAOYSA-N 374.267 4.215 30 1 FIEF O=C1C(O)=C(c2c[nH]c3ccccc23)C(=O)C(O)=C1c1cc2ccccc2[nH]1 2356722977 VJGCFPXBFOFGSG-UHFFFAOYSA-N 370.364 4.039 30 1 FIEF O=C1C(Nc2ccc(-c3ccc(Cl)cc3)cc2)=CC(=O)c2ncncc21 2382254976 PVRHSWIROBGXQB-UHFFFAOYSA-N 361.788 4.172 30 1 FIEF CC[C@@H](C(=O)Nc1ccc2cc(C(=O)NO)sc2c1)c1ccccc1 28900027 RRHNDQPNOZYWGS-OAHLLOKOSA-N 354.431 4.153 30 1 FIEF CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 40952117 MVBYGXGTVIRVQD-HXUWFJFHSA-N 363.442 4.237 30 1 FIEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1)NO 49125714 JEBDCKAINDLRQN-BUHFOSPRSA-N 369.424 4.270 30 1 FIEF C=C1C[C@@]23CC[C@@H]4[C@](C)(C(=O)NCCCN)CCC[C@@]4(C)C2=CC[C@@H]1C3 103213990 JVFODDLEDKFJKN-NQDIBGKZSA-N 356.554 4.341 30 1 FIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(C)=O)CC[C@H]4[C@@H]3C[C@@H]3O[C@@]32C1 139024161 JRCRFBRVIWOWLF-VJGTYEEMSA-N 374.521 4.297 30 1 FIEF C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 238767758 ATCZBWGXHBXQTF-LPUQRJMRSA-N 364.526 4.018 30 1 FIEF CSc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)N(C)C2=O)cc1 473129467 GXVFVMXTOTVBIW-UHFFFAOYSA-N 373.477 4.225 30 1 FIEF Cc1cc(C)cc([C@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587604607 XIDHCBUGKOSGON-OFNKIYASSA-N 374.392 4.065 30 1 FIEF CN1CCc2c(Br)cccc2[C@]12CCCc1ccc(C#N)cc12 963289687 QPTNFMLHRFFKQM-FQEVSTJZSA-N 367.290 4.389 30 1 FIEF C#CCN1c2cc(C)cc(C)c2[C@@]23CCN(C(=O)OC)[C@@]12CCCCC3=C 1772655591 QUZSWYUZJXXKRR-XZOQPEGZSA-N 364.489 4.293 30 1 FIEF N#Cc1cccc(-c2ccc3c(c2)N(Cc2ccccc2)C(=O)COC3)c1 74375246 QXAOEMMPQGSFSI-UHFFFAOYSA-N 354.409 4.289 30 3 FIEF C=CCOc1nc(-c2ccc3c(c2)OCO3)cc2ccc(OC)c(OC)c12 103278285 WXHSOPQHDRDMTM-UHFFFAOYSA-N 365.385 4.213 30 1 FIEF C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]2CC[C@@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12 261077235 BBPIYWKWDHEGML-OHZMXFMFSA-N 354.490 4.306 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587421913 OFAQEHIHZYILMS-YRNRMSPPSA-N 353.805 4.162 30 1 FIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]ccc2c1 587888354 GUOAJSOMHGIQDH-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1C(F)F 587892593 UVQZKJQWQIDKHV-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 1857546826 PYZKAWLWEDFDBE-UYAOXDASSA-N 367.832 4.106 30 1 FIEF CC(=O)[C@H]1CC[C@@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CCC(=O)C=C1C[C@H]3N1CC1 1857622103 FNKWWXZAIWNFFS-PBJBAIGCSA-N 355.522 4.018 30 1 FIEF O[C@H](C#Cc1ccc2cc(-c3n[nH]c4cccnc34)[nH]c2c1)C1CCCC1 66075378 KJIJZFFBFDJUFT-HXUWFJFHSA-N 356.429 4.009 30 1 FIEF COCCc1ccc(Oc2cc(C)nc(Nc3ccc(C#N)cc3)n2)cc1 96928895 LFEXQPFYQXQYQT-UHFFFAOYSA-N 360.417 4.382 30 1 FIEF CCOC(=O)C(=O)C/C=C(/Sc1ccccc1)C(=O)c1ccccc1 169712683 CWFLWAXBVVMXEY-NBVRZTHBSA-N 354.427 4.068 30 1 FIEF CC(C)Oc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br 587249141 JMERBUKSKAODOU-UHFFFAOYSA-N 371.238 4.233 30 1 FIEF C=CCN=c1[nH]c(C)c([C@@]2(C)CC(=O)c3ccc(O)c(CCC)c3O2)s1 587495897 VHNNCZHAXFSVKS-HXUWFJFHSA-N 372.490 4.010 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC#N)(c2ccco2)N1 587733600 OVAKFXXVQFYAHH-GTNSWQLSSA-N 363.230 4.263 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(-c2ccccc2)nc2ncccn12 587912338 LWRFSPWQWMRABW-UHFFFAOYSA-N 359.816 4.458 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 38987053 XFKPSXUCNGWGQH-KWJDJSIKSA-N 359.466 4.034 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@@H](C)CC[C@@H]2C)c(OCc2cccc(F)c2)n1 72182772 NGNRVOKJZDVUOL-WFJSBRMJSA-N 357.429 4.117 30 1 FIEF COc1cc2c3c(c1)O[C@@](C[C@H](C)C#N)(c1ccccc1F)[C@@H](C2)C3=O 587428172 XPBRDCAPWVXKQV-SAZGQGMLSA-N 351.377 4.027 30 1 FIEF Cc1cccc(C)c1[C@]1(C=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587603969 SRPSRBUWLRTLEI-OFNKIYASSA-N 374.392 4.065 30 1 FIEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878492 HMHLSBMHFYGONF-UHFFFAOYSA-N 374.267 4.215 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(NC(=O)C(C)(C)C)c(C)c1 587909300 OIRDZXVWUCLDLF-UHFFFAOYSA-N 356.853 4.436 30 1 FIEF COc1ccc(Cl)cc1C#Cc1csc(C(=O)O)c1Br 587919027 PIVZVKCAGFFOAA-UHFFFAOYSA-N 371.639 4.271 30 1 FIEF COC(=O)[C@H]1C(O)=C(/C=N/c2cccc3ccccc23)C(=O)CC1(C)C 101570459 ZYTUYIMXECTBIT-FNLSEGDXSA-N 351.402 4.142 30 1 FIEF C=CCN1C(=O)[C@@]2(O[C@@H](C)CC3=CCC[C@@H]32)c2c(Br)cccc21 169354701 RUTZFVNVRSJPBL-PJFSTRORSA-N 374.278 4.322 30 1 FIEF C=C(C)COc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1 299821718 GHZXRPDRESSQBQ-FMIVXFBMSA-N 366.413 4.278 30 1 FIEF Cc1cc(C#Cc2nc3cc(F)cc(C(F)(F)F)c3[nH]2)ccc1[N+](=O)[O-] 587261650 DZGUPTHTNJIZLB-UHFFFAOYSA-N 363.270 4.337 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(C(F)F)c1 587891964 IWUUWRTVXHZDAE-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(OC(C)C)c(OC)cc1C=O 587900422 LYDCXMDUNKMFHD-UHFFFAOYSA-N 358.821 4.357 30 1 FIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCOCC3)c2O)c1 1857749075 AJWRNODCRXKZIV-UHFFFAOYSA-N 365.473 4.054 30 1 FIEF CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C 2356317986 HHOPZZNLTLSBAF-CBOKZWGASA-N 358.478 4.019 30 1 FIEF C[C@@H]1[C@@H]2C[C@H](C[C@H]2C(=O)OCC(F)(F)C(F)(F)C(F)(F)CF)[C@H]1C 2356707031 FYSNYPWBZSTKIQ-QUARPLMYSA-N 364.301 4.333 30 1 FIEF COc1ccccc1-c1n[nH]nc1C1=CC(=O)C[C@H](c2ccc(F)cc2)C1 61921107 QGIQRKYGLVLNRQ-CQSZACIVSA-N 363.392 4.150 30 3 FIEF CCOC(=O)[C@H](CS)n1c(-c2ccccc2)cc2c1CC(C)(C)CC2=O 28873204 UKTSIIHWEAQRBJ-SFHVURJKSA-N 371.502 4.344 30 1 FIEF CCCC[C@@]12CCC(=O)C(Br)=C1c1ccc3n[nH]nc3c1C2 34055168 GDXSIURHFVXLSM-KRWDZBQOSA-N 360.255 4.160 30 1 FIEF COc1ccc2c(CN3CCC(C#N)CC3)cc3cc4c(cc3c2c1)OCO4 43019048 UQTQKRIKFMFHAE-UHFFFAOYSA-N 374.440 4.466 30 1 FIEF CC1=C(C)C(=O)C([C@@H](CCCCCC(=O)O)c2cccnc2)=C(C)C1=O 100033803 DTTLUQGMHTYYCT-KRWDZBQOSA-N 355.434 4.005 30 1 FIEF C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)NCc1ccccc1 145692442 BHOIUKUCMCAJGO-UHFFFAOYSA-N 364.228 4.023 30 1 FIEF Cc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c(C)n1 586910978 UOBGMHGFSNSFFQ-HXUWFJFHSA-N 355.482 4.224 30 1 FIEF Cc1ccc(Cc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1C(F)(F)F 587095366 VCFZEQXODCRPJE-UHFFFAOYSA-N 350.731 4.401 30 1 FIEF CCOC(=O)c1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccc(C#N)cc1 587624717 PTHJMSGPFXLMGD-UHFFFAOYSA-N 366.804 4.409 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(C#N)c2)N1 587732011 MNCYUDKOUDXECN-HUTHGQBESA-N 363.205 4.223 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CCCC2)N1 587734713 SPUDJVSFZICQCY-GTNSWQLSSA-N 351.263 4.422 30 1 FIEF Cc1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587896997 SJHLBMSMHUHCQU-UHFFFAOYSA-N 352.286 4.382 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N2CCC[C@@H](N)C2)c(C)c1 587903954 WMQJCGPBMHXQIS-HXUWFJFHSA-N 368.908 4.293 30 1 FIEF COc1cc(O)c(C(=O)C=Cc2cccc(Br)c2)c(OC)c1 2356425171 HULOKJPQNJZXKY-UHFFFAOYSA-N 363.207 4.068 30 1 FIEF COC1(OC)CC[C@]2(C)[C@H](C1)C(=O)C=C1[C@@H]3CC[C@H](C(C)=O)[C@@]3(C)CC[C@@H]12 2356786577 AXWFOQMABDNGAW-KFTRMCEUSA-N 374.521 4.323 30 1 FIEF CCCCCCCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1 49881450 WEQRIEHHHCUSOX-LJQANCHMSA-N 365.495 4.468 30 1 FIEF Cc1nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2o1 587890256 XMIRTMRGFVRZLD-UHFFFAOYSA-N 373.239 4.153 30 1 FIEF CCOC(=O)/C=C/c1ccc(F)cc1C#Cc1cc(Cl)ccc1OC 587916191 FFXSBQIXOGSQJP-YRNVUSSQSA-N 358.796 4.464 30 1 FIEF CC(=O)OC[C@@]1(O)CC[C@@H](/C(C)=C\CC=C(C)C)[C@H]1[C@H]1C(=O)C=C[C@H]1C 34741817 OXJCRLPBDYVRRB-FOELDNEQSA-N 360.494 4.001 30 1 FIEF N#Cc1ccc(Nc2nccc([C@@H](O)c3ccc(Cl)c(Cl)c3)n2)cc1 72116354 ZPNAPZNKEUHRCW-KRWDZBQOSA-N 371.227 4.480 30 1 FIEF CCCCCCC(C)(C)C1=CC(=O)C2=C(OC(C)(C)c3c[nH]nc32)C1=O 103290096 XRDIITMVNDBOHN-UHFFFAOYSA-N 356.466 4.461 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@@H]3C[C@H]3C)cc2)cc1 261153798 PMCMVIAXYIKEMC-IEGUWTFLSA-N 361.485 4.188 30 1 FIEF COC(=O)c1cc(Cl)c2[nH]c([C@H](C)Oc3ccc(C#N)cc3)nc2c1 587189450 CDYUHULKRDZSIQ-JTQLQIEISA-N 355.781 4.015 30 1 FIEF N#C[C@H](c1ccccc1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567197 BZWXZWBZQJNFCY-GTCCEBARSA-N 357.365 4.030 30 1 FIEF CCc1nc2cnc3ccc(Cl)cc3c2n1[C@H]1CCO[C@@H](CC#N)C1 1857541075 JJHOHPOGCOEIHB-KBPBESRZSA-N 354.841 4.434 30 1 FIEF O=C1CSC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)N1 1857559383 VCBOTAMRPLWXSS-AWQFTUOYSA-N 368.849 4.041 30 1 FIEF C=CCSc1nsc(NC(=O)Nc2ccc(Br)cc2)n1 1857570029 OBFGTZOSXXXWQP-UHFFFAOYSA-N 371.285 4.223 30 1 FIEF COc1ccc2c(c1)CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857583041 UQRIAFPBMWYSFN-MHWRWJLKSA-N 368.429 4.324 30 1 FIEF N#Cc1ccc(-c2cc(-c3ccc(C(N)=O)cc3)cc(-c3cnco3)n2)cc1 1857768807 IXZFNHWHQQEPPC-UHFFFAOYSA-N 366.380 4.041 30 1 FIEF C=C1C[C@H](O)[C@H](C=C[C@H](O)CCCCC)[C@@H]1CC=CCCCC(=O)O 2356589241 VKEJXDXJUFQESA-WTGUMLROSA-N 350.499 4.238 30 1 FIEF CC(=O)[C@@H]1[C@@H](N2CC2)C[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 58593676 AJTIMAJVSIBUNA-LQWMXYHQSA-N 355.522 4.018 30 3 FIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27430150 CVVOKRNYDOVQPH-ZBEHMABRSA-N 366.501 4.414 30 1 FIEF Cc1ccc(/C(=N/O)N2CCCC2)c(Oc2cccc3c2CCCC3)n1 72184488 JSLQKUHLEOZMML-ATJXCDBQSA-N 351.450 4.293 30 1 FIEF CN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccncc1)c1ccc(Cl)cc1)C2 100101508 DIBVZPGQLTVEMJ-UFYCRDLUSA-N 355.869 4.454 30 1 FIEF CCC1=C(O)c2c(oc(-c3ccc(O)cc3)cc2=O)C(CC)(CC)C1=O 102226006 LRHAZKCWDSTDHO-UHFFFAOYSA-N 354.402 4.332 30 1 FIEF C=CCc1cccc2nc(-c3c[nH]c(=N)nc3-c3ccccc3Cl)[nH]c12 587061771 YIONYJUOKIUAMI-UHFFFAOYSA-N 361.836 4.481 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2C#N)N1 587726489 JBSUBQNEDJGUDM-XYZCENFISA-N 363.205 4.223 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1ccc(OC)c(OC)c1)[C@H](C)O2 15211446 RARCBAGYWDDYQK-RBZFPXEDSA-N 356.418 4.342 30 1 FIEF biogenic C=CCn1c(SCC)nc2c(c1=O)C(C)(C)Cc1ccc(OC)cc1-2 103240825 GYBNUOJEKKWWOJ-UHFFFAOYSA-N 356.491 4.051 30 1 FIEF COc1ccccc1[C@H](ON=C1C[C@@H]2CC[C@H](C1)N2C)c1ccccc1 169325272 ZMPQZDBYPBLWRG-XQBPLPMBSA-N 350.462 4.414 30 1 FIEF N#CC[C@@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587333314 CJTGJTRIMNEPQQ-IRLDBZIGSA-N 374.371 4.094 30 1 FIEF COc1cc2c3c(c1)O[C@@](C[C@@H](C)C#N)(c1cccc(F)c1)[C@@H](C2)C3=O 587426319 CDXVLLAAQKAPDH-CNBXIYLPSA-N 351.377 4.027 30 1 FIEF Cc1ccoc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572192 UFIDOKNYAQRPGX-DYESRHJHSA-N 361.353 4.064 30 1 FIEF COc1nc(Sc2ccc(Cl)cc2)nc(-c2ccc(C#N)cc2)n1 1857567638 FWXWEMOGSXUTJL-UHFFFAOYSA-N 354.822 4.223 30 1 FIEF NC(=S)N/N=C(/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1 6808504 YCDLIADNLQNFRV-HTQUAAPTSA-N 350.274 4.244 30 1 FIEF CCCCCCCCN(C(=O)Cc1ccc(Cl)cc1)[C@H](CC)C(N)=O 43411663 IOVLUWWGCMHGAO-GOSISDBHSA-N 366.933 4.336 30 1 FIEF CCCCCCCC/C=C/C/C=C/C/C=C/CC(=O)N[C@@H](CO)C(=O)O 49881860 BUQMWPRMMMHOTH-CJLWGKJASA-N 365.514 4.138 30 1 FIEF CCOC(=O)C(=O)/C=C\C(Sc1ccccc1)=C(\O)c1ccccc1 210775390 DEXLVKLOWBZTRU-WUNLZOIISA-N 354.427 4.394 30 1 FIEF C=CC(=C)CC[C@@H]1[C@@](C)(O)C[C@@H](O)[C@@H]2[C@@](C)(COC(C)=O)CCC[C@@]12C 238766922 