smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)C(F)(F)F)c1ccc(Cl)cc1 71335073 PSGKERPUNLRSLF-LPYMAVHISA-N 399.712 4.030 30 1 GIEF COc1cc(NN=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC 72105550 VVLZWXYKHOWRIR-UHFFFAOYSA-N 388.423 4.121 30 1 GIEF N#Cc1ccc(-c2cnc3nc(N4CCC(N5CCCCC5)CC4)oc3c2)cc1 73296384 GEZPPVOYIBDUOD-UHFFFAOYSA-N 387.487 4.216 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccc(C)cc2)C1 87723307 MOEBYVAWAFLVIS-QGZVFWFLSA-N 388.305 4.345 30 1 GIEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)OC1)[C@H]2c1ccc(-c2ccccc2)cc1 146126620 QNTPLAVOJKUDEV-NRFANRHFSA-N 385.463 4.495 30 1 GIEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1Cl)C2=O 299855465 BCONBDQETGHVDJ-JAIQZWGSSA-N 387.863 4.295 30 1 GIEF C=CCN1CC(=O)O[C@@]2(CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CCC(=O)[C@@]5(C)CC[C@@H]43)C2)C1 473099595 GQTYAVSIZCEWOV-KYXRZVFMSA-N 399.575 4.382 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@]1(CO)O[C@H]1CC/C(C)=C/COC(C)=O)C(C)C 523042006 BDSYTHICQUIAEQ-XXUPQBFGSA-N 394.552 4.384 30 1 GIEF biogenic CCO/C=C(\C(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346178 HLEMRTGADNALLO-WEWMNUBZSA-N 384.403 4.158 30 1 GIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356337719 AJYMYDPCSNAOAB-ODXCJYRJSA-N 386.444 4.392 30 1 GIEF CNC1=CC(=O)c2cc(C=C[C@@H](O)CCCCCCCCC(C)C)nnc2C1=O 2356383936 FMMUVGBTBZRVJU-SFHVURJKSA-N 399.535 4.110 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O 28972538 ZHKHUDVCZTVZPU-HYTQYMIGSA-N 391.515 4.116 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801359 HHROUKGGPXNOOL-JIXKXSJPSA-N 388.552 4.219 30 1 GIEF Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1Nc1ncc[nH]1 98185816 GXWNIGAHKIQOKK-UHFFFAOYSA-N 385.471 4.353 30 1 GIEF Cc1cccc2c1CC[C@H](Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 101628849 PVJCCABRALTXFY-PVCXERSVSA-N 380.879 4.423 30 1 GIEF N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cc(Br)ccc12 299821979 CTZDCYRRDOHEHF-UHFFFAOYSA-N 396.273 4.433 30 1 GIEF O=C[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328077 AOAQGZBNLGAAKD-UNMCSNQZSA-N 398.336 4.263 30 1 GIEF C=C1CC([C@]2(CCCOC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587596888 PPOCEIUDFJJGRE-REWPJTCUSA-N 380.440 4.485 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1C1CCCC1 587880671 XADNZMJWGPDYDH-UHFFFAOYSA-N 376.287 4.085 30 1 GIEF CCC=C(C)C[C@H](C)C[C@@H](C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356437849 KGVANRZKBPUYPV-FCEWJHQRSA-N 385.504 4.223 30 1 GIEF C=CCC=Cc1cc2c(cc1O)O[C@@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O 2356620915 IWBCQVBHUFYGAK-FGZHOGPDSA-N 394.423 4.119 30 1 GIEF Cc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 7992599 KGRHYZRZPIYURN-QMMHLIDKSA-N 376.496 4.408 30 1 GIEF C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)N(O)C(N)=O 36184976 MCMUCDFOFIZPSA-AWEZNQCLSA-N 395.440 4.238 30 1 GIEF in-vivo COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101362 YFRANFUEKBKJIV-OCYIUTNCSA-N 395.506 4.174 30 1 GIEF