MRXATOOQJXMMFT-HJEMKOJISA-N 364.526 4.016 30 1 FIEF N#Cc1ccc(Nc2nccc(=NCc3cccc(C(F)(F)F)c3)[nH]2)cc1 473247522 FALWMVDCTFVSQJ-UHFFFAOYSA-N 369.350 4.145 30 1 FIEF N#Cc1ccc(Nc2nccc(=NCc3ccccc3C(F)(F)F)[nH]2)cc1 473248335 MYVWCMFPBDWRFS-UHFFFAOYSA-N 369.350 4.145 30 1 FIEF Clc1cncc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911399 XOZCWLBZOFRGCB-GOSISDBHSA-N 361.873 4.261 30 1 FIEF C#Cc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(F)c1 587713302 BXPNYZUYXINWII-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C2CCOCC2)c1 587904448 MGNRQFNRQMLSPY-UHFFFAOYSA-N 354.833 4.358 30 1 FIEF COc1cccc2cc3c(nc12)[C@@](CCC#N)(c1ccccc1F)NCC3 963061693 XNPSTVTWDXKIOY-JOCHJYFZSA-N 361.420 4.076 30 1 FIEF C=C=C[C@H](OC(C)=O)C1=CO[C@H](OC(C)=O)[C@@H]2C(=C)CCC=C(C)CC[C@@H]12 2356306158 FTSIEZFCVAYBNU-VXSCBNMQSA-N 372.461 4.371 30 1 FIEF CC1=C(O)S[C@](C)(/C=C(\C)C=C(Br)Br)C1=O 26662598 XCEPLIXQMFYHGH-MVIFTORASA-N 368.090 4.428 30 1 FIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2c2ccccn2)cc1 58568826 HEWQWUUXRBLYKO-OAQYLSRUSA-N 368.396 4.007 30 1 FIEF C=C1C(C)(C)[C@@]23CC[C@@]1(C)C(=O)c1cccc(OCOC)c1[C@@H]2OC(=O)O3 101353365 FUZGTFBJOUAHQI-IOMROCGXSA-N 372.417 4.195 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]21CCC(=O)O1 118932911 XGXAKUFMJVZCRR-LJLRXSKBSA-N 352.474 4.226 30 1 FIEF COc1ccc2c(c1)C(=O)/C(=C/C=C/c1cc(OC)c(OC)c(OC)c1)C2 169310179 WPQGJVJQDBUWSD-OWRQJNCQSA-N 366.413 4.100 30 1 FIEF CC1(C)[C@@H]2CC[C@@]1(C)C(O)=C2/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169365705 IXAHOLYBTZTTCP-QGHFNLSRSA-N 360.370 4.169 30 1 FIEF C[C@@]12C=C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253634545 PUBMHJJMCXSVQD-HQCQNFTQSA-N 350.458 4.002 30 1 FIEF C=CCc1cccc2nc(-c3cnn4cccc(Br)c34)[nH]c12 587007003 ULEYDNZTLIILBM-UHFFFAOYSA-N 353.223 4.369 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(F)(F)C[C@@H]2C#N)N1 587722104 QSKZKJSRVUMEIM-ZYSBLVPFSA-N 373.216 4.277 30 1 FIEF COc1cc(Br)c(/C=C2\Oc3ccccc3C2=O)cc1OC 1772582267 YUPMAKHLVBELAR-PXNMLYILSA-N 361.191 4.083 30 1 FIEF CCCC(=O)C1=C(O)[C@@H](C(=O)OC)C(C)(C)C/C1=N/CCc1ccccc1 1779849875 VSCOQLGILICHPB-QSSXUJFUSA-N 371.477 4.071 30 1 FIEF COC(=O)CCCC#CC#CCCCCC=CC#CC=CBr 2356560788 GBLZMTKCMWRDCN-UHFFFAOYSA-N 361.279 4.365 30 1 FIEF CCCCCCCC=CCC[C@@H](O)[C@H](Cc1ccc(O)cc1)NC(C)=O 2356804981 ZNDCJQXJFYPCOV-FCHUYYIVSA-N 361.526 4.497 30 1 FIEF N#Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1 14945209 ZHCONWQJKAVEGQ-UHFFFAOYSA-N 368.396 4.113 30 1 FIEF COCC(=O)O[C@@H]1C#CCCCCC#C/C1=C\c1cccc2ccccc12 27877554 MTPIYIZFIDUFHB-ZGZCKBCJSA-N 358.437 4.362 30 1 FIEF CCCCCCCCCCCCCCOC(=O)[C@@H]1CC(=O)O[C@H]1CO 36079849 YHAJQFWQXDADHR-MSOLQXFVSA-N 356.503 4.155 30 1 FIEF N#CCCC(=O)[C@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1 82064853 YGZNFRJFEKKETE-SFHVURJKSA-N 370.836 4.050 30 1 FIEF CCOC[C@]12C[C@H]3[C@@H](C)CC[C@@H]3[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370519 FCMQKSBNKZGDCZ-FTZIEDBYSA-N 357.494 4.272 30 1 FIEF C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC1(CC1)[C@@]21C=CC(=O)O1 261189544 YOVQILQTFYDVHU-UFMMEHHESA-N 352.474 4.370 30 1 FIEF C#CCOc1cccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587789589 CXKIJEYLWAOJSL-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF C=CCC1=C[C@]2(OC)[C@H](C)[C@H](c3ccc4c(c3)OCO4)O[C@]2(OC)CC1 2356695910 BIOOBLCSDJRYEN-MSPZUWAUSA-N 358.434 4.147 30 1 FIEF Clc1ccc(CO/N=C2/c3ccccc3OC[C@H]2n2ccnc2)cc1 34655194 BXXORGFNDKNXKB-LLWUOSFCSA-N 353.809 4.091 30 1 FIEF N/C(=N\CC1CCCCC1)c1c(Nc2ccc(Cl)cc2)s[nH]c1=O 34802624 WOBDOOBPYKHKGX-UHFFFAOYSA-N 364.902 4.119 30 1 FIEF CCN(Cc1ccc(C(=O)NO)cc1)c1ncc(-c2ccc(C)cc2)s1 45259464 ZVLFKQXYWNYYOJ-UHFFFAOYSA-N 367.474 4.264 30 1 FIEF CC1(C)CC(=O)C(C(=S)SCCO)=C(Nc2ccc(Cl)cc2)C1 84670169 YJBOBUBOYIMHFS-UHFFFAOYSA-N 369.939 4.448 30 1 FIEF C[C@H](C#N)c1cccc(-c2nc3cccc(I)c3[nH]2)c1 587189225 ZYYVDBVCTXKMHA-SNVBAGLBSA-N 373.197 4.462 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2occ(O)c2c1 587886543 KNTZPADTYZRORV-UHFFFAOYSA-N 374.223 4.156 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(CCC(=O)O)c2c1 587907248 HKHIETFYQDUFQE-UHFFFAOYSA-N 353.805 4.247 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)c(C=O)c1 587914494 HGKIMWSLAMJKNN-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF COc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2O)cc1O 2356466790 SQSGXNYYRZEYPR-UHFFFAOYSA-N 354.402 4.348 30 1 FIEF Cc1nc2c([nH]1)C(O)=C(Cl)/C(=N\c1ccc(Cl)cc1Cl)C2=O 27179357 LPEIQOPLNJUNLK-KEBDBYFISA-N 356.596 4.459 30 1 FIEF CC[C@@]1(c2cccc(OC(C)=O)c2)O[C@]1(CC)c1cccc(OC(C)=O)c1 29227727 VVZCJGTYBNYPAP-SZPZYZBQSA-N 368.429 4.478 30 1 FIEF O/N=C(/c1ccnc(Oc2cccc3ccccc23)c1)N1CCSC1 72186391 YRIFFXHOZCINID-VZCXRCSSSA-N 351.431 4.169 30 1 FIEF Cc1c([C@@H](C#N)c2ccccc2)cnn(Cc2cccc3ccccc23)c1=O 73329938 WELHBSDOXWPFOZ-QFIPXVFZSA-N 365.436 4.409 30 1 FIEF C=C[C@@H](C)[C@@H](OC(=O)Nc1ccc(OC)cc1)c1ccc(OCCO)cc1 95785349 JWACHYPBKAPOMH-FOIQADDNSA-N 371.433 4.178 30 1 FIEF N#Cc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587556654 YUWXKWTVMJIOBD-GHTZIAJQSA-N 361.328 4.106 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)C[C@H](C)C(=O)O)c1 587904650 SVNWGSSSGSRRLV-ZDUSSCGKSA-N 356.805 4.042 30 1 FIEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccccc4cc3c(=O)c3cccc2c31 1772603161 BADGIWJKLKLAIP-PKTZIBPZSA-N 353.425 4.022 30 1 FIEF COC(=O)CCCC#CC#CC=CCCCCC#CC=CBr 2356622830 NJEMPHLDPZLATA-UHFFFAOYSA-N 361.279 4.365 30 1 FIEF CC1=C(OCCCCCCCCCCN2CCOCC2)[C@@H](C)SC1=O 28338923 UNHYWWPGLPMAGI-GOSISDBHSA-N 369.571 4.392 30 1 FIEF CCCCCCCCCCCCCC(=O)O[C@@H](CO)[C@H]1CCC(=O)O1 34800432 BEHAKHOFPZFCNZ-MSOLQXFVSA-N 356.503 4.297 30 1 FIEF CC(C)(C)c1ccc(OC[C@@H]2CN(c3cccc(C#N)c3)C(=O)O2)cc1 49113098 YFJUDGZIRPWFBS-IBGZPJMESA-N 350.418 4.260 30 1 FIEF in-vitro CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(C)C)cc1 101726700 SDJUOIRLMNUNEV-PMIVHWTLSA-N 354.450 4.124 30 1 FIEF O=[N+]([O-])c1ccc(/C=N/c2nc3ccccc3n2Cc2cccc(F)c2)o1 103280192 AWRIGMRCUPAMTP-SRZZPIQSSA-N 364.336 4.476 30 1 FIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@]3(COC(C)=O)O[C@@H]3C[C@H]12 147181618 FZPXORVKUGLVCP-GSXXAAKUSA-N 374.477 4.032 30 1 FIEF C#CCCOc1ccccc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587477687 DWZIONXEEIEYKU-OAQYLSRUSA-N 350.414 4.453 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2C2(C=CC(=NCl)C=C2)N1 587704910 LBTIJNJOZOWDFF-HJULIUOESA-N 355.638 4.039 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(C#Cc2ccccc2)N1 587814968 JKBUEAZCIAFXTE-BFUOFWGJSA-N 358.254 4.389 30 1 FIEF N#Cc1nc(Nc2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)n1 1772649888 JHBWZAZXNHVXMK-UHFFFAOYSA-N 362.359 4.250 30 1 FIEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(-c3ccccc3)cc2)cc1 6948632 SHEARHMNYNGJJR-UHFFFAOYSA-N 366.442 4.377 30 1 FIEF C=C(C)[C@H](CC[C@](C)(O)[C@@H]1CC[C@@]2(C)CC=C(C(C)=O)C[C@H]12)OC(C)=O 85999707 YGEUWLOZGLFPDL-BDHVOXNPSA-N 362.510 4.367 30 1 FIEF biogenic C=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 238789728 VMORCWYWLVLMDG-PDVVVKSYSA-N 372.461 4.059 30 1 FIEF Nc1ccc2nc(SC3=C(O)C[C@@H](c4ccccc4)CC3=O)[nH]c2c1 299832931 MJBQIDQBUSDEPK-GFCCVEGCSA-N 351.431 4.154 30 1 FIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccc(OC)cc21 474609679 SKEUGFVBNZMNNX-XDJHFCHBSA-N 370.493 4.221 30 1 FIEF COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1ccc(Cl)cc1)[C@@H](C2)C3=O 587421911 OFAQEHIHZYILMS-RZQQEMMASA-N 353.805 4.162 30 1 FIEF CC1(C)CCC[C@H](C#N)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587574179 VRKWCYDTJHKVCV-JVJLVOBOSA-N 363.413 4.442 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2)N1 587732432 LOELXDKFIJWGAJ-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587893021 JYCIRYASRVERDQ-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2nc(C)c(N)c2C)cc1 587906136 RXBBZHLBSJRLFI-UHFFFAOYSA-N 365.864 4.192 30 1 FIEF C[C@H](C=Cc1[nH]c2ccccc2c1CCN(C)C)CC(=O)[C@H]1OC1(C)C 2356689318 FJFWCYBQKGCHBP-QVKFZJNVSA-N 354.494 4.058 30 1 FIEF N/C(=N/O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 12404525 ZFVNRRWIZWCNRG-UHFFFAOYSA-N 373.391 4.039 30 1 FIEF CC1(C)O[C@H]1CC[C@@]1(C)O[C@@H]1COc1c2ccoc2cc2oc(=O)ccc12 14859297 NARMSCOFUYUPNJ-CSODHUTKSA-N 370.401 4.033 30 1 FIEF C/C(=N\O[C@H](Cn1ccnc1)c1ccc(F)cc1F)c1ccccc1F 27552067 FZDRNOXQMCTDAO-NZYROCMPSA-N 359.351 4.483 30 1 FIEF N#Cc1c(N2CCc3ccccc3C2)cc(-c2ccc(Cl)cc2)oc1=O 28120885 YKBUXMQWPOGXRT-UHFFFAOYSA-N 362.816 4.395 30 1 FIEF O=C(Nc1cccc(C(F)(F)F)c1)NC(C(F)(F)F)C(F)(F)F 68574905 DYGYRLKBUGDWKV-UHFFFAOYSA-N 354.172 4.320 30 1 FIEF biogenic C/C(=N\Cc1ccco1)c1c(C)nn(-c2nc3ccccc3s2)c1O 101507501 KVZKQRJHGIFKAM-YBFXNURJSA-N 352.419 4.098 30 1 FIEF CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)cc1 113409680 MJVCUHOEFQFLPL-GOSISDBHSA-N 361.485 4.332 30 1 FIEF N#Cc1cc2[nH]c(C(=O)Nc3ccccc3Cl)nc2cc1C(F)(F)F 587060264 IPDXAMGXVMECFP-UHFFFAOYSA-N 364.714 4.359 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cccc(Br)c1)O2 587378057 RQUAOEIBRLTKET-GOSISDBHSA-N 371.234 4.114 30 1 FIEF Cc1cc(F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893384 QXOQTEUFTVOQDR-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF COc1ccc(CCCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1OC 587927297 RYHLHBMOTWVOGZ-UHFFFAOYSA-N 355.825 4.280 30 1 FIEF C/C(=C/CC/C(C)=C\C(=O)C[C@]1(C)CCc2cc(O)cc(C)c2O1)CO 1857644156 IYWKCXXBLCNUEK-MIDUXASESA-N 358.478 4.409 30 1 FIEF O=C(Nc1ccc(F)cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574930 OVIKBCPSWUUVID-UHFFFAOYSA-N 372.162 4.373 30 1 FIEF biogenic COc1cc(OC)c(C(=O)/C=C/c2ccc3c(ccn3C)c2)c(OC)c1 72122834 UEWUBGYKYPDRFE-SOFGYWHQSA-N 351.402 4.100 30 1 FIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@]1(C)OC3=C(C[C@]21C)C(=O)C(OC)=CC3=O 85932783 ONFNUJPYNGMFOX-CIQXWFTPSA-N 356.462 4.264 30 1 FIEF biogenic CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCC3(C)CC3)cc2)cc1 113413640 UPWUPKXMMCYFDH-SFHVURJKSA-N 361.485 4.332 30 1 FIEF C=C[C@]1(C)O[C@@]2(C)CC[C@@H]3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]2C[C@H]1O 238773986 RQAKPAGNCKWNAV-LMIIEUPDSA-N 364.526 4.255 30 1 FIEF CC1(C)[C@H]2CC[C@]1(C)C(O)=C2C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 299812873 IXAHOLYBTZTTCP-YVEFUNNKSA-N 360.370 4.169 30 1 FIEF N#CC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341477 XVHWSNVLHCTSAZ-AVXBSWCMSA-N 351.377 4.343 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(C#N)c2)N1 587716147 JBQLWTMLEWHOFM-XYZCENFISA-N 363.205 4.223 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccs3)[C@H](C)[C@@H]21 1772576951 DAQUJJFLVAFMJE-BYWIBYEGSA-N 360.475 4.218 30 1 FIEF C/C(=N\OC(=O)c1ccc(Br)cc1)c1nc2ccccc2o1 1857641494 JNDKXRBBCIYVNS-VXLYETTFSA-N 359.179 4.171 30 1 FIEF COc1ccc(CNC(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CC#N)C=C2C)cc1 2356307940 FSWAGLIKVZLHNV-SVFBPWRDSA-N 354.494 4.470 30 1 FIEF CC1(C)C=CC(=O)[C@](C)(CCOc2c3ccoc3cc3oc(=O)ccc23)O1 2356378206 AHBMPTNGWQONOL-NRFANRHFSA-N 368.385 4.001 30 1 FIEF