COc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882966 PURSJGDNNJKMTH-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF Cc1cc(F)c([C@@H]2NCCc3ccc(F)c(C)c32)cc1B1OC(C)(C)C(C)(C)O1 962094773 SAPCPDDKAHIHFN-NRFANRHFSA-N 399.290 4.116 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCC3)cc2)s1 36185010 RDEMHJMDZIOERT-HNNXBMFYSA-N 384.501 4.381 30 1 GIEF C=CCN(C)c1nc(NCc2ccc(F)cc2)nc(Oc2ccc(OC)cc2)n1 82066333 RVXBOOVVAFHVAQ-UHFFFAOYSA-N 395.438 4.046 30 1 GIEF CC[C@@H](C)NC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(C#N)cc1 82158647 CIPQLCMTTZKSDN-CQSZACIVSA-N 389.459 4.057 30 1 GIEF C=CCc1cc(Cl)cc(CNCCCNC(=O)Nc2ccsc2)c1O 98208146 UOKNPGAMHLKAFJ-UHFFFAOYSA-N 379.913 4.137 30 1 GIEF in-vitro N#Cc1cc(Cl)c2[nH]c(CNC(=O)c3cccc(C(F)(F)F)c3)nc2c1 587112192 PYMQEAPBNZRERA-UHFFFAOYSA-N 378.741 4.037 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 587189918 GMCCIJRPLXTFQR-QMMMGPOBSA-N 377.629 4.385 30 1 GIEF COC(=O)c1cccc(Br)c1CC#Cc1cc(Cl)ccc1OC 587898388 JUYQPWXXKZLIJV-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12c1ccccc1C[C@@H]2CN 963199905 ZOJOUHMUFKREHI-RCXJIHSJSA-N 379.507 4.184 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@@H]2CO1 2356383282 HYXUISFNSHWNBX-LKNMKHRSSA-N 392.879 4.032 30 1 GIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(Cl)cc1 102130323 TUAUKUIOXXKHHS-MFOYZWKCSA-N 385.803 4.061 30 1 GIEF O=C(/C=C/c1cccc(OC[C@@H](O)CNC2CCCCC2)c1)c1ccccc1 28891105 GZVSFGZRKSKCFC-FRFYRWIFSA-N 379.500 4.245 30 1 GIEF CCC=CC[C@H](C=C[C@@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)OC)OC(C)=O 2356579862 FZOZVCFDRURPGE-NJYVYQBISA-N 388.504 4.492 30 1 GIEF O=C1C(SCc2ccc(Cl)cc2)=C(N2CCOCC2)C(=O)c2ccccc21 98082670 NJWFREHNXCSYRD-UHFFFAOYSA-N 399.899 4.196 30 1 GIEF C[N@@+]1(CC(=O)c2ccc(I)cc2)CCCc2ccccc21 254071213 RJYGNZIGNQIWJA-FQEVSTJZSA-N 392.260 4.057 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1NC(N)=S 587913713 DIPFVUTYFVAMHX-UHFFFAOYSA-N 384.810 4.423 30 1 GIEF CC(=O)c1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892228 NSXREBHRVOJLQS-UHFFFAOYSA-N 396.220 4.185 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(CCCCF)c1 587892212 MZVRJLHNRJXERE-UHFFFAOYSA-N 393.289 4.391 30 1 GIEF COc1ccc([C@@H](C#N)[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1 587418384 GZJRLSTYSMTMIN-WHSLLNHNSA-N 383.831 4.171 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@]3([C@@H](C#N)c1ccccc1)C(F)(F)F 963059760 ULIJTUZNGCRXLE-UWJYYQICSA-N 397.400 4.454 30 1 GIEF C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 15107423 CFUPNMDNSQIWBB-YIFRAJIOSA-N 390.520 4.260 30 1 GIEF endogenous,in-man C#Cc1cc(Oc2cnc(N)nc2N)c(C(C)C)cc1OCc1cccc(F)c1 167068379 AVEWHGMJDIGQCO-UHFFFAOYSA-N 392.434 4.256 30 1 GIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1F 1857541974 OZSNVZYZMXFYQK-HNNXBMFYSA-N 392.883 4.426 30 1 GIEF N#Cc1ccc(/C=C/c2nc3cccc(F)c3c(=O)n2-c2cccc(C#N)c2)cc1 1857574887 ROANFESMHOIVPT-VAWYXSNFSA-N 392.393 4.439 30 1 GIEF S=C(N/N=C\c1ccnc2ccccc12)Nc1ccc(Br)cc1 1857619177 MMXBGZHOODQDFX-JAIQZWGSSA-N 385.290 4.318 30 1 GIEF