C=C(COc1ccc(OC)cc1)CSc1ccc(OCC(=O)O)c(C)c1 40401517 DRVFLYFIXCWZCU-UHFFFAOYSA-N 374.458 4.194 30 1 FIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Oc2noc3cc(Cl)ccc23)[C@@H]1O 40873667 HMESFDASGINKAR-SJORKVTESA-N 370.792 4.005 30 1 FIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 103520530 VZABCEQFMGLCOR-PMIVHWTLSA-N 371.433 4.075 30 1 FIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)c3ccccn3)cc2)cc1 113413691 UTAMDLNKIOIZBH-GOSISDBHSA-N 370.452 4.371 30 1 FIEF COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccccc1)c1ccccc1 169721338 VHFBRGVGYQFUOZ-WBCOUHNMSA-N 370.408 4.330 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)NC(C)(C)C)c1 587904463 MNMKTACDZJKLMH-UHFFFAOYSA-N 355.865 4.206 30 1 FIEF CCOc1ccc([C@@]2(CC#N)NCCc3c(OC)ccc(Cl)c32)cc1 963257631 LZIYYDXJKYETAB-HXUWFJFHSA-N 356.853 4.050 30 1 FIEF C=C(C)[C@H](O)CCC(C)=CCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC 2356680288 BVPWFRDKPLQOKL-DOTOQJQBSA-N 362.466 4.369 30 1 FIEF CCCCCCCCc1ccc(CC[C@@H](N)CCS(=O)(=O)O)cc1 36178143 ATISRFOLHJLTMH-LJQANCHMSA-N 355.544 4.127 30 1 FIEF CC(C)(C)c1cc2c(N/N=C/c3ccc4c(c3)CNC4)ncnc2s1 45349823 SVRVSTQNBUTOFF-LIMNOBDPSA-N 351.479 4.038 30 1 FIEF COCCN(/C(=N\O)c1ccnc(Oc2ccc(Cl)cc2)c1)C(C)C 72181390 UGMHXERZMMSCOX-UZYVYHOESA-N 363.845 4.020 30 1 FIEF CCN(CC)CCN1N=C(c2ccc(F)cc2)CC2=C1CC(C)(C)CC2=O 169334254 OFCLEFJJHGFFJI-UHFFFAOYSA-N 371.500 4.221 30 1 FIEF C=C[C@@](C)(O)CC[C@@]1(C)[C@@H]2CC(=O)C=C(C)[C@]2(C)C[C@@H](OC(C)=O)[C@@H]1C 238760015 ZYDDINYGSDKLJE-GZTKFQDCSA-N 362.510 4.223 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1Br)O2 587377689 OXZITIYCNILLKY-SFHVURJKSA-N 371.234 4.114 30 1 FIEF C#CCCOc1ccccc1[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587477685 DWZIONXEEIEYKU-NRFANRHFSA-N 350.414 4.453 30 1 FIEF C[C@@H](C#N)c1c(-c2cccnc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623977 VBHPMBHNLQDIEI-VIFPVBQESA-N 366.222 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N1CCCCC1 587901820 VFTXIEOLPQHHAI-UHFFFAOYSA-N 353.849 4.375 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc([N+](=O)[O-])c1 587904292 HQHXEERCWXWMGE-UHFFFAOYSA-N 366.598 4.419 30 1 FIEF CCCc1nnc(-c2cncc(C#Cc3cc(Cl)ccc3OC)c2)o1 587907967 JDIMWWBGDSUWFP-UHFFFAOYSA-N 353.809 4.146 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(NC(C)C)c(F)c1F 587915498 SKULWDJOWICBIN-UHFFFAOYSA-N 350.796 4.429 30 1 FIEF COc1ccc(CCCc2nc3cc(C#N)cc(Cl)c3[nH]2)c(OC)c1 587929491 VFBKKTHFZFLDBL-UHFFFAOYSA-N 355.825 4.280 30 1 FIEF C=CC[C@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863014 MCYLZDZLWSDIFK-IIBYNOLFSA-N 359.466 4.423 30 1 FIEF CO[C@H]1CCCc2[nH]c(=Nc3ccc(C#N)c(C(F)(F)F)c3)sc21 1857648543 VRADIJHFYPHIIK-ZDUSSCGKSA-N 353.369 4.223 30 1 FIEF COc1cc(CC[C@H](C)O/C(S)=N/CCc2ccccc2)ccc1O 13489507 VBILYAUGNODXMW-HNNXBMFYSA-N 359.491 4.267 30 1 FIEF C[C@@H](Oc1ccc(Oc2cnc3ccc(N=[N+]=[N-])cc3n2)cc1)C(=O)O 29471111 FCCQCOFRQZIUGP-SNVBAGLBSA-N 351.322 4.216 30 1 FIEF CC1(C)CCc2cc(C(=O)/C=C/c3cccc([N+](=O)[O-])c3)c(O)cc2O1 95590271 GLEPLTDADLSOSP-VOTSOKGWSA-N 353.374 4.300 30 1 FIEF COc1ccc(-n2c(O)c(/C=N/c3ccccc3)c3ccccc3c2=O)cc1 169686874 JVFNNBVEROVMBT-BUVRLJJBSA-N 370.408 4.456 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(CCCC(=O)c3ccc(Cl)cn3)nc2c1 587081617 DFXLZMGZSNWSJG-UHFFFAOYSA-N 359.216 4.342 30 1 FIEF COc1cc2c3c(c1)O[C@H]([C@@H](C#N)c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O 587424250 YMXBLQKEDGOMRQ-JMERFSKESA-N 374.223 4.425 30 1 FIEF N#Cc1cccc2c1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574898 ZPIWXANIFNXEAZ-OFNKIYASSA-N 369.376 4.067 30 1 FIEF C=CCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1NC(=O)OCC 587623163 MQNHTGAVQIJVEM-UHFFFAOYSA-N 363.215 4.104 30 1 FIEF C#Cc1ccc(F)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587716191 JFBIGWWOXNPDIQ-MGNBDDOMSA-N 362.217 4.332 30 1 FIEF C=C(C)[C@@H]1C=C[C@@H](C)C(=O)[C@H]2C[C@@H](C)[C@@H](OC(C)=O)C2=C[C@@H](C)C(=O)C1 1857643870 XSEUJTRCOWEKGS-SSUBBHKFSA-N 358.478 4.063 30 1 FIEF C=C(CC)[C@H](C)C[C@@H]1C[C@H](C)C[C@@H](C)C(=O)C[C@@H](O)C(C)=CC(=O)O1 2356519860 RNCFACHXZBAPGG-AOVVWZQQSA-N 350.499 4.223 30 1 FIEF O=C1C=C2CCN(C(=O)Nc3ccccc3)C[C@@]2(Cc2ccccc2)CC1 28953602 LKHDKJXFRSAATH-QHCPKHFHSA-N 360.457 4.443 30 1 FIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCC)cc1 103543366 NGTIWLURNLUMCN-SRIJWZPRSA-N 355.434 4.457 30 1 FIEF Cc1ccc([C@@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587734978 UFLYFGXDRDMHIL-KPZWWZAWSA-N 359.242 4.198 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(Cl)c1 587894435 JWEOZWRSRMICTF-UHFFFAOYSA-N 370.638 4.496 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCOCC2)cc1Cl 587900232 KZJNSKVAJLLYPC-UHFFFAOYSA-N 362.256 4.238 30 1 FIEF C=CCc1ccc(OCc2cn(Cc3ccc(Cl)cc3)nn2)c(OC)c1 1857634268 GJUHIPLQBLUGMP-UHFFFAOYSA-N 369.852 4.296 30 1 FIEF CC1(C)C=Cc2c(ccc(C(=O)C=Cc3ccc4c(c3)OCO4)c2O)O1 2356392992 WKEIAFLNVZWDKU-UHFFFAOYSA-N 350.370 4.201 30 1 FIEF O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CCCCC1 72180331 MAMMSJPYIKIQKF-QJOMJCCJSA-N 369.318 4.052 30 1 FIEF C=C(CNC(=O)C(=O)CCCCCCCCCCCCCC)C(=O)OC 85893988 KKPVWVCAEGUMSO-UHFFFAOYSA-N 367.530 4.492 30 1 FIEF biogenic Cc1oc(-c2ccsc2)nc1Cc1nc2cc(Cl)nc(C#N)c2[nH]1 587026424 FBKHWGGKUYGZTO-UHFFFAOYSA-N 355.810 4.099 30 1 FIEF COc1cc(C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878835 VZTMLHPYZWKGOI-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF C=C1[C@@H](NC)CC[C@@]23C[C@]24CC[C@]2(O)C[C@H](CC)C(=O)C[C@@]2(C)[C@@H]4CC[C@@H]13 1857535623 FCYFFIJKQYHZHH-UGJFBPTISA-N 371.565 4.247 30 1 FIEF COC(=O)[C@@]1(CC=C(C)CCC=C(C)CC=C(C)C)C[C@@H](O)C=CC1=O 2356728027 XEIUHZXJBBVURZ-UGKGYDQZSA-N 360.494 4.455 30 1 FIEF N#Cc1ccnc(Nc2ccc(Oc3ncccc3-c3ccncn3)cc2)c1 138893185 UMINZWVDTVMQTI-UHFFFAOYSA-N 366.384 4.341 30 1 FIEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccc(O)c21 169344598 AZXXXUWFWXYTDV-LSCVHKIXSA-N 365.385 4.174 30 1 FIEF COC(=O)Nc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587244009 VBCGBWUVUDHAQG-UHFFFAOYSA-N 360.295 4.299 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CCCC=O)(Cc1ccc(F)cc1)O2 587383355 AYFFOKGLCRVMFB-OAQYLSRUSA-N 355.409 4.032 30 1 FIEF C[C@@H]1CCC/C1=N\N=C1/SCC(=O)N1Cc1cccc2ccccc12 653793206 LKQZUHQBHPHKTL-CVCWMIBBSA-N 351.475 4.447 30 1 FIEF CCCCCCC=C[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H]1CCC(=O)O1 2356312395 WYNWDLKQENOXRK-PGRDOPGGSA-N 372.461 4.142 30 1 FIEF Cc1ccc(-n2c(SCC#N)nc3sc(C)c(C)c3c2=O)cc1C 28949248 NKGSZSQZPMNZTB-UHFFFAOYSA-N 355.488 4.297 30 1 FIEF CN(C(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1 68575629 MKJVSSQOSOGKCJ-UHFFFAOYSA-N 353.184 4.323 30 1 FIEF biogenic COc1c(/C=C\C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O 95912837 RETRVWFVEFCGOK-TWGQIWQCSA-N 354.402 4.217 30 1 FIEF biogenic,in-vitro Cc1cc(C)n2cc(CSc3nc(-c4ccccc4)cn3CC#N)nc2n1 113421125 ZZUNVRXZOYEJBS-UHFFFAOYSA-N 374.473 4.026 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccccc2cn1 587889764 XMWZULVVHLSIRG-UHFFFAOYSA-N 369.251 4.252 30 1 FIEF CCOC(=O)c1cc(Cl)cc(C#Cc2cc(Cl)ccc2OC)c1N 587900463 PKLFOZMYAQBJGB-UHFFFAOYSA-N 364.228 4.161 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2n[nH]c(C)n2)c(Cl)c1 587902373 SRABEQRXDZXUTA-UHFFFAOYSA-N 358.228 4.495 30 1 FIEF COc1ccc(/C=C/Cc2nc3cc(C#N)cc(Cl)c3[nH]2)c(OC)c1 587928364 AQFRJMCFQVMVAN-ONEGZZNKSA-N 353.809 4.361 30 1 FIEF Cc1ccc(O)c([C@@H]2c3ccccc3CCN2[C@@H](C#N)c2ccccc2)n1 963192463 JKYFICGXSBPYFN-REWPJTCUSA-N 355.441 4.308 30 1 FIEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccn1 13802164 ILAFZQLQCWVDDO-KRWDZBQOSA-N 369.896 4.106 30 1 FIEF Cc1ccc(/C(=N/O)NCc2ccccc2)c(Oc2cccc(F)c2)n1 72103013 WFYATRQCQHOYRI-UHFFFAOYSA-N 351.381 4.247 30 1 FIEF N#C[C@@]12CC(c3ccoc3)(c3ccoc3)[C@H](c3ccccc31)c1cccc[n+]12 100722157 GFIYDSRZLLDPAP-PKTZIBPZSA-N 365.412 4.263 30 1 FIEF C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1c[nH]cn1 253687709 AQOMKZOLSRMOLZ-IZSQZSJDSA-N 354.494 4.129 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3ccnc4[nH]cc(Br)c34)nc2c1 587003590 MSSNKJTWWWEULR-UHFFFAOYSA-N 372.613 4.394 30 1 FIEF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736039 YJOCVXCBWCKNSD-BBATYDOGSA-N 359.242 4.392 30 1 FIEF Cc1ccc(S(=O)(=O)N/N=C2\C[C@@H](C)OC3=C2CCCCCC3)cc1 6004984 NGAANMDZZOSQAT-UDJKBAMHSA-N 362.495 4.046 30 1 FIEF N#Cc1ccc(-c2ccc3cc(CCN4CCC[C@H]4CO)ccc3c2)cc1 28901271 CFEZMRAKKACDRJ-DEOSSOPVSA-N 356.469 4.378 30 1 FIEF O=C(Cc1ccc(CCCCc2ccc(C(F)(F)F)cc2)cc1)NO 140677195 SAYYBXPMTQQSCX-UHFFFAOYSA-N 351.368 4.319 30 1 FIEF Fc1cc2[nH]c(CCn3ccc(C(F)(F)F)n3)nc2cc1C(F)(F)F 587117754 GRYDLIITCCGRBS-UHFFFAOYSA-N 366.240 4.179 30 1 FIEF C#Cc1ccccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587816315 WJURMMGVGVCBPT-BLVKFPJESA-N 358.254 4.367 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)s2)N1 587845729 FNBLEXIXTOWONT-FVMDXXJSSA-N 365.271 4.319 30 1 FIEF CCOC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cccc2[nH]1 587911556 VSAKIDAGDISFPC-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF COC(=O)c1c(F)cc(C#Cc2cc(Cl)ccc2OC)cc1Cl 587915777 VVROXAQEVBMHGV-UHFFFAOYSA-N 353.176 4.328 30 1 FIEF COc1ccc(Cl)cc1C#Cc1c(C=O)csc1Br 587919032 PLKFJWXBNBQCCD-UHFFFAOYSA-N 355.640 4.385 30 1 FIEF COc1cccc(C2(c3nc4cc(Cl)nc(C#N)c4[nH]3)CCCC2)c1 587931124 LTMKCMPIHMGRFH-UHFFFAOYSA-N 352.825 4.352 30 1 FIEF CC#Cc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 587952824 CHAIWSTWSIYXGA-UHFFFAOYSA-N 361.298 4.345 30 1 FIEF C=C1C[C@H](O)[C@H](C=C[C@H](O)CCCCC)[C@H]1CC=CCCCC(=O)O 2356589240 VKEJXDXJUFQESA-WCIQWLHISA-N 350.499 4.238 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@@H](C)[C@H](C)O)OC(=O)C=C(C)CO 2356794491 HXWLYLCHHNHLDQ-SBUWESJJSA-N 354.531 4.262 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccccc2)cc1 7992591 YZLNTXPCAPBKHZ-FVVNPNPHSA-N 362.469 4.099 30 1 FIEF C=C(C)[C@H]1Cc2c(cc(OC)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437106 AVNUGKHJJQCBSR-FZKQIMNGSA-N 368.429 4.008 30 1 FIEF biogenic COc1ccc(/C=C(\F)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1F 40576342 QAUIQRAAZYPKJH-ZSOIEALJSA-N 364.344 4.053 30 1 FIEF CCN[C@H](c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccccc1Cl 169350582 VFRFJCDKCCUDIE-IBGZPJMESA-N 363.852 4.444 30 1 FIEF Cc1ccc(-c2nc3cccc(I)c3[nH]2)cc1C#N 587187985 LPCOYCCMLFTZCE-UHFFFAOYSA-N 359.170 4.015 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(C(=O)O)n2C)cc1 587906363 BULUEOQYSUPDKT-UHFFFAOYSA-N 365.816 4.452 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(C(F)(F)F)c1C(=O)O 587914036 UAPPZGKCHMPHQH-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CCCC(=O)O)s1 587921140 UXHKIWVOEBPMCD-UHFFFAOYSA-N 362.834 4.248 30 1 FIEF Cc1ccc(/N=C(\O)c2cn(C)c(=O)c3c2c2ccccc2n3C)cc1F 3907596 RNAIKMBIECNDRO-UHFFFAOYSA-N 363.392 4.114 30 1 FIEF O=C(O)CCCCCCCCCC#C/C=C/[C@H](O)CCCCC(=O)O 26578778 LXZDAVAXLZQBAE-MDNBWPLSSA-N 352.471 4.147 30 1 FIEF CCCN(CC(=O)NCCc1ccccc1)c1ccc(C#N)c2ccccc12 45202015 LIFBCSUZFSIHNW-UHFFFAOYSA-N 371.484 4.287 30 1 FIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSC2)cc1 72183457 ROYLHWUDGJFOCW-MNDPQUGUSA-N 361.492 4.046 30 1 FIEF CC(=O)O[C@H]1C=C(C)C(=O)[C@H](O)[C@H]1/C(C)=C/C=C/[C@H](C)/C=C/CC(C)C 149061335 BIDUCWUUQWSKTB-WRVTXMNOSA-N 360.494 4.165 30 1 FIEF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cn1 587247941 YWNFUTLQFXAMMB-UHFFFAOYSA-N 353.813 4.135 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1CCC1=CC(=O)O[C@@H]1OC 2356570996 CCQUMGRREHBGFZ-JXCHDGQWSA-N 362.466 4.086 30 1 FIEF C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]1(C)O[C@H]21 2356641438 PTHKHRXTRBUUGO-AIYVTKCESA-N 374.477 4.030 30 1 FIEF CC(C)(C)c1ccc(O[C@H]2C=C[C@@H](C#Cc3ccccc3)O[C@@H]2CO)cc1 7992567 UIOXIHUCXIOCPQ-AKIFATBCSA-N 362.469 4.099 30 1 FIEF CC(C)[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)O)c(Cl)c1Cl)C2 27880971 HTTZFXPVGAIWGL-GOSISDBHSA-N 369.244 4.402 30 1 FIEF Cc1noc(C)c1/C(O)=N/c1ccc2nc(-c3cccc(Cl)c3)nn2c1 82078645 QSCDZWUAHBRVOL-UHFFFAOYSA-N 367.796 4.291 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@@](C)(Cl)[C@H](O)CC/C(CO)=C/[C@@H]1O 95593388 ULCXHSSDMPWXNN-MBLIOJPPSA-N 356.934 4.117 30 1 FIEF CC/N=c1\c(/N=C(\O)c2cc(Cl)ccc2OC)c(O)oc2ccccc12 103668161 LCRVOPWAHXJCDS-PGMHBOJBSA-N 372.808 4.357 30 1 FIEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1O 587441499 KRDKERPPVOUACK-ZHRRBRCNSA-N 366.413 4.017 30 1 FIEF N#Cc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1 1212660159 IQAUJZMOCHCELK-UHFFFAOYSA-N 363.764 4.444 30 1 FIEF COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@H]3C[C@@]2(C)O4)C1=O 2356783506 LOKXHUZRSBFWGD-ZLUZWTFRSA-N 358.478 4.139 30 1 FIEF N#CCCC(=O)[C@@H](Cc1ccccc1Cl)NC(=O)OCc1ccccc1 82064854 YGZNFRJFEKKETE-GOSISDBHSA-N 370.836 4.050 30 1 FIEF COc1cc(/C=C/C(=O)c2ccc(N3CCCC3)cc2)cc(OC)c1OC 103276245 KDQPHZDFVGLNSG-IZZDOVSWSA-N 367.445 4.209 30 1 FIEF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586963679 QERHEFOENSGCKO-GFCCVEGCSA-N 359.842 4.135 30 1 FIEF Cc1c(F)ccc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c12 587120545 OFHIUUOZJWQSAJ-UHFFFAOYSA-N 352.213 4.438 30 1 FIEF COc1cccc2cc3c(nc12)[C@](C)(/C(=C\c1ccccc1)C(C)=O)NCC3 963046229 IPDVFBJLPVJEEE-HAKLDRHFSA-N 372.468 4.277 30 1 FIEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2c[nH]c3ccccc23)c(OC)c1 1772601313 PJPUPVHJHWXLAX-BNFZFUHLSA-N 363.413 4.489 30 1 FIEF CC(=CCC(C)C)[C@H](O)[C@H](C)C=CC=CC=CC1=C(C)C(=O)[C@](C)(O)O1 2356697294 CEFLFJSAQJIEGR-BSLALVQMSA-N 360.494 4.226 30 1 FIEF CC(=Nc1ccc(N)cc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356827836 IQBLJZLSVWKXAR-UHFFFAOYSA-N 369.424 4.419 30 1 FIEF CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccccc2)C1=O 13559379 MPNAYBIVFGUCRJ-UHFFFAOYSA-N 370.470 4.117 30 1 FIEF CCN(CC)CC#CCC[C@](O)(c1ccccc1)C1SCCCS1 13821805 AOGYCVNCWAGEND-FQEVSTJZSA-N 363.592 4.196 30 1 FIEF CO/C1=C/C(=O)CCc2cc3c(c(c2)Oc2ccc(cc2)CC1)OCO3 38298324 NWTJXPAQAQXTRQ-LDADJPATSA-N 352.386 4.186 30 1 FIEF CC1(C)C[C@H](NC(=S)Nc2cccc(C#N)c2)c2cc(F)ccc2O1 45349686 SVXRPXPNIGGEQX-INIZCTEOSA-N 355.438 4.286 30 1 FIEF COc1ccc(C(=O)N2c3ccccc3Oc3cc(C#N)ccc32)cc1O 72107763 IQBCGEKPMZGLBD-UHFFFAOYSA-N 358.353 4.357 30 1 FIEF in-vivo CCC[C@H](C)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119886 ZJOZLVFAGKQOBG-LRDDRELGSA-N 368.399 4.381 30 1 FIEF CO/N=C(\c1ccccc1COc1cc(C)ccc1C)[C@H]1CC(C)=NO1 103184606 VHKKPSMMOZMFQI-VLMSHNLISA-N 352.434 4.398 30 1 FIEF N#Cc1ccc(-c2nc3cc(Br)c(F)c(F)c3[nH]2)cc1F 587143471 UICCFQIAYDXJKM-UHFFFAOYSA-N 352.113 4.281 30 1 FIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(Cl)cc1F)[C@@H](C2)C3=O 587425308 BNLIVROAQZPCNR-IFXJQAMLSA-N 357.768 4.044 30 1 FIEF COc1cc(N)c(C#Cc2cc(Cl)ccc2OC)cc1Br 587900913 WHXIZKJGAOBSJS-UHFFFAOYSA-N 366.642 4.102 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(C(OC)OC)oc2c1 587910139 LRMFTADUGGIBND-UHFFFAOYSA-N 357.793 4.181 30 1 FIEF COc1cc(C(=O)/C=C(\C)c2ccc(N(C)C)cc2)cc(OC)c1OC 29570410 XCCKKCUTNNQPQX-SDNWHVSQSA-N 355.434 4.065 30 1 FIEF O=C(CC12C[C@H]3C[C@H](C1)CC(c1ccc(Br)cc1)(C3)C2)NO 101666116 OODXONPFVQGFEJ-LGBHXNNWSA-N 364.283 4.183 30 1 FIEF CC(=O)O[C@H]1/C=C(C(C)C)/C=C\[C@@](C)(O)CC/C=C(/C)CC[C@@H]2O[C@@]12C 195079224 HVKLCFQGBOCFBB-UCLZLJDKSA-N 362.510 4.486 30 1 FIEF Clc1ccnc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586908957 DCNBYTYIHOBVMN-QGZVFWFLSA-N 361.873 4.261 30 1 FIEF Cc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569838 MLJDLYAJBJZWST-NZQKXSOJSA-N 371.392 4.471 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(=C/F)C(F)(F)F 587892397 GNFKKIUCFGKVLY-NTMALXAHSA-N 354.130 4.071 30 1 FIEF CC[C@H](C#N)[C@]1(c2ccncc2)c2ccsc2CCN1Cc1cccnc1 962999331 QOCPAZXZEGYTRG-GCJKJVERSA-N 374.513 4.390 30 1 FIEF CN(C)CCCOc1cc(/C=C/C(=O)c2ccc(Cl)cc2)ccc1O 1857617538 AZDMWGWGKIIKSY-ONNFQVAWSA-N 359.853 4.272 30 1 FIEF C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO 2356806506 VUKPNDVBRSXSFD-QKUWSGOFSA-N 352.515 4.471 30 1 FIEF O=C(NCCCCCC/N=C/c1cc(Cl)ccc1O)c1ccccc1O 45392963 IVCCDIUOKJQCRU-HYARGMPZSA-N 374.868 4.161 30 1 FIEF Cc1nc(C#Cc2cc(Br)cc(Br)c2)cs1 71295970 FWXCHAMXBMLXBD-UHFFFAOYSA-N 357.070 4.376 30 1 FIEF O/N=C(\NCc1cc(F)ccc1F)c1cccnc1Oc1ccc(F)cc1 72184229 XQKXACUZTPRDRT-UHFFFAOYSA-N 373.334 4.217 30 1 FIEF C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H](C(C)(C)C(=O)OC)[C@@]2(C)CC(=O)O)O1 85721714 CHEGJYHNAVXFGQ-UGSUJBKMSA-N 366.498 4.207 30 1 FIEF biogenic CC(C)(C)OC(=O)N1CCC[C@@H](c2[nH]c3cc([N+](=O)[O-])ccc3c2C#N)C1 587648486 FRVLYUHIYNXNLQ-GFCCVEGCSA-N 370.409 4.062 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccccc12 587889524 YPAJPCYLPACEKJ-UHFFFAOYSA-N 357.240 4.185 30 1 FIEF CCCC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)O 587902142 LUKZDJIMBXGMJA-UHFFFAOYSA-N 371.820 4.185 30 1 FIEF CCNCCNc1cc(-c2cccc(F)c2)c(C#N)c2nc3ccccc3n12 1772633128 DQUXWNWKEKXFQO-UHFFFAOYSA-N 373.435 4.187 30 1 FIEF CC=CC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](CC(=O)CCCCCCC)C2 2356681899 KEBWHEAOCGBCRK-JTSKRJEESA-N 360.494 4.433 30 1 FIEF CCCCCCCCN1N=N[C@H]2[C@H]1[C@H]1C[C@H]2N(C(=O)OC(C)(C)C)O1 2356740703 FHSVQRUYSFZORQ-KLHDSHLOSA-N 352.479 4.090 30 1 FIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc(C)c([N+](=O)[O-])c(C)c1)C2 27555013 PFLUUHIBXVHMPH-VIZOYTHASA-N 353.374 4.051 30 1 FIEF C/C(O)=N\c1cc(C(=O)N2CCOCC2)ccc1Sc1ccc(C)cc1 34858108 NFCMPWAOMOWEIQ-UHFFFAOYSA-N 370.474 4.227 30 1 FIEF CCC(CC)N/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72181956 DKYIBKIYHSSSLS-UHFFFAOYSA-N 371.334 4.344 30 1 FIEF Cc1ccoc1-c1cc(-c2ccc(Br)cc2)[nH]c(=N)c1C#N 169327086 XOLCGWDVMSQFRZ-UHFFFAOYSA-N 354.207 4.364 30 1 FIEF Fc1c(F)c(F)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1F 587090915 BQQGAJGRWSTESS-UHFFFAOYSA-N 365.208 4.122 30 1 FIEF N#Cc1c(-c2ccccc2I)[nH]c2cccc(F)c12 587634781 QWYWQDFLCGIHHE-UHFFFAOYSA-N 362.145 4.450 30 1 FIEF C=CCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879293 NJMKQWUJHWPWLZ-UHFFFAOYSA-N 358.268 4.432 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(Sc2ccccc2N)nc1 587919339 KOJGQZGSIXWVSS-UHFFFAOYSA-N 367.861 4.272 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([C@@H]2NCCS2)ccc1OC 587921080 RFFJJIAAXNYNIH-LJQANCHMSA-N 359.878 4.092 30 1 FIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)[C@H]2OC(C)=O 2356719434 YMKLZOPPOGQOLH-BEZXDORVSA-N 374.477 4.030 30 1 FIEF C=CCc1ccc(Oc2cc([C@H](O)C=C)cc(OC)c2OC)c(OC)c1 2382244821 UIPNINZZVZYGDD-MRXNPFEDSA-N 356.418 4.453 30 1 FIEF COc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccc2C)cc1 72185719 HAALCZSFEBPNHS-UHFFFAOYSA-N 363.417 4.117 30 1 FIEF C=C[C@H]1c2cc(OC)c(OC)cc2C[C@H](C)N1Cc1ccc(OC)cc1 95784868 QHFXSVVSNIIZOH-YWZLYKJASA-N 353.462 4.386 30 1 FIEF N#Cc1ccc(OCc2nc3cc(Br)c(F)c(F)c3[nH]2)cc1 587189291 BANWIKHUHDWRRL-UHFFFAOYSA-N 364.149 4.054 30 1 FIEF CCC(C)(C)[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567065 BVCGFKKPRQVFSN-DYESRHJHSA-N 351.402 4.442 30 1 FIEF N#C[C@H](c1cccs1)[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587614748 TYSRMFPWZWGOMG-ASUYLVSUSA-N 363.394 4.091 30 1 FIEF C=C(C)/C=C/c1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1OC 1772597394 IGZTUJRKEARSBP-SNAWJCMRSA-N 366.369 4.175 30 1 FIEF C=C1CC[C@@H]2[C@H](c3c(C)c(O)c4c(c31)C(=O)[C@H](C)C4)[C@]2(C)COC(C)=O 2356403413 HSIUAOZVUZQLOY-WHBOHRIYSA-N 354.446 4.165 30 1 FIEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1Cc1c[nH]c2ccccc12 2356665559 MPDYWBLFKOECFN-FHGIMWBPSA-N 353.506 4.452 30 1 FIEF CC(C)(C)[C@@H]1CCc2onc(C(=O)Nc3sc4c(c3C#N)CCC4)c2C1 2498157 DHUXVFDNQSSUNE-LLVKDONJSA-N 369.490 4.500 30 1 FIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(O)c(OC)c1)[C@H](C)O2 15211408 XOVKGFGTIXBCHW-FKIZINRSSA-N 372.417 4.048 30 1 FIEF biogenic N#C[C@]12CC(c3ccoc3)(c3ccoc3)[C@H](c3ccccc31)c1cccc[n+]12 27180731 GFIYDSRZLLDPAP-DHIUTWEWSA-N 365.412 4.263 30 1 FIEF O=C(NO)[C@H](NCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 28766577 LGQWBSDMPXGZDB-GOSISDBHSA-N 374.362 4.195 30 1 FIEF C=C1C[C@H]2O[C@H]([C@@H]3[C@@H](C(C)C)CC=C(C)[C@H]23)[C@](C)(O)CC[C@@H]1OC(C)=O 136451677 HKKNZOCQSGOCIT-CZIVXSDSSA-N 362.510 4.031 30 1 FIEF C[C@]1(O)CC[C@H]2[C@@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@]5(C)[C@H]3CC[C@@]21C 169342364 TULCTYRIZUZHIP-GSXVSZIWSA-N 357.494 4.209 30 1 FIEF N#Cc1cc(Br)c2[nH]c(/C=C/c3ccccc3C(=O)O)nc2c1 586882147 KTFURAFIQQCWTE-AATRIKPKSA-N 368.190 4.066 30 1 FIEF CN(C)c1c(C#N)ccc(F)c1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503629 IDMYZGMRKVXCNO-LJQANCHMSA-N 364.420 4.349 30 1 FIEF CN(C)/C=C1\C(=O)CC(C)(C)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587514188 VWNPKVBZVYBUDB-HKRNCWMRSA-N 367.489 4.104 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1CO 587901040 UOHUNQJFUPIZIR-UHFFFAOYSA-N 351.627 4.003 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(N)c(-c2nc(C3CC3)no2)c1 587901962 BVQLVJUTVBFEHZ-UHFFFAOYSA-N 365.820 4.258 30 1 FIEF COc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)CCC(C)(C)O3)cc1 34617470 BGFDDODGKRRUHW-JXMROGBWSA-N 368.429 4.409 30 1 FIEF in-vitro COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1ccccc1C 40860466 GWGFEUVZNZOACY-CQSZACIVSA-N 372.472 4.089 30 1 FIEF O=CN1[C@H](c2ccco2)C/C(=N/O)[C@H](Cc2ccccc2)[C@@H]1c1ccco1 103272974 ICKLMIUCXOAFLM-VKGWHKRESA-N 364.401 4.206 30 1 FIEF COc1ccc2[nH]c(-c3ccccc3)cc(=NN=Cc3ccncc3)c2c1 299809125 HEWQAKFGGGUESR-UHFFFAOYSA-N 354.413 4.173 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2)N1 587732008 KCZNWTIAYBHISQ-KPZWWZAWSA-N 359.242 4.280 30 1 FIEF N#Cc1c(-c2ccsc2)cc(-c2ccc(Br)cc2)[nH]c1=O 13920402 QVBSLYAMSSQQLV-UHFFFAOYSA-N 357.232 4.405 30 1 FIEF CCCCCCC[C@@H](O)NCC(C)(C)/[N+]([O-])=C/c1ccccc1OCC 44093526 DPBSMWOLRPYWRZ-AOMYKUFJSA-N 364.530 4.062 30 1 FIEF COc1ccc(/C=C/C(=O)C(=CO)C(=O)/C=C/c2ccc(OC)cc2)cc1 101394878 RQUHKTJKDCVQQD-FNCQTZNRSA-N 364.397 4.011 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1cccc(OC)c1 101714115 PPXPDQOBSVODHT-VJWQYWRGSA-N 361.397 4.277 30 1 FIEF CC(=O)O[C@H]1C=C(C)C(=O)[C@H](O)[C@H]1/C(C)=C\C=C\[C@H](C)/C=C\CC(C)C 238780536 BIDUCWUUQWSKTB-GWHZILKKSA-N 360.494 4.165 30 1 FIEF COc1cc2c3c(c1)O[C@@](C[C@@H](C)C#N)(c1ccccc1F)[C@@H](C2)C3=O 587428170 XPBRDCAPWVXKQV-PKQAIAMASA-N 351.377 4.027 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OCCN2CC[C@H](C)C2)cc1 587907768 PLHMBWIISAAFJX-KRWDZBQOSA-N 369.892 4.469 30 1 FIEF C=CC[C@@]1(C)c2ccc(C)cc2C[C@H](CC(=O)O)N1C(=O)OC(C)(C)C 963863013 MCYLZDZLWSDIFK-IERDGZPVSA-N 359.466 4.423 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)C3CCCCC3)[C@H](C)[C@@H]21 1772627950 UJPLSCFKHHUDJV-PQELLVMMSA-N 360.494 4.423 30 1 FIEF Clc1ccc(C#Cc2nc(NC(C3CC3)C3CC3)c3nc[nH]c3n2)s1 1857567796 YCBHAFIEKFLWFS-UHFFFAOYSA-N 369.881 4.068 30 1 FIEF C/C(O)=N\c1cccc(-c2ccnc3c2C[C@@H](/C(O)=N/c2cccnc2)O3)c1 61896201 LUOLZXXQXHCDCH-IBGZPJMESA-N 374.400 4.343 30 3 FIEF C#CCCCCCCCCCCC[C@H](C[C@H](CO)OC(C)=O)OC(C)=O 238788060 IZZMHMQKCUHJNR-NHCUHLMSSA-N 368.514 4.157 30 1 FIEF C#Cc1ccc(F)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587716199 JFBIGWWOXNPDIQ-XTZNXHDOSA-N 362.217 4.332 30 1 FIEF O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1 1857771592 MTQRVSPHUXRAOA-XDHOZWIPSA-N 350.403 4.069 30 1 FIEF N#CCCN(CCc1ccccn1)C(=O)Nc1cccc(C(F)(F)F)c1 73199541 AXYVARIXEIYPBL-UHFFFAOYSA-N 362.355 4.091 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 104070613 ZVMZUVYHTDNOGG-GMQRBVGNSA-N 371.433 4.018 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cccc(C#N)c2)N1 587734225 RFZVVNKPKZOKEG-ADLMAVQZSA-N 359.242 4.258 30 1 FIEF CC1=C[C@H]2CCC3=C(O)[C@@H](C)[C@@H](OC3=O)C(C)=CCC=CC(=O)C2=C1O 2356527540 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C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CCC(=C)[C@H]23)[C@@](C)(O)CC[C@@H]1OC(C)=O 2356453548 CDRWIAOABOJFQY-NXWUBYMWSA-N 362.510 4.031 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C[C@H]2[C@@](O)(C(C)C)CC[C@@]12C 2356738284 CSKGQQSOYCXIQV-YSFYHYPLSA-N 362.510 4.367 30 1 FIEF Clc1ccc(COc2ccccc2/C=N/O[C@@H]2CN3CCC2CC3)cc1 95590565 PQTMAMLJHAUNTO-GWJNGDFSSA-N 370.880 4.364 30 1 FIEF N#C[C@@H](c1nc2ccccc2s1)[C@H](C#N)C(=N)Sc1ccccc1N 169715854 HWOMLSHWUKFYHI-NWDGAFQWSA-N 363.471 4.395 30 1 FIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Sc1ccc(F)cc1 473093986 UPFMDHBEQFAVJK-LJQANCHMSA-N 354.402 4.272 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1sccc1-n1cccc1)O2 587410009 KIUNWCWSXUNDFG-FQEVSTJZSA-N 363.442 4.204 30 1 FIEF N#Cc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1 587555162 FOTBNMVUDIAANU-NQIIRXRSSA-N 361.328 4.106 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccsc2)N1 587855043 SZJUGQRPORGXSA-HWPZZCPQSA-N 365.271 4.341 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)nc2ncccc12 587913308 OPRDSQXHADXEFK-UHFFFAOYSA-N 373.637 4.454 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NCC(C)C 587916971 UXWMSKPADFGVTA-UHFFFAOYSA-N 359.828 4.273 30 1 FIEF COc1ccc(-c2nc(=Nc3cccc(C#N)c3)c3ccccc3[nH]2)cc1 1857748004 VIMFSWKXVZYPCP-UHFFFAOYSA-N 352.397 4.343 30 1 FIEF C#CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(OC)c1 1857748081 RBNRZTMKSYUZAS-IZZDOVSWSA-N 371.230 4.366 30 1 FIEF CC=CC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](CC(=O)CCCCCCC)C2 2356681901 KEBWHEAOCGBCRK-VGSWGCGISA-N 360.494 4.433 30 1 FIEF FC(F)(F)c1cccc(N/C(=N/C2CCCCC2)N2CCOCC2)c1 27193382 CAXOQJVVYKEFOG-UHFFFAOYSA-N 355.404 4.138 30 1 FIEF O=S(=O)(/N=C(\O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 28461779 ATFCNMCKFNFIFR-UHFFFAOYSA-N 364.637 4.340 30 1 FIEF NC(N)=NC(=O)c1cc2c(-c3cccc(C(F)(F)F)c3)cccc2s1 28524865 DHEDPWNFRWFWEJ-UHFFFAOYSA-N 363.364 4.001 30 1 FIEF N#Cc1ccc(-c2ccc(C(=O)Nc3ccc4cccnc4c3)cn2)cc1 40916423 FFNFULKUJRMSTN-UHFFFAOYSA-N 350.381 4.421 30 1 FIEF N#Cc1ccc(-c2ccc3c(c2)CCN(CCCN2CCCCC2)C3=O)cc1 59112276 DHFMLRJPFZHXON-UHFFFAOYSA-N 373.500 4.100 30 1 FIEF CC(=O)O[C@@H]1/C(C(C)C)=C\C=C(/C)CC/C=C(\C)CC[C@H]2O[C@]2(C)[C@H]1O 238747687 UCGNKVNJSKHNBJ-WMHIYXMQSA-N 362.510 4.486 30 1 FIEF N#C[C@@H]1CCC[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587334926 IQKDESRQJJXDJI-YIILKADPSA-N 351.377 4.343 30 1 FIEF C#CCOc1ccc(-c2nc3c(Cl)ncc(Br)c3[nH]2)cc1 587564365 QOAPGLJXXMIGDO-UHFFFAOYSA-N 362.614 4.053 30 1 FIEF CCOc1cc(/C=C\[N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1O 587900234 NMBCAQMWYLTBJT-HJWRWDBZSA-N 373.792 4.100 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1C=O 587915663 YMAOQIAYVMNIBQ-UHFFFAOYSA-N 354.711 4.460 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@]12CC(=O)O[C@@H]1O2 2356637186 JVRBLQBHZBEWFM-XRULBBBTSA-N 362.466 4.148 30 1 FIEF C=C(O)O[C@@H]1C[C@H](C)[C@]23C=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C(C)(C)[C@H]13 2356781426 BDSWFNVYPZVFAO-QEPWRZJGSA-N 374.477 4.106 30 1 FIEF CC(=O)O[C@@H]1C=C2C(=O)CC[C@]2(O)[C@]2(C)CC[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]12 2356792543 JVQYORPVMANNJV-QRIZAYJDSA-N 374.521 4.201 30 1 FIEF CC[C@H]1O[C@@](C#CC2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O 29203869 VBZDOTWQJMEDRX-GDBMZVCRSA-N 357.759 4.258 30 1 FIEF N#Cc1c(-c2ccccc2)csc1NC(=O)c1cc2ccccc2[nH]c1=O 84619364 MWSRSFDKAYFZGK-UHFFFAOYSA-N 371.421 4.381 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(-c3ccc4[nH]nc(Br)c4c3)nc2c1 587007812 SATRMNNCQGRWQE-UHFFFAOYSA-N 372.613 4.394 30 1 FIEF C[C@@]1([C@H](C#N)c2nc3ccccc3[nH]2)CC(=O)c2ccc3c(c2O1)CCCC3 587528427 ZLTJVWGVEAYEBG-HXOBKFHXSA-N 371.440 4.473 30 1 FIEF C[C@H](C#N)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21 587704340 IVILCXJXVXVJOP-RBDZCENOSA-N 365.168 4.040 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(O)coc12 587890231 WPAHEWPEIMFOAC-UHFFFAOYSA-N 374.223 4.156 30 1 FIEF CCc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894481 LUSQDHZMTPSPGI-UHFFFAOYSA-N 364.247 4.405 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cnc(N2CCCCCC2)c(N)c1 587909613 WLDRKSNFASPXQT-UHFFFAOYSA-N 355.869 4.106 30 1 FIEF CC(C#Cc1ccccc1)=CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 2356836612 YUHYPSVHHSWSAX-UHFFFAOYSA-N 364.361 4.289 30 1 FIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2C)s1 12339932 FHNWBOFIOKDQPP-HNNXBMFYSA-N 372.490 4.155 30 1 FIEF COc1cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)c(C)cc1C 13470108 VNNQQRZBGCTADT-UHFFFAOYSA-N 363.417 4.493 30 1 FIEF COc1ccc2nccc(N/C(=N/C(C)(C)C)Nc3nccs3)c2c1 26157775 GNKFMHRUAOXFTL-UHFFFAOYSA-N 355.467 4.378 30 1 FIEF CC(=O)O[C@H]1C/C=C(\C)C(=O)C[C@@H]2[C@@](C)(C/C=C/1C)CC[C@@]2(O)C(C)C 140619508 LLFWQKZULMFCLD-WHUHNQARSA-N 362.510 4.367 30 1 FIEF O=C(/C=C/c1ccccc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 216313437 LLMDUEDPHNHSGZ-LFIBNONCSA-N 363.438 4.384 30 1 FIEF Cc1ccoc1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587732314 KXJXGRYAZXLOHR-PIGZYNQJSA-N 363.230 4.181 30 1 FIEF CCc1cc(C#Cc2cc(Cl)ccc2OC)cc2cc(C(=O)O)[nH]c12 587907678 RRNJOAMJJFEMEA-UHFFFAOYSA-N 353.805 4.490 30 1 FIEF Cc1ccc(-c2cnc(NC[C@H]3CCNC3)nc2-c2ccc(C#N)cc2)cc1 653739198 YCCRZPBTSZSNQO-SFHVURJKSA-N 369.472 4.012 30 1 FIEF CS(=O)(=O)c1ccc2c(Sc3ccccc3Cl)c(C#N)[nH]c2c1 28348467 PHIZQTIQMIXTJV-UHFFFAOYSA-N 362.863 4.248 30 1 FIEF N#Cc1cccc(-c2noc([C@H]3CCCCN3C(=O)c3cccs3)n2)c1 49036345 OIJLYBZKNPMTTK-OAHLLOKOSA-N 364.430 4.037 30 1 FIEF C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)cc(C)cc1O 66079941 XPOIWYNJBIPBTC-LQLPYNBSSA-N 360.494 4.287 30 1 FIEF COc1cc(/C=C/C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O 95588245 GTTFHWJZPUZYGV-VMPITWQZSA-N 354.402 4.217 30 1 FIEF COc1ccc([C@]2(C#N)C[C@@H]3C[C@@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 100777259 KLQIHSRSOJJAMH-OFWUGVANSA-N 369.461 4.299 30 1 FIEF C[C@]12C=CC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3CC[C@@]4(CCC(=O)O4)[C@@]3(C)C=C[C@@H]12 118933001 IIBBPMXKNCZEIK-VAFIVCJBSA-N 350.458 4.002 30 1 FIEF C[Si](C)(C)C[C@@](C#N)(Cn1cncn1)c1ccc(Cl)cc1Cl 196024364 LSYQQXBIBMIDNR-OAHLLOKOSA-N 353.329 4.385 30 1 FIEF N#Cc1cc(Br)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1 587090470 QUVHKTRFEJTREP-VIFPVBQESA-N 356.504 4.120 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2C#N)N1 587735413 WEELWEACCVIFIT-ZMZPIMSZSA-N 359.242 4.258 30 1 FIEF C/C(Br)=C1/Nc2ccccc2C(=O)N1c1ccc(C#N)cc1 957560646 RFWJAYSTLQLZGN-LFIBNONCSA-N 354.207 4.214 30 1 FIEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCO)C[C@H](O)C[C@H]1O 2356659751 QKSLGXKBRJBRQD-NWIHXXGASA-N 360.538 4.146 30 1 FIEF CC[C@@]1(c2cccc(OC(C)=O)c2)O[C@@]1(CC)c1cccc(OC(C)=O)c1 29227722 VVZCJGTYBNYPAP-VXKWHMMOSA-N 368.429 4.478 30 1 FIEF Cc1nc(-c2cccc(N3CCC(N4CCC[C@@H](C#N)C4)CC3)c2)cs1 63855754 KHQKMZNFVULBCE-KRWDZBQOSA-N 366.534 4.323 30 1 FIEF CCCCNC1=C(F)C(=O)c2c(F)c(F)c(F)c(NCCCC)c2C1=O 101882377 SRCGKVQDBGHKRB-UHFFFAOYSA-N 372.362 4.266 30 1 FIEF N#Cc1ccc(/C=C2\C=C(Cc3ccc(Br)cc3)C(=O)O2)cc1 103175031 VHFUTZPJHXBDMI-VCHYOVAHSA-N 366.214 4.388 30 1 FIEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)cc1 113409683 MJVCUHOEFQFLPL-SFHVURJKSA-N 361.485 4.332 30 1 FIEF CC(/C=C\C(O)=C1/C(=O)[C@@H]2CCCN2C1=O)=C\c1ccc2ccccc2c1 169290013 YIQOVUIBXLQTNC-ZJPNIAEJSA-N 359.425 4.185 30 1 FIEF COc1ccc(/N=C2\C(=O)N(c3ccccc3)C(=O)[C@H]2c2ccccc2)cc1 169685752 IVMIYZHBOTZWSL-QFNVGMEYSA-N 370.408 4.125 30 1 FIEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc([N+](=O)[O-])cc1O 169686834 UVQHXRFHBCCMSJ-VCHYOVAHSA-N 354.391 4.208 30 1 FIEF CC/C=C\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)O)OC(C)=O 238736123 HMYYVQFIFIZSLH-CDVDLSCUSA-N 374.477 4.403 30 1 FIEF Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 586886270 FMKVTUHUCWBUBX-PIGZYNQJSA-N 370.250 4.343 30 1 FIEF C#C[C@@]1(Cc2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587809329 AAYIHCUBTHJUBN-DJJJIMSYSA-N 358.254 4.194 30 1 FIEF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1oc(C)nc1C#N 587865832 LAFQQCWXTCYSHZ-UHFFFAOYSA-N 362.311 4.125 30 1 FIEF Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894081 SAPFZQGREGKSRQ-UHFFFAOYSA-N 364.247 4.346 30 1 FIEF C=CCC(=O)N[C@H](CO)Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1 1857609586 QQYWTJMLUVDAMH-SFHVURJKSA-N 364.272 4.256 30 1 FIEF CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](CC(=O)CCCCCCC)C2 2356681900 KEBWHEAOCGBCRK-VGOFRKELSA-N 360.494 4.433 30 1 FIEF N#Cc1nc(CCCN2CCCCC2)cc(-c2cccc(C(F)(F)F)c2)n1 49047453 XGXDWBUGQKHTSH-UHFFFAOYSA-N 374.410 4.453 30 1 FIEF in-vitro COc1cc(/C=C2\S/C(=N\C(C)C)N(c3ccccc3)C2=O)ccc1O 49783993 TZHUGVMQAFHSKB-RTPYTOBHSA-N 368.458 4.286 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@@H]2C)c(Oc2cc(Cl)ccc2Cl)n1 72185839 POXRGENTWPYXAE-VWPMEREHSA-N 352.221 4.329 30 1 FIEF C=CC(=O)N1C/C(=C\c2ccccc2C)C(=O)/C(=C/c2ccccc2C)C1 95588268 YYTCOYCBTWTKEO-JFMUQQRKSA-N 357.453 4.368 30 1 FIEF CCOC[C@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C#N)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O 169370521 FCMQKSBNKZGDCZ-OJFISAEDSA-N 357.494 4.272 30 1 FIEF CC(=O)C1=C(C)N=C2Sc3ccccc3N2[C@H]1c1ccc([N+](=O)[O-])cc1 473249676 XYZMQMWSIPWKPF-SFHVURJKSA-N 365.414 4.481 30 1 FIEF COc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(C(F)(F)F)c1 587095797 VQMUDFUPVPSBNI-UHFFFAOYSA-N 