C/C=C(/C)C(=O)O[C@H]1C[C@@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O 6006486 IQWVFAXBJQKUDH-URJPLPPWSA-N 376.493 4.158 30 1 GIEF CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 13915778 FBVTWLBYMYCVOT-XLCDLSQCSA-N 384.428 4.153 30 1 GIEF in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3nccs3)cc2)cc1 113238894 BDEILZTUZZIPHX-QGZVFWFLSA-N 390.508 4.189 30 1 GIEF Cc1nn(-c2ccccc2)c(Cl)c1[C@H]1C2=C(CCCC2=O)OC(=N)[C@@H]1C#N 169689411 MGTAMMVZWRIZDB-DYVFJYSZSA-N 380.835 4.072 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2F)N1 587725696 RQCSKLAZNSYYOF-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(C3CC3)c2c1 587886592 MRDQEHNOWDPOHG-UHFFFAOYSA-N 398.293 4.458 30 1 GIEF C=CCN(C)Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 13602079 PKPFOKUGGNZCHJ-XMMPIXPASA-N 397.515 4.409 30 1 GIEF N#Cc1ccc2oc(=O)n(CN3CCC[C@H]3c3cccc(Br)c3)c2c1 169341772 LNFKZDJGKLPHIP-INIZCTEOSA-N 398.260 4.023 30 1 GIEF Cc1ccc(C)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473200989 NPWRMZGYQCJQTN-UHFFFAOYSA-N 397.431 4.302 30 1 GIEF O=C(O)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090286 PPBGVBVAJIVKJQ-UHFFFAOYSA-N 380.166 4.186 30 1 GIEF C[C@H](C#N)[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334315 DSIBWDMSDJJCIS-LMIFWLCCSA-N 388.398 4.340 30 1 GIEF C=CCN(CC=C)Cc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587387650 QZNCURZJGAGGHZ-HSZRJFAPSA-N 392.499 4.466 30 1 GIEF COc1ccnc(-n2cccc2[C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C#N 587510964 CNTVTFONQSYVDA-QFIPXVFZSA-N 399.450 4.338 30 1 GIEF Cc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC#N 587748956 CDOKZDBGFUYLHR-MGNBDDOMSA-N 376.273 4.154 30 1 GIEF CCOCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883391 JNAUENSALJENFC-UHFFFAOYSA-N 376.283 4.240 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CCN2C(=O)OC(C)(C)C 587910371 XIDCWKMYGIISFB-UHFFFAOYSA-N 384.863 4.441 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 587918219 HGCFHFRAGZQXOY-UHFFFAOYSA-N 397.883 4.163 30 1 GIEF Cc1ccc(-n2[nH]c(C)c(C=Nc3ccc(OC(F)(F)F)cc3)c2=O)cc1 1857595393 ARRAGQNFRXSLFK-UHFFFAOYSA-N 375.350 4.432 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)C[C@@H]12 2356438209 WUFZVQCRTJSIJT-TXHJEXAESA-N 376.493 4.210 30 1 GIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(OC(C)=O)cc1 2356478108 SETJXTDZSDYIJJ-UHFFFAOYSA-N 396.439 4.437 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@]2(C)CCC=C(C)[C@H](O)CC1 2356759550 YDCIWGCXNIKFHT-FVTFTPSCSA-N 378.509 4.033 30 1 GIEF CSc1cccc(/N=C(\O)CCS(=O)(=O)c2cccc3cccnc23)c1 4880429 OJWPISITCNSUMJ-UHFFFAOYSA-N 386.498 4.409 30 1 GIEF N#Cc1ccc(-c2ccc(OC[C@H](Cc3ccc(F)cc3)N(O)C=O)cc2)cc1 29323901 QMVPXGOXZBWYSB-QFIPXVFZSA-N 390.414 4.202 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(/C)CC[C@H]2OC(C)=O 238784980 OEGFAXMPAOHOCK-FIOVRRTFSA-N 376.493 4.254 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Br)s1)O2 587408819 DMWAVBBTCYSHED-INIZCTEOSA-N 377.263 4.176 30 1 GIEF COc1cc2c3c(c1)O[C@](/C=N/Nc1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587432358 KVGCCKVGPKAQLY-DCLWOCOOSA-N 