352.703 4.177 30 1 FIEF N#CC[C@@]1(c2ccncc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587333317 CJTGJTRIMNEPQQ-UNMCSNQZSA-N 374.371 4.094 30 1 FIEF C[C@]1([C@H](C#N)c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573539 ZNOQBCFQVBUDLG-DHJUGAMNSA-N 371.392 4.420 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CC(F)(F)C2)N1 587714583 AXEILGWDKMHDER-FVMDXXJSSA-N 373.216 4.277 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2)N1 587732020 KCZNWTIAYBHISQ-KZULUSFZSA-N 359.242 4.280 30 1 FIEF COCCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1N 587900827 QXAQFQRHNUNDAM-UHFFFAOYSA-N 366.244 4.009 30 1 FIEF CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/CCOCc1cn(-c3ccccc3)nn1)C2 1772631592 HJDGMZOJBKITRZ-LQIYFUHJSA-N 352.482 4.071 30 1 FIEF CC(=O)O[C@@H]1C=C(C)C(=O)[C@H](O)[C@H]1C(C)=CC=C[C@@H](C)C=CCC(C)C 2356421157 BIDUCWUUQWSKTB-CDYWNXMYSA-N 360.494 4.165 30 1 FIEF Cc1ccc(Oc2ccc(-c3cnc(O)c(C#N)c3[S@@](C)=O)cc2)cc1 2382261945 RMBBUURPJWMWGN-AREMUKBSSA-N 364.426 4.164 30 1 FIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1-c1ccc(C(F)(F)F)cc1 200846497 SSNGQHUTBQRUHY-UHFFFAOYSA-N 372.302 4.439 30 1 FIEF C=C(c1ccc2c(c1)c(C=NO)cn2C)c1ccc(OC)c(OC)c1OC 299844930 RHFQEQFERHAPNC-UHFFFAOYSA-N 366.417 4.074 30 1 FIEF Cc1cc(C)cc(OCc2nc3cc(C#N)cc(Br)c3[nH]2)c1 587564217 GJESEBUIUDXYRT-UHFFFAOYSA-N 356.223 4.393 30 1 FIEF Cc1c[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888040 BKZRTJRANABTIS-UHFFFAOYSA-N 371.267 4.494 30 1 FIEF COc1ccc(-c2ccc(-c3nc4ccc(C#N)cc4[nH]3)c(O)c2)cc1OC 587927610 SQQINUGTBLEVDW-UHFFFAOYSA-N 371.396 4.491 30 1 FIEF COc1cc(/C=C/C(=O)/C=C/c2ccccc2Br)ccc1O 653805033 VNFCDJIFSGDRKQ-OAMUUVBCSA-N 359.219 4.459 30 1 FIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(C(N)=O)s1 963199687 CRZVSHWPYVURKW-NQIIRXRSSA-N 373.481 4.059 30 1 FIEF CC(=O)O[C@@H]1CC(C)=CCCC(C)=CC(=O)CC2=C[C@@H](OC2=O)[C@H]1C(C)C 2356560185 UBTXWAMYUZTPAF-NJYVYQBISA-N 374.477 4.078 30 1 FIEF C[C@H](CCCO)[C@@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 2356845770 OHFNMJLLKAYZIA-RJQNYRPTSA-N 372.549 4.290 30 1 FIEF O=C1Nc2ccccc2N(Cc2ccccc2)[C@@]1(C#CC1CC1)C(F)(F)F 14943918 OQWAKVBDDWINCW-HXUWFJFHSA-N 370.374 4.360 30 1 FIEF Cc1ccc(Sc2cn(C)c(=O)c(Nc3ccc(C#N)cc3)n2)c(C)c1 28112009 FYZHPHGVAGNYIA-UHFFFAOYSA-N 362.458 4.164 30 1 FIEF NC/C(=N\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1 28760727 RJNULSDZOIUQTC-ZBJSNUHESA-N 360.454 4.008 30 1 FIEF CCCOc1ccc(/C=N\Nc2ccc(C(=O)O)cc2)c(OCCC)c1 33587822 XUWZBFCMRKUFHI-STZFKDTASA-N 356.422 4.408 30 1 FIEF CCCCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@@H]1O 95912271 BWKGMCPPKSWXJI-URVUXULASA-N 368.558 4.450 30 1 FIEF biogenic,in-vitro C=C1CC[C@H](C)[C@](C)(CCC2=C[C@H](OC)OC2=O)C/C=C\C=C\1C(=O)O 100268080 AQUDFOQNDLVDOV-CBENAFSBSA-N 360.450 4.172 30 1 FIEF OC1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)CCC(C(F)(F)F)CC1 587127043 QIAHZCBEJPYKLY-UHFFFAOYSA-N 356.241 4.059 30 1 FIEF N#Cc1ccc(CC[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587570387 IOZWIFCLZNEBPM-FPOVZHCZSA-N 371.392 4.227 30 1 FIEF C=CCc1c(O)c(OC)cc2c1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@H]2C 685935758 CUHMKTJOBOYMIQ-JEOXALJRSA-N 370.401 4.104 30 1 FIEF biogenic,in-vitro CCCCCCC[C@@]1(c2ncco2)NCCc2ccc(C(=O)N(C)C)cc21 962923703 JNIBKAPROJGWFL-JOCHJYFZSA-N 369.509 4.126 30 1 FIEF C=CC[C@]12C[C@H](OC)C=C[C@]1(OC)O[C@H](c1ccc(OC)c(OC)c1)[C@@H]2C 2356390862 FQVOUBMAFAEGLT-WPUPFLQLSA-N 374.477 4.291 30 1 FIEF CC=CC1=C[C@](OC)(C(C)=Cc2ccc(OC)c(OC)c2)C(OC)=CC1=O 2356598502 RTGCRNLCDARGGB-QFIPXVFZSA-N 370.445 4.108 30 1 FIEF O=C(Nc1ccc(F)c(F)c1F)C(Cl)(C(F)(F)F)C(F)(F)F 68574785 RBZSGRMJKRQRBF-UHFFFAOYSA-N 359.575 4.145 30 1 FIEF biogenic CCC(NC(=O)Nc1ccc(F)c(F)c1)(C(F)(F)F)C(F)(F)F 68574890 ACZKVXFJRQCAFG-UHFFFAOYSA-N 350.209 4.360 30 1 FIEF biogenic Cc1cc(C)n(/C(=N\O)c2cccnc2Oc2ccc(C)c3c2CCC3)n1 72184376 XWOKNRALZNEKGF-GFMRDNFCSA-N 362.433 4.168 30 1 FIEF Cc1c([C@H](C#N)c2ccccc2)cnn(Cc2cccc3ccccc23)c1=O 73329942 WELHBSDOXWPFOZ-JOCHJYFZSA-N 365.436 4.409 30 1 FIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1O 103866223 ILBRVFZSWLVIQD-BJMRFWQKSA-N 371.433 4.018 30 1 FIEF COc1cnc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1Cl 587065111 TYMYBBOGKXPMKB-UHFFFAOYSA-N 352.703 4.177 30 1 FIEF C/C(=N\NC(=N)N)c1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1 2382230307 VENLAQWXSMMGDS-ZMOGYAJESA-N 364.478 4.069 30 1 FIEF COCCC(=O)C1=CSC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 5705819 FWBMIUPKEUUVII-GOSISDBHSA-N 357.475 4.045 30 1 FIEF CC(C)=CC[C@H](OC(=O)C=C(C)C)c1cocc1C1=CC(=O)C=CC1=O 148584228 MXPOXZBLJWFPHU-FQEVSTJZSA-N 354.402 4.278 30 1 FIEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccncc2)c1 169718008 SARFSLLDUHVAON-PXNSSMCTSA-N 374.469 4.122 30 1 FIEF COc1cc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)nn1-c1ccccc1F 587156342 LXIYJYOVSIJJBV-UHFFFAOYSA-N 367.771 4.088 30 1 FIEF N#Cc1cc2nc(-c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2cc1C#N 587266356 ZKSAJKWTDDXDML-UHFFFAOYSA-N 355.313 4.141 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2C#N)N1 587735410 WEELWEACCVIFIT-VOJFVSQTSA-N 359.242 4.258 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC#N)(c2cccnc2)N1 587775537 ROBKCLKEHRQQIZ-KPZWWZAWSA-N 374.257 4.065 30 1 FIEF CC(C)=CCCC(C)=CC[C@@]12O[C@@]1(C)C(=O)c1c(O)cc(O)cc1C2=O 2356468804 QTORDDSSLVGNHO-SFTDATJTSA-N 356.418 4.087 30 1 FIEF CC(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CCC(C)=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(O)[C@H]21 2356655930 BOPVCPDVAKZYBW-ONRBHHSBSA-N 364.526 4.255 30 1 FIEF CC(C)(O)/N=C(\O)[C@H]1CC[C@H]2[C@H]3CC[C@H]4N=C(O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 95618819 LVMYOUOJYSDZSC-LVBWMTMESA-N 374.525 4.425 30 1 FIEF in-man CCN(CC)CCN1N=C(c2ccccc2)[C@H](C)C2=C1CC(C)(C)CC2=O 169328677 SYRRYEVEZRWDPF-QGZVFWFLSA-N 367.537 4.327 30 1 FIEF CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H]2O[C@@H]1[C@@H]1CNC[C@H]12 169331886 IVAYIQFBTMAVPQ-CSRYBJBESA-N 367.533 4.063 30 1 FIEF N#Cc1cc(Cl)c2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2c1 587165466 WDPOWQCBTSZODF-UHFFFAOYSA-N 351.772 4.139 30 1 FIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c(F)c2[nH]1 587192365 ZOSPLWTZYFQHSG-VIFPVBQESA-N 360.186 4.476 30 1 FIEF C[C@]1(C#Cc2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587602082 ISERSRMMJXZWAN-NFBKMPQASA-N 356.377 4.164 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2c(C)nn(C)c2N)c1 587904847 ZLNQQQUUYZOVIG-UHFFFAOYSA-N 351.837 4.040 30 1 FIEF COc1cccc(C(=O)c2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)c1 587933413 ZVZAKPCEBNFVOS-UHFFFAOYSA-N 353.381 4.341 30 1 FIEF CCC=CC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)O)OC(C)=O 2356415330 HMYYVQFIFIZSLH-ZCNNSNEGSA-N 374.477 4.403 30 1 FIEF C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)CCO)C[C@H](O)C[C@@H]1O 2356659752 QKSLGXKBRJBRQD-VLMPAUGBSA-N 360.538 4.146 30 1 FIEF CC1=C2C(=NC3=C(C(=O)CCC3)[C@H]2c2ccccn2)N(c2cccc(C)c2)N1 104007157 ATPMRSUXHMUNLW-QFIPXVFZSA-N 370.456 4.192 30 3 FIEF O/N=C1\CCc2cc(Nc3c(-c4ncccn4)oc4cnccc34)ccc21 66079387 LURMQHFSSZDCGM-PCLIKHOPSA-N 357.373 4.153 30 1 FIEF CO/N=C(/c1cc(OC)on1)c1ccccc1COc1cc(C)ccc1C 103184697 FUJMQKJHZWNYGR-XTQSDGFTSA-N 366.417 4.278 30 1 FIEF C[C@@H](Oc1ccc(F)cc1)c1nc2cc(C#N)cc(Br)c2[nH]1 587168012 CTLLIQAGBLOLAO-SECBINFHSA-N 360.186 4.476 30 1 FIEF C=CCc1cccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12 587197745 VAWKHPVGINRSAM-INIZCTEOSA-N 371.481 4.208 30 1 FIEF CCCn1c(C)cc([C@@]2(CC#N)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c1C 587429394 CARJFUDZMMXYIE-XMSQKQJNSA-N 364.445 4.080 30 1 FIEF CCOC(=O)C(=O)/C=C/C(Sc1ccccc1)=C(\O)c1ccccc1 26663445 DEXLVKLOWBZTRU-CDSOMVEVSA-N 354.427 4.394 30 1 FIEF Cc1cc(Oc2ccc(/C(=N/O)N3CCSCC3)cn2)cc(C(C)C)c1 72102905 GPAYYGRBLHWDBO-XDOYNYLZSA-N 371.506 4.490 30 1 FIEF CC(=O)OC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@@H](C)O 118933915 MRJCRGWDVYJGIC-CXTLOFEDSA-N 374.521 4.059 30 1 FIEF C=NC(=C\c1ccc(OC)cc1)/C(=C/c1ccc(OC)c(OC)c1)N=C 238739780 LYZUVMFGRIUTIB-BKHHGCLFSA-N 350.418 4.496 30 1 FIEF CO[C@H]1CCC(=O)C2=C1O[C@@]1(C)CC=C([C@H](C)CCC[C@H](C)CO)[C@H]1C2 238780025 YQNSDWMPJRRXJM-PSKSFGTBSA-N 362.510 4.179 30 1 FIEF COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1c(F)cccc1Cl)[C@@H](C2)C3=O 587423926 LLBFKYITUJDZEH-RDXCRGQUSA-N 371.795 4.301 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccsc2)N1 587855048 SZJUGQRPORGXSA-QFYYESIMSA-N 365.271 4.341 30 1 FIEF COC(=O)c1conc1-c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905158 NKNPOOVPDBETHF-UHFFFAOYSA-N 367.788 4.190 30 1 FIEF C=CCOc1c(Cl)cc([C@@H]2NCCc3nc4ccccn4c32)cc1Cl 962982791 KOWPKUZFFQCXCM-KRWDZBQOSA-N 374.271 4.441 30 1 FIEF COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1 2356848249 KFCBLCBBGIDWQJ-UHFFFAOYSA-N 353.374 4.175 30 1 FIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC1=C(O)C(=O)C(CO)=CC1=O 85918715 KNEPVLLGXUSFJS-CECAUBDESA-N 358.478 4.058 30 3 FIEF biogenic C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@@H](n1ccnc1)C2=O 5543074 FJTZEZQHMRVBGI-ZWZXKMJASA-N 352.478 4.135 30 1 FIEF C[C@@H](NC(=O)[C@@H](C#N)C1CC1)[C@@H](Oc1cc(F)ccc1F)c1ccccc1 29342236 SWLAKWKAZNBZBM-ASUYLVSUSA-N 370.399 4.139 30 1 FIEF COc1ccc([C@@]2(C#N)C[C@@H]3C[C@H](C(=O)O)C[C@@H]3C2)cc1OC1CCCC1 100777413 KLQIHSRSOJJAMH-VMKGNVPRSA-N 369.461 4.299 30 1 FIEF COc1ccc(-c2[nH]c3ccccc3c2[C@@H](C(=O)NO)c2ccccc2)cc1 299867700 YKZBNYJEGWBPLH-FQEVSTJZSA-N 372.424 4.481 30 1 FIEF C=C(C)[C@@H](O)CCC(C)=CCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC 2356680290 BVPWFRDKPLQOKL-RDJZCZTQSA-N 362.466 4.369 30 1 FIEF C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC=C(C)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1O 2356802733 WJNBKTDLDXXDPQ-NXWUBYMWSA-N 362.510 4.031 30 1 FIEF CC1=C[C@@H]2CCC3=C(O)[C@@H](C)[C@@H](OC3=O)C(C)=CCC=CC(O)=C2C1=O 2356852726 QTBFSIPIEONCQB-CKNLXJGOSA-N 356.418 4.004 30 1 FIEF N#Cc1cccc(NC(=O)c2cc(Sc3nccs3)c(F)cc2N)c1 45347731 GOESVORNUJNWLR-UHFFFAOYSA-N 370.434 4.140 30 1 FIEF Brc1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2n1 586902080 UXIBRHYDLDURIS-UHFFFAOYSA-N 364.202 4.380 30 1 FIEF N#Cc1cc(F)ccc1-c1nc2c(F)c(F)c(Br)cc2[nH]1 587157965 RDLVFKQRGAOOAO-UHFFFAOYSA-N 352.113 4.281 30 1 FIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(F)c(F)c1)CC2=O 587465386 CWWPBEAXSROITL-FQEVSTJZSA-N 357.356 4.397 30 1 FIEF N#Cc1cccc2c1[C@]1(CC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587574844 ZAZBEJSJIIHZLT-REWPJTCUSA-N 369.376 4.067 30 1 FIEF CS(=O)(=O)c1ccc2[nH]c(-c3cc(Cl)cc(Cl)c3)c(C#N)c2c1 587650121 XTXUENCMXBLZMV-UHFFFAOYSA-N 365.241 4.417 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(N)cc1OC(C)C 587900956 SNYBFHKTOWSDIX-UHFFFAOYSA-N 360.797 4.026 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3cc(Br)c(C)nc3[nH]2)cc1 587968610 VGCPZPMWAAGLBD-BQYQJAHWSA-N 356.223 4.233 30 1 FIEF COc1cc2c(cc1OC)[C@](C)(C[C@@H]1[C@H](CC#N)C1(C)C)N(C)[C@H](C)C2 