384.435 4.436 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccc(CC#N)cn2)N1 587768400 CRGGWPLBPVAMCO-HXPMCKFVSA-N 388.284 4.257 30 1 GIEF Cc1ccc(Nc2ncnc3cc(OC(C)C)c4c(c23)OCCO4)cc1C#N 653861927 ZWNCQIXWOVNQET-UHFFFAOYSA-N 376.416 4.112 30 1 GIEF C=C1C2=C(C(=O)C(Br)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@]12O 1772654854 AILZLFBHVVSJKR-WOJBJXKFSA-N 393.321 4.257 30 1 GIEF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@]2(C)C(C)=CC(=O)C[C@@H]21 2356379715 GDQCRKMIILLWDW-NPNODJHLSA-N 390.520 4.405 30 1 GIEF O=C(O)CC[C@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 6579535 LVTKKMFCUNGENC-JOCHJYFZSA-N 398.480 4.439 30 1 GIEF CCCCCCCCCCC[C@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356364703 WTLXBZMNKFFTIE-SFHVURJKSA-N 391.560 4.210 30 1 GIEF 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(C#N)cc1 103203010 OJIBJWGRLULSGL-FRSVKTGGSA-N 379.456 4.028 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399810 OJXBUKBKWQOFGZ-GJOVVDJESA-N 386.580 4.160 30 1 GIEF CC(C)(C)c1ccc(C(=O)N2CC[C@@]2(C)C(=O)Nc2cccc(C#N)c2)cc1 61904941 SRXAJROEMUDVJJ-QHCPKHFHSA-N 375.472 4.099 30 3 GIEF Nc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(N)c3)C2=O)c1 49088597 YKKDDNKXNZQANP-FWSOMWAYSA-N 395.506 4.403 30 1 GIEF O=S(=O)(/N=C(\O)Cc1csc(/C=C/c2ccccc2)n1)c1cccs1 45253149 DWFGIAAQYSKPCI-CMDGGOBGSA-N 390.511 4.263 30 1 GIEF Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4nccs4)n3)ccnc21 40864677 FLMLJCQCCSHCLT-UHFFFAOYSA-N 384.468 4.265 30 1 GIEF CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O 85584191 BZLYHECXGCSJJM-FCEUIQTBSA-N 382.541 4.240 30 1 GIEF biogenic,in-vitro CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2[C@@H]1CC=O)OCO3 238750470 DCCLPKYOMQPMMS-INIZCTEOSA-N 375.380 4.044 30 1 GIEF C=CC[C@@H]1C=C[C@H](ON=C[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](CO)O1 299813980 AJOILXIULYOGMB-JELQSWKKSA-N 387.520 4.127 30 1 GIEF COc1cc(C#N)ccc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587735382 WCYIUNMPENMZJI-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF Cc1cc(C#N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892587 AVPOJPKMHUFCJX-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF Cc1[nH]n(-c2ccccc2)c(=S)c1/C=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 169686832 RGIXEARARBMORM-VCHYOVAHSA-N 383.389 4.410 30 1 GIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@H](CCC2=CC[C@H](c3ccoc3)OC2=O)C1(C)C 2356392472 CUEAZXOXMHQMMQ-DFQSSKMNSA-N 386.444 4.077 30 1 GIEF N#Cc1ccc([C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27760141 NXCNRQBBNYHOOQ-VUUXZBNNSA-N 378.428 4.167 30 1 GIEF COc1c2occc2c(OC)c2c(/C=C(\C)N3CCCCC3)c(C#N)c(=N)oc12 64447283 ZCEKOFZOZZCKTN-OVVKKRDTSA-N 393.443 4.394 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(Oc3nccs3)cc2)s1 36185019 ZZTVAUQUVGPPAR-GFCCVEGCSA-N 385.470 4.060 30 1 GIEF Cc1ccsc1[C@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2 139364223 ONNJILHUFHKAKO-KRWDZBQOSA-N 378.457 4.317 30 1 GIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C/c1ccc([N+](=O)[O-])cc1 87722730 PLFJMTKUJWPCGG-NTEUORMPSA-N 382.426 4.096 30 1 GIEF C#CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 139165866 VJZUXGGDLNAGDQ-ACCUITESSA-N 393.450 4.235 30 1 GIEF CC(C(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68575346 PRLDLEAKHRCYIP-UHFFFAOYSA-N 375.137 4.452 30 1 GIEF biogenic COC(=O)c1[nH]nc(-c2ccc(F)cc2)c1C#Cc1cc(Cl)ccc1OC 587916992 VSNLJKOCIWNFEA-UHFFFAOYSA-N 384.794 4.064 30 1 GIEF Cc1ccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587821882 YKIQLGLZUHHGGN-VRHCTWJESA-N 376.269 4.455 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(O)[nH]c12 587886538 KCFGDVHCXRTFNO-UHFFFAOYSA-N 387.266 4.199 30 1 GIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 169721910 PHIJJWOYZQNENA-WHSLLNHNSA-N 386.407 4.047 30 1 GIEF C=CCN(CC=C)c1cccc(N2CC[C@@]3(O)C(=O)c4cc(C)ccc4N=C23)c1 1857748794 YDKVSBZZSFKLPC-XMMPIXPASA-N 387.483 4.041 30 1 GIEF CS(=O)(=O)c1ccc(C2=C(c3cccc(F)c3)C(=O)C3(CCCC3)O2)cc1 13559383 ZTKRIJHGXQFXOU-UHFFFAOYSA-N 386.444 4.010 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 82230786 LCLONUGBCWKLHY-IDYZVQQMSA-N 397.471 4.011 30 1 GIEF C=C1C[C@@]2(C)C(=CC1=O)[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)CC[C@@H]12 169362161 QLIIJFHJYJNOPO-JBLKGRTHSA-N 378.512 4.472 30 1 GIEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587192021 QHLRIIIHQUINCL-KRWDZBQOSA-N 397.866 4.439 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)c1cccc(Br)c1)O2 587378151 SBNNOBZCVNATSD-HNAYVOBHSA-N 385.261 4.371 30 1 GIEF COc1ccnc(-n2cccc2[C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C#N 587510962 CNTVTFONQSYVDA-JOCHJYFZSA-N 399.450 4.338 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2cccnc12 587898034 BFKGOULQJAIRJK-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccc(OC)cc2)C1 1772607424 JRQIAQFZBJFMSW-KFODEBRCSA-N 398.499 4.026 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 1857567337 XQQGCELVBDUHMT-UYAOXDASSA-N 385.822 4.245 30 1 GIEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccccc3F)o2)C[C@@H]1C(C)C 2356668849 DHPVXHJNZKITQN-CMKODMSKSA-N 381.495 4.496 30 1 GIEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(F)cc1)CCCCC3 28949170 FOVWZMHOHYTKQU-UHFFFAOYSA-N 385.489 4.471 30 1 GIEF CC(C)[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 29391722 CVLMLQAJUKLHIW-MFMILTCTSA-N 379.435 4.118 30 1 GIEF CC[C@H](C)N(C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)[C@H](C)CC 43019000 RXWITBVOSKAWTE-HTLXHUGFSA-N 381.904 4.005 30 1 GIEF Nc1nccn2c(C3CCC3)nc(-c3ccc(/C(=N/O)c4ccccc4)cc3)c12 96168088 ZKHBBYVOLCSBPJ-ZXVVBBHZSA-N 383.455 4.473 30 1 GIEF COC(=O)[C@H]1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921388 ZOIJNZDRMQITDU-VPBXCIAMSA-N 387.523 4.410 30 1 GIEF C=C1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 206447281 VCGZRAXATKIMPO-UHFFFAOYSA-N 385.427 4.379 30 1 GIEF N#Cc1cc(Cl)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1 587117170 AICUVNRYJFHOLP-UHFFFAOYSA-N 392.728 4.007 30 1 GIEF C=C1CC([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587613553 YMKQGQRWDOANLF-ZJSXRUAMSA-N 