962619891 HMCAEWLMVGKFFV-YQXWUXMVSA-N 356.510 4.371 30 1 FIEF C=CC[C@]12C[C@H](OC)C=C[C@]1(OC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 2356390861 FQVOUBMAFAEGLT-VXSALJMSSA-N 374.477 4.291 30 1 FIEF COc1cc2ncc(C#N)c(Nc3ccc(O)c(Cl)c3)c2cc1OC 13812953 DUDXBCAIXIMAKI-UHFFFAOYSA-N 355.781 4.226 30 1 FIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27430163 CVVOKRNYDOVQPH-PUZDFSBHSA-N 366.501 4.414 30 1 FIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)SC(C)=O)C2=O 45495446 UIKRQJMTNFHIGO-QGZVFWFLSA-N 374.458 4.014 30 1 FIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cccc(C#N)c3[nH]1)[C@@H]1CC=C[C@H]21 587277129 PLXTZCHQQJQIOA-MDOVXXIYSA-N 371.400 4.478 30 1 FIEF CCc1cccc2c([C@@]3(CC#N)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12 587396430 KUUXHQJHPLZYNE-JOCHJYFZSA-N 359.429 4.395 30 1 FIEF C#Cc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587601177 FNCXKDFLVDBBLR-NZQKXSOJSA-N 356.377 4.251 30 1 FIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2)N1 587732525 LWWKSIWDTRZKGF-SGTLLEGYSA-N 359.242 4.280 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)O)c(C(F)(F)F)c1 587914098 XCSSDDRTXYXIPS-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF Cc1c(F)ccc2c1[C@H](C(C)(C)C1=CC(=O)c3ccccc3C1=O)NCC2 962377829 SPTQEWQGCQIITD-JOCHJYFZSA-N 363.432 4.353 30 1 FIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12 1857546823 PYZKAWLWEDFDBE-AZUAARDMSA-N 367.832 4.106 30 1 FIEF COc1ccc(CN2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1 28953622 OSASADBBIYKJJC-XMMPIXPASA-N 361.485 4.419 30 1 FIEF CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(F)cc1 72111395 ZSUKZLYVKNOGLQ-JOCHJYFZSA-N 372.508 4.314 30 1 FIEF C#Cc1ccccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587816316 WJURMMGVGVCBPT-BUXKBTBVSA-N 358.254 4.367 30 1 FIEF CCOC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2[nH]1 587907101 DLCGYTVCLAEEDU-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF CCC[C@H]1C/C(=N/OCc2ccccc2)C[C@]2(O1)C(=O)Nc1ccccc12 1772657419 PVYMEAANGXOWGU-QDZUZFBZSA-N 364.445 4.386 30 1 FIEF O/C(=N\c1ccc2nc(-c3cccs3)nn2c1)Nc1ccc(F)cc1 74387291 SJZLZAIGLPECRZ-UHFFFAOYSA-N 353.382 4.255 30 1 FIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccc(C#N)cc1)O2 587385729 FZVZFYGZLCKMQY-HSZRJFAPSA-N 354.409 4.358 30 1 FIEF Cc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C#N 587874639 DPPQKBLANBXTSH-UHFFFAOYSA-N 371.267 4.078 30 1 FIEF Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894702 WIPLDLNIZJLLPT-UHFFFAOYSA-N 368.210 4.290 30 1 FIEF Cc1cccc(C)c1NC(=S)N/N=C/c1ccc(Br)cc1 6288103 QYXKIBPCGGROBL-VCHYOVAHSA-N 362.296 4.386 30 1 FIEF COc1cc2ncc(C#N)c(Nc3cc(Cl)ccc3O)c2cc1OC 13812959 IVWBIVZBYRCUFO-UHFFFAOYSA-N 355.781 4.226 30 1 FIEF CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccccc2)C1=O 95575769 HHWCSSUMRGPJBL-LYQBTNCESA-N 367.474 4.356 30 1 FIEF COc1cc(NC(=O)/C=C/C(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1 95587134 NJUKWYTZNVYXNL-BQYQJAHWSA-N 367.445 4.315 30 1 FIEF N#Cc1ccc(CCCCNC(=N)SCCCN2CCCCC2)cc1 96939845 GUHUDRUICITKLL-UHFFFAOYSA-N 358.555 4.015 30 1 FIEF N#Cc1cc2nc(-c3ccc(C(=O)Nc4ccccc4)cc3)[nH]c2cc1C#N 587245314 VSRVWKOQJSGSPZ-UHFFFAOYSA-N 363.380 4.226 30 1 FIEF N#C[C@@H]1CCCC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587341567 YDJQHMIGYHAFPH-UQIDSAAFSA-N 351.377 4.343 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1C(=O)O 587900061 GWEGQIJJRQOZGW-UHFFFAOYSA-N 365.610 4.209 30 1 FIEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2[nH]1 587907354 JWEVTBXGBBPORT-UHFFFAOYSA-N 353.805 4.406 30 1 FIEF C[C@H]1CC/C(=N\N=C2/SCC(=O)N2Cc2cccc3ccccc23)C1 653780348 DHEKXOGWFINXOI-PPJTWLQJSA-N 351.475 4.447 30 1 FIEF COc1ccc2c(c1OC)[C@](C[C@@H](C)C#N)(c1ccccc1)N(C)[C@@H](C)C2 962619496 CYMYVBBWFXBPGX-DGGJZMOXSA-N 364.489 4.374 30 1 FIEF COc1cc2c(cc1OC)[C@H]([C@H](C#N)c1ccc(C)cc1)N(C)[C@H](C)C2 962642717 ZPUREMINOJQING-YIFZBPKDSA-N 350.462 4.237 30 1 FIEF CC(=CCCc1ccoc1)C[C@H](O)C[C@H](C)CCC[C@@]12CC(=O)O[C@H]1O2 2356637183 JVRBLQBHZBEWFM-GKBFQHABSA-N 362.466 4.148 30 1 FIEF CN1CC[C@@]2(c3cccc(O)c3)CC(=O)/C(=C/c3cccc(Cl)c3)[C@@H]1C2 13744405 WWQRFGGUJLZJAY-WNIXFANNSA-N 367.876 4.434 30 1 FIEF Cc1ccc(/C(=N/O)N2[C@H](C)CC[C@H]2C)c(OCc2cccc(F)c2)n1 72182773 NGNRVOKJZDVUOL-KCYHKGEQSA-N 357.429 4.117 30 1 FIEF CC1(C)CCC[C@H](C#N)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587573977 VRKWCYDTJHKVCV-GHNFSYLKSA-N 363.413 4.442 30 1 FIEF Cc1ccc(C(=O)O)cc1/N=C/c1c(C)nn(-c2ccc(Cl)cc2)c1O 5175335 QDNAMLUSQNFALF-UFFVCSGVSA-N 369.808 4.297 30 1 FIEF COc1cc(/C=C/C(=O)/C=C/c2nc3c(C)c(C)ccc3n2C)ccc1O 73161338 SOALEJAZAHLHBB-CPQOCIIQSA-N 362.429 4.200 30 1 FIEF CN(C)c1c(C#N)ccc(F)c1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587503627 IDMYZGMRKVXCNO-IBGZPJMESA-N 364.420 4.349 30 1 FIEF Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569840 MLJDLYAJBJZWST-REWPJTCUSA-N 371.392 4.471 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ncc(C=O)c2oc(C(C)(C)C)nc12 587913369 RERIGBUJMYCGHN-UHFFFAOYSA-N 368.820 4.395 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)c(C(F)(F)F)c1 587913710 DEQDZJHMCKHAHV-UHFFFAOYSA-N 354.711 4.285 30 1 FIEF Cc1ccc(C(=O)/C=C/c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587967076 KPQNCKXKDVPUED-VOTSOKGWSA-N 366.218 4.402 30 1 FIEF O=C1C=CN(Cc2cccc(Cl)c2)C(=O)[C@@H]1Cc1ccc(Cl)cc1 957599314 POWLQBJEOUWRPK-QGZVFWFLSA-N 360.240 4.277 30 1 FIEF CC[C@@H](C#N)[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962962228 WJAZPAWOVDEHSH-SUMWQHHRSA-N 352.400 4.122 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3ccccc3)[C@H](C)[C@H]21 1772656467 CDMQHQXIQJWUCR-FMRZNYQJSA-N 354.446 4.156 30 1 FIEF O/N=C(\NC1CCC1)c1ccnc(Oc2cc(Cl)ccc2Cl)c1 72185261 RDVUZHJBFLHZHI-UHFFFAOYSA-N 352.221 4.459 30 1 FIEF C/C(=N\O)c1cccc(C(C)(C)NC(=O)Nc2ccc3cccnc3c2)c1 95579883 KKKTYCDDJCZBJH-AFUMVMLFSA-N 362.433 4.490 30 1 FIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(N(C)C)c(C#N)c1F)CC2=O 587468466 XCQYPMOACDMIHY-LJQANCHMSA-N 368.408 4.128 30 1 FIEF N#CC[C@@]1(c2cccc([N+](=O)[O-])c2)CC(=O)c2ccc3c(c2O1)CCCC3 587514440 YFPNMPHNHRSKFR-NRFANRHFSA-N 362.385 4.248 30 1 FIEF C=C[C@]1(C)CC2=C(C(=O)[C@@H]1OC(C)=O)[C@@]1(C)CCCC(C)(C)[C@H]1CC2=O 2356341802 XAYVLUVWBBOCRT-SAIGTISXSA-N 358.478 4.185 30 1 FIEF CC(C)=CCc1cc(C(=O)O)cc(CC[C@H](C)C(=O)C=CC(C)(C)O)c1O 2356672494 LQMRAHHWCLZHQD-HNNXBMFYSA-N 374.477 4.064 30 1 FIEF N#Cc1ccc(OCc2ccsc2)cc1/C=C(\C(N)=O)c1ccccc1 38158207 ZIJVCOYQNOFPRU-JAIQZWGSSA-N 360.438 4.225 30 1 FIEF O/N=C\c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3 45324734 UMKNDEDREMEMFE-BBYGMBFDSA-N 354.494 4.059 30 1 FIEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2cccnc2)/C1=C(/O)OC(C)C 100703803 CNKPQWWOQBBZPL-FBKQIBBUSA-N 354.450 4.478 30 1 FIEF Clc1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2n1 586908588 CHSKKFGIGMZDMF-GOSISDBHSA-N 361.873 4.261 30 1 FIEF COc1cccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c12 587230028 DZMNSXRMCSFRCX-UHFFFAOYSA-N 355.401 4.117 30 1 FIEF C#CCOc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587798291 ZQBARLLHWBIFTM-HXPMCKFVSA-N 374.253 4.224 30 1 FIEF CC(C)=CC[C@@H]1O[C@H]1[C@@H](C)C(=O)Oc1c2ccoc2cc2oc(=O)ccc12 2356622514 HNYIYHULGLPHKE-YFROIQMUSA-N 368.385 4.204 30 1 FIEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCCC)c(Cl)c1Cl 13674764 GHISKXRDUBGTPU-UHFFFAOYSA-N 358.265 4.437 30 1 FIEF CCCCCCCc1ccc(C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)cc1 43552905 QUTDKVDQRYCXMP-VXKWHMMOSA-N 369.505 4.024 30 1 FIEF Cc1ccc(/C(=N/O)N2C[C@H](C)C[C@@H](C)C2)c(OCc2cccc(F)c2)n1 72184613 CDHMKCSQXVZQFY-MARZWCRKSA-N 371.456 4.222 30 1 FIEF CCCCCCCCOC(=O)C[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587442136 OMFXFIFORPHSQO-VGOFRKELSA-N 374.477 4.495 30 1 FIEF C#CCOc1ccc(OC)cc1[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1 587478212 FFLGIZOGZMKNER-OAQYLSRUSA-N 366.413 4.072 30 1 FIEF Cc1ccccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572812 WXLQPLUHYVTKTA-REWPJTCUSA-N 371.392 4.471 30 1 FIEF COC(=O)c1sc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1N 587920238 ANODAIHEIVJDFV-UHFFFAOYSA-N 371.845 4.332 30 1 FIEF CC(C)=CCc1cc(C(=O)O)cc(CC[C@@H](C)C(=O)C=CC(C)(C)O)c1O 2356672495 LQMRAHHWCLZHQD-OAHLLOKOSA-N 374.477 4.064 30 1 FIEF C[C@@H]1CCCN1CCc1cc2cc(CNc3ncccc3C#N)ccc2o1 13674362 DKDMHFQFBVQWPV-MRXNPFEDSA-N 360.461 4.338 30 1 FIEF N#Cc1cc2nc(-c3cc(Br)c(F)cc3F)[nH]c2cc1C#N 587136616 STHMQXNOORDMJE-UHFFFAOYSA-N 359.133 4.014 30 1 FIEF N#Cc1ccc2c(c1)[C@@]1(CC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587574511 XEAOSYYKXIVYDG-NFBKMPQASA-N 369.376 4.067 30 1 FIEF COC(=O)c1cc2c(F)cc(C#Cc3cc(Cl)ccc3OC)cc2[nH]1 587917418 IREJPGQOUYBFFV-UHFFFAOYSA-N 357.768 4.155 30 1 FIEF N#Cc1c(-c2ccccc2)c2ccccc2n(CCCN2CCCC2)c1=O 95592683 XJHILKIGPQHIBJ-UHFFFAOYSA-N 357.457 4.026 30 1 FIEF O=S(=O)(O)c1cc(O)c(/N=C/c2cccc(Cl)c2)c2ccccc12 98082544 PZBFMQUNIVFDNT-VXLYETTFSA-N 361.806 4.196 30 1 FIEF O=C1C(NC(c2ccccc2)c2ccccc2)=C(Cl)C(=O)c2ncccc21 102022460 GRAUFTMSHJESOI-UHFFFAOYSA-N 374.827 4.290 30 1 FIEF C=C(C)[C@H]1CC/C(C)=C/CC[C@]2(C)O[C@H]1C=C(COC(C)=O)CC[C@H]2O 169296382 IZXWRNACHKRLJE-YSAKLIKGSA-N 362.510 4.487 30 1 FIEF Fc1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2c(F)c1F 587120538 NSQSKAPAOPHFSS-UHFFFAOYSA-N 374.166 4.408 30 1 FIEF COc1cc2c3c(c1)O[C@](C[C@@H](C)C#N)(c1cccc(F)c1)[C@@H](C2)C3=O 587426323 CDXVLLAAQKAPDH-LGZJRCCHSA-N 351.377 4.027 30 1 FIEF Cc1nc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881634 UTSOGNRCDXRKNX-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF Cc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587889619 PPVWUUYIKBRTOF-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF Cn1nc(-c2ccc(N=[N+]=[N-])cc2)nc1-c1cccc(CN2CC=CC2)c1 13589618 GTHXQZNGOHRXLQ-UHFFFAOYSA-N 357.421 4.463 30 1 FIEF N#Cc1cc(C(F)(F)F)nn1-c1ccc(NC(=O)c2ccccc2F)cc1 26745765 MEACLAWLBLLLNT-UHFFFAOYSA-N 374.297 4.154 30 1 FIEF C=CCCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587354990 PCWSQVKNUOWRNF-KCZVDYSFSA-N 368.404 4.384 30 1 FIEF C#CCOc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1 587563084 CVOZTVAJVKUVHS-UHFFFAOYSA-N 350.381 4.338 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1N1CCOCC1 587901200 WWXYSSKDDOWWGF-UHFFFAOYSA-N 362.256 4.238 30 1 FIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)CCO2 587909874 BMUVZGZGCQZMCB-UHFFFAOYSA-N 363.638 4.446 30 1 FIEF Cc1cc(O)c(C)c2c1CC[C@@H]([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)C2 1772577852 PWAQYESCKJHCKT-CRAIPNDOSA-N 362.473 4.455 30 1 FIEF O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)c1ccccc1 1857769324 UJZXFTWFVGREMW-CCEZHUSRSA-N 363.438 4.384 30 1 FIEF CC(=O)O[C@@H]1C=C(C)CCC=C(C)C(=O)C[C@H]2[C@@](O)(C(C)C)CC[C@]12C 2356738279 CSKGQQSOYCXIQV-CZYKHXBRSA-N 362.510 4.367 30 1 FIEF C=CCOc1c(OC)c(OC)cc2oc(-c3ccc(OC)cc3)cc(=O)c12 14511285 KLDSXDLFNYDVLG-UHFFFAOYSA-N 368.385 4.051 30 1 FIEF biogenic CC(C)(C)c1cc2c(N/N=C/c3ccc4c(c3)CCNC4)ncnc2s1 