392.451 4.485 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)c(F)c2)N1 587725761 RYKMFPGXAHLIBP-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF COc1ccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808949 OXBGFSCSVWPMPK-XNPNBVRTSA-N 392.268 4.155 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(CCC#N)cc2C#N)cc1 587906830 UMUBPGBUIDOBNK-UHFFFAOYSA-N 386.842 4.397 30 1 GIEF CCN(CC)CC/N=C(\O)c1csc([C@@H](O)c2ccc(C(C)(C)C)cc2)n1 82083887 IIBTXTHNHSZWNM-SFHVURJKSA-N 389.565 4.169 30 1 GIEF COc1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)C(=O)C(F)(F)F)cc1 100364183 NSOPECLWMQEDGD-OEAKJJBVSA-N 384.741 4.131 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3ccoc3COc3ccc(C=O)cc3)[nH]c12 586900742 LCUVQEJBAWXLIX-UHFFFAOYSA-N 378.775 4.134 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C=C2C(C)(C)C)N1 587823873 SBYXZHXRPXWDMC-WLRWDXFRSA-N 378.285 4.429 30 1 GIEF CCOC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)c(OC)ccc2[nH]1 587911045 GCYLXMQGRIHWJX-UHFFFAOYSA-N 383.831 4.415 30 1 GIEF C=CCSc1nsc(NC(=S)Nc2ccc(Br)cc2)n1 1857571306 WBWZXCYJDLTFLP-UHFFFAOYSA-N 387.353 4.388 30 1 GIEF CC(=O)O[C@]1(C)CC=C2O[C@@H](C[C@@H]2C)C[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356457782 CBBOSFDWKOEJCI-BRBXFIBJSA-N 376.493 4.254 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356584923 XGMCSYYKIOLCAW-ZAMGYDSWSA-N 380.440 4.043 30 1 GIEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943968 SKJJFXHBYLVVKU-QGZVFWFLSA-N 398.768 4.483 30 1 GIEF Cc1ccc(Sc2cnc(Nc3ccccn3)s2)cc1C(=O)NCCC#N 29038323 ZGXYSCDQVGNQKN-UHFFFAOYSA-N 395.513 4.385 30 1 GIEF N#Cc1ccccc1[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242384 SMPANMCXFZXSLU-HNGFRQLTSA-N 378.428 4.167 30 1 GIEF O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c[nH]c4ccccc34)C2)cc1)NO 49069722 ULWWEFQRNUGZPN-TZZQJPOUSA-N 375.472 4.066 30 1 GIEF C=C/C=C/[C@@H]1C(=C)CN2[C@@H](Cc3ccccc3)C(=O)O[C@@H](Cc3ccccc3)[C@@H]12 95783742 FHARUMSBTKBVLK-AZCHUFLVSA-N 385.507 4.365 30 1 GIEF C/C(=N\Nc1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)n2)c1 96272588 SRHYHOMDTHOSKG-WYMPLXKRSA-N 389.440 4.288 30 1 GIEF CCOC(=O)[C@@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@@H]1c1ccccc1 101646451 MYTCOLMMQIXIBI-VWNXMTODSA-N 391.511 4.419 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C#N)c1nc3ccccc3[nH]1)CC2=O 587488010 XCAHPJTXLVMROE-OYHNWAKOSA-N 375.428 4.252 30 1 GIEF C[C@]12CCC(=O)C=C1CC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604986 WNJLUJGAVHERHI-VJBMBRPKSA-N 376.408 4.182 30 1 GIEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN(C)C1CCCCC1 587874660 FHACRUQQHZEZBY-UHFFFAOYSA-N 393.358 4.476 30 1 GIEF CN(C)c1ccc(/C=C2\Oc3ccc(C#Cc4cccc(N)c4)cc3C2=O)cc1 61948101 QALHXWCSDDJWRF-JLPGSUDCSA-N 380.447 4.351 30 3 GIEF O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)c1cccs1 103238407 GCPAKFCNXLGGMU-ZCXUNETKSA-N 378.409 4.163 30 1 GIEF Cc1cc(OCC(=O)Nc2ccc(Cl)cc2)nc(Nc2ccc(C#N)cc2)n1 299861198 KWLUSPYDUJEUCO-UHFFFAOYSA-N 393.834 4.071 30 1 GIEF Cc1ccc(N2CCN(CCCn3nc(-c4ccccc4)c(C