45352937 XNCHTUKMSJDNPI-YSURURNPSA-N 365.506 4.081 30 1 FIEF C=C1CCC[C@H]2[C@@]1(C)CC[C@]1(C)CC3=C(O[C@]21C)C(=O)C=C(OC)C3=O 137512397 FDSDIYQHKYXSBM-KVJIRVJXSA-N 356.462 4.264 30 1 FIEF Cc1ccoc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572194 UFIDOKNYAQRPGX-UTKZUKDTSA-N 361.353 4.064 30 1 FIEF C#CCOc1ccccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587789891 DTCPRRLHIMQGMT-BLVKFPJESA-N 374.253 4.224 30 1 FIEF COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877872 KFHSJKGGTGATSJ-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF COc1cc(/C=N/Nc2nc3cccc(C)c3s2)cc(OC)c1OC 1772594307 UOCDPCCLBDYYDK-VXLYETTFSA-N 357.435 4.077 30 1 FIEF CC1=C(Cl)[C@@]2(Cl)[C@@H]3[C@H]4C[C@@H]([C@@H]5O[C@@H]54)[C@H]3[C@@]1(Cl)C2(Cl)Cl 2356440095 NGPMUTDCEIKKFM-VQHLINPWSA-N 360.495 4.305 30 1 FIEF CC(C=CC(=O)O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C 2356753994 WDZPJYXYXAWZDI-ZXJYCPGTSA-N 358.478 4.344 30 1 FIEF Oc1ccc(CC[C@H]2CCCN2/C(S)=N/CCc2ccccc2)cc1O 13487043 OOQMTJUWUOKCRH-GOSISDBHSA-N 370.518 4.023 30 1 FIEF COC(=O)C#CCCc1cc(O)c2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@H]21 27758044 NYKZVPFDTGQJCF-IRXDYDNUSA-N 354.446 4.112 30 1 FIEF COC(=O)N1CC[C@H](N(Cc2ccccc2)c2ccc(C#N)c(Cl)c2)C1 45349713 RHIRAZNYICWNFG-SFHVURJKSA-N 369.852 4.059 30 1 FIEF Cc1ccc(/C(=N/O)NC2CCC(C)CC2)c(OCc2cccc(F)c2)n1 72141326 WXNLUJYKCDLHQJ-UHFFFAOYSA-N 371.456 4.412 30 1 FIEF Cc1ccc(-n2nc(C)c3c2OC(=N)[C@H](C#N)[C@@H]3c2ccc(F)cc2)cc1 169690936 CHJHDJSIFUCXPW-MJGOQNOKSA-N 360.392 4.270 30 1 FIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878818 VGSILCCRGXMVIT-UHFFFAOYSA-N 362.256 4.021 30 1 FIEF Cc1cc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587887118 AORKRGDHUGUIQO-UHFFFAOYSA-N 367.663 4.061 30 1 FIEF C=C[C@]1(C)CC[C@H](C(=CC[C@@H](O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C 2356618863 MGQIOAOGJKBJTP-RJJVWVDVSA-N 364.526 4.183 30 1 FIEF O=C1C(c2ccccc2)=COC12CCN(Cc1cccc(Cl)c1)CC2 26288123 UXSMRLSKRXJAGK-UHFFFAOYSA-N 353.849 4.315 30 1 FIEF C/C(=C\CCc1ccoc1)C[C@@H](O)C[C@@H](C)CCC[C@H]1C(=O)O[C@@H]2O[C@@H]21 85768551 IZGQKEXZEINMCN-UYHBAMRVSA-N 362.466 4.004 30 1 FIEF C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@@H]1CC(=C)[C@H](O)CC[C@](C)(OC(C)=O)[C@H]2O1 238772158 XZXOBPNNCVTHCJ-YRCTWBNTSA-N 362.510 4.031 30 1 FIEF CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cc(OC)ccc21 473099115 GFWNKDMDRDJSMN-XDJHFCHBSA-N 370.493 4.221 30 1 FIEF O=C(Nc1ccccc1)Nc1ccc(N=C2C(=O)Nc3ccccc32)cc1 473110505 WJTWGCCKHAGBQI-UHFFFAOYSA-N 356.385 4.404 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@@H]2NCCS2)c1 587921117 STXRGUBMZRIQQL-LJQANCHMSA-N 359.878 4.092 30 1 FIEF O=C1C(O)=C([C@H](Nc2ccccc2)c2ccccn2)C(=O)c2ccccc21 653873022 XRDTWIXIAPIVHK-LJQANCHMSA-N 356.381 4.126 30 1 FIEF CCNCCNc1cc(-c2ccccc2F)c(C#N)c2nc3ccccc3n12 1772620485 QXHYUPUOSVQIJS-UHFFFAOYSA-N 373.435 4.187 30 1 FIEF C=CCn1c(=O)n(Cc2nc3ccccc3n2CCC(C)C)c2ccccc21 38142844 BANWQHNYPLPRRL-UHFFFAOYSA-N 374.488 4.433 30 1 FIEF CCCCCC[C@@H]1O[C@H](OC(C)(C)C)C=C(CN2CCCCC2)C1=O 103170376 CPBRWRNKTGLADC-RBUKOAKNSA-N 351.531 4.478 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)[C@H]3C[C@@H]3C)cc2)cc1 169706253 PMCMVIAXYIKEMC-BSRJHKFKSA-N 361.485 4.188 30 1 FIEF Cc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)o1 587567582 DZOKSBNRISTIAW-NQIIRXRSSA-N 361.353 4.064 30 1 FIEF C[C@]1([C@H](C#N)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573540 ZNOQBCFQVBUDLG-HCLVMJGWSA-N 371.392 4.420 30 1 FIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)cc2C#N)N1 587730019 WMXYZYWVOBMALW-HUTHGQBESA-N 363.205 4.223 30 1 FIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(C)=O)cc5C[C@@H]4[C@@H]3CC[C@@]21C 27422436 XBUYXFCVYBEJCF-ANJBPOFSSA-N 366.501 4.414 30 1 FIEF N#CC[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587332793 DNZYOTDEHZUVML-FPOVZHCZSA-N 363.344 4.292 30 1 FIEF COc1ccc([C@@]2([C@@H](F)C#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587510100 YSALZYSSVLMYQI-RBBKRZOGSA-N 365.404 4.296 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C=C(\F)C(F)(F)F 587893155 VFVTUBMDALEXFL-BASWHVEKSA-N 354.130 4.071 30 1 FIEF CC(C)(C)c1ccc(Cn2cc(C#N)c3cc(-c4nc(=O)o[nH]4)ccc32)cc1 2382253800 WFQWOTCJFVXOFG-UHFFFAOYSA-N 372.428 4.202 30 1 FIEF CCOc1cc2c(cc1O)/C(=N/O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12 26490645 XFKPSXUCNGWGQH-YJXCSGHSSA-N 359.466 4.034 30 1 FIEF CC1=CC2=NC[C@@H](C(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CN2C=C1 49803157 AVZTWJDPZASEBQ-OAQYLSRUSA-N 353.425 4.212 30 1 FIEF CCC[C@@H](C)N1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O 72119883 ZJOZLVFAGKQOBG-MLGOLLRUSA-N 368.399 4.381 30 1 FIEF CN(Cc1cc(Cl)ccc1C#N)C1CCN(Cc2ccccc2)CC1 84406523 DOFZOAMBMNJKJI-UHFFFAOYSA-N 353.897 4.308 30 1 FIEF O=C(/C(=C/c1ccc(O)cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 84618616 FSFVVJZMYYWZHX-ZROIWOOFSA-N 354.711 4.443 30 1 FIEF COc1cc(C(=O)/C=C\Nc2cccc3cc[nH]c23)cc(OC)c1OC 84688579 CSKFXMLEGPSSAF-NTMALXAHSA-N 352.390 4.002 30 1 FIEF COc1ccc(N[C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)cc1 103269131 SGUSEXOKZCOCFX-KRWDZBQOSA-N 363.413 4.008 30 1 FIEF C=CCc1cccc2nc(C[C@@H](N)c3ccc(Br)cc3)[nH]c12 586996797 KNXQLERIIFLVBH-OAHLLOKOSA-N 356.267 4.296 30 1 FIEF C#CCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598796 YMIAPKNKUCEHBL-NFBKMPQASA-N 372.376 4.107 30 1 FIEF Cc1cc(C#N)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878203 QYUJUYDRNIOMMY-UHFFFAOYSA-N 371.267 4.192 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCC2 587884093 CTWOCDZANAYNJF-UHFFFAOYSA-N 358.268 4.193 30 1 FIEF N#Cc1ccc(N2C(=O)c3cc4ccccc4n3C2=S)cc1C(F)(F)F 1772605658 VGMQNTBQIOLUED-UHFFFAOYSA-N 371.343 4.325 30 1 FIEF COc1ccc(OC)c(/C=N\CCNc2ccnc3cc(Cl)ccc23)c1 1772641869 DGNMAGFBMDIEDD-XKZIYDEJSA-N 369.852 4.436 30 1 FIEF Fc1cc(F)c(F)c(NCCNc2c(F)c(F)cc(F)c2F)c1F 43352396 WBGHCNZRKBCOSB-UHFFFAOYSA-N 356.216 4.323 30 1 FIEF O/N=C(\NCc1ccccc1F)c1cccnc1Oc1ccc(F)cc1 72184602 NIEMOYIJFSTABH-UHFFFAOYSA-N 355.344 4.078 30 1 FIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cc[nH]c3)cc2)cc1 113411615 OCTXJAFVLWZXBW-SFHVURJKSA-N 372.468 4.174 30 1 FIEF C[C@]1(O)CC[C@H]2[C@H]3CC[C@@]45O[C@]4(C)c4oncc4C[C@]5(C)[C@@H]3CC[C@@]21C 253638578 TULCTYRIZUZHIP-JSKRVUFFSA-N 357.494 4.209 30 1 FIEF C[C@]12C(=CC(=O)[C@@H]3C[C@@H]31)[C@@H]1C[C@@H]1[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]1CC[C@]21CCC(=O)O1 299807575 FXLVZEFEJCTHMH-ABSSDHDYSA-N 366.501 4.306 30 1 FIEF N#Cc1c(C2CC(F)(F)C2)[nH]c2c1c(Br)cc1n[nH]cc12 587622531 OXSTYIHNLIGMDV-UHFFFAOYSA-N 351.154 4.191 30 1 FIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC(C)(C)C[C@@H]2C=O)N1 587824869 ZMZHLCFNYJAQJU-AEDCBLDQSA-N 368.290 4.343 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(F)F)c1 587892664 XJZYJPFYXBRXKU-UHFFFAOYSA-N 369.198 4.036 30 1 FIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)c(C(=O)O)c1 587913772 GVSUIXRTJNVCGO-UHFFFAOYSA-N 354.711 4.465 30 1 FIEF Cc1cccc(C)c1/N=C(\O)[C@H](/N=C(\O)c1cnccn1)c1ccccc1 20108317 LVNINOKUSOJJNY-LJQANCHMSA-N 360.417 4.428 30 1 FIEF CCCCCCCCCOc1cc([N+](=O)[O-])ccc1NS(C)(=O)=O 36088207 QXUZIGSBVCSGCD-UHFFFAOYSA-N 358.460 4.096 30 1 FIEF in-vivo CCCCCCCC[C@H](O)[C@H](CO)NC(=O)c1ccc2ccccc2c1 44086500 ICFLFCDLBLNWFR-SFTDATJTSA-N 357.494 4.042 30 1 FIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccccc4C)[C@@H]3C[C@H]12 103203027 WRINTERSPZHLQY-NPMWRIOXSA-N 368.473 4.464 30 1 FIEF Cc1csc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)n1 113822749 GFWDXWBJZUZOCV-UHFFFAOYSA-N 362.462 4.124 30 1 FIEF N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccco2)c1 169718016 RHDRPKBXKKAZNW-HNAYVOBHSA-N 363.442 4.320 30 1 FIEF N#Cc1ccc2nc(/C=C/c3cc4c(cc3Br)OCO4)[nH]c2c1 586999019 SALXEAOETZIDSF-DUXPYHPUSA-N 368.190 4.096 30 1 FIEF Cc1c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc(-c2ccc(F)cc2)n1C 587166514 VELDBGIWNAFDHB-UHFFFAOYSA-N 355.376 4.426 30 1 FIEF C#Cc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(F)c1 587724197 FTFWKLWWMAJLQQ-MLCYQJTMSA-N 362.217 4.332 30 1 FIEF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(CCCc3c2sc(N)c3C#N)N1 962951888 PFFBNYATJYCKIR-XUSGNXJCSA-N 362.502 4.187 30 1 FIEF C=C1CC[C@@H]2[C@](C)(C(=O)O)CCC[C@]2(C)[C@@H]1C[C@@H](O)C(C)=CCOC 2356407143 QWSNEPMHCCCNTC-BBPUYGCGSA-N 350.499 4.194 30 1 FIEF CC1=C2C[C@H]3C[C@H](CO)[C@H](C)[C@@]2(CC1=O)[C@@]3(C)CCc1ccc(O)cc1 2356676251 QZWWCDOHKKJBOK-MNDYUXMSSA-N 354.490 4.275 30 1 FIEF C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(Cl)cc2)[C@@H]1n1ccnc1 66112711 RIHDFCZNDAOVEA-UOPBXGRVSA-N 367.836 4.480 30 1 FIEF O/N=C(\NCc1ccncc1)c1ccc(Oc2ccc3ccccc3c2)nc1 72181995 KQCYVBWXOFXTIA-UHFFFAOYSA-N 370.412 4.348 30 1 FIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc3[nH]ccc3c2)ccc1O 139538638 CRUBJRVJWYVQOK-YPCIICBESA-N 361.397 4.137 30 1 FIEF COC1=C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2C1=O 587524983 OFYPBKPEXPLXNZ-HSZRJFAPSA-N 360.409 4.153 30 1 FIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(F)c1S 587893221 NWRPBDWNZDEJCG-UHFFFAOYSA-N 368.260 4.132 30 1 FIEF C=C1CCC[C@@H]2[C@@](C)(CC3=C(O)C(=O)C=C(NC)C3=O)[C@H](C)CC[C@@]12C 1857750580 XQQSHLVZAKUOGJ-ZKZNVZPYSA-N 357.494 4.243 30 1 FIEF C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@@]3(C)O[C@@](C)(CC[C@H]3OC(C)=O)[C@H]2O1 2356557332 KLLAHMMFKGFNOR-WTSGAWDXSA-N 362.510 4.272 30 1 FIEF O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCc1ccccc1 68573483 HJXMRUPODWLMOQ-UHFFFAOYSA-N 369.183 4.339 30 1 FIEF biogenic C#CC(C)(C)Nc1ccnc2sc3c(=O)n(-c4ccc(C)cc4)cnc3c12 71294967 CFHPFTHTFUZXBT-UHFFFAOYSA-N 374.469 4.128 30 1 FIEF CCc1ccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc1Br 586976465 FJGVVGCOMDRNLQ-UHFFFAOYSA-N 361.630 4.475 30 1 FIEF COc1cc(O)cc(-c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)c1 587932147 OIPQHFWTHQWELE-UHFFFAOYSA-N 366.380 4.354 30 1 FIEF CCc1cc2c(cc1C(=O)O)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653845343 SOEWEPBLLPZLKU-UHFFFAOYSA-N 358.397 4.170 30 1 FIEF C=CC(=O)Nc1ccc(C(=O)/C=C/c2ccccc2Br)cc1 1857648935 FUBSLVCGPVCHMM-FMIVXFBMSA-N 356.219 4.470 30 1 FIEF COC1=CC(=O)CCc2ccc(cc2)Oc2cc(cc(OC)c2OC)CC1 2356690904 PUHXYUWAJNNZST-UHFFFAOYSA-N 368.429 4.474 30 1 FIEF CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCN1CCCC1 27860510 QXJPAXIWZGNXKP-OQKWZONESA-N 351.446 4.170 30 1 FIEF C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]1(C)O[C@H]21 38159388 PTHKHRXTRBUUGO-RDBMZPLXSA-N 374.477 4.030 30 1 FIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1[C@@H](C)C=C[C@H]1C 72101584 XDYKFQFHMDJNDE-PHMUXJLZSA-N 367.449 4.284 30 1 FIEF O=C(O)/C(O)=C/C(=O)c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1 299859845 IKUFIINOCOGAOY-JAIQZWGSSA-N 365.360 4.052 30 1 FIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2)N1 587728733 AVGDWIDEUALHRK-ZMZPIMSZSA-N 359.242 4.258 30 1 FIEF 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]1C=O 2356395873 WKQRHRZRGKPYRA-ODNRDLGDSA-N 358.478 4.063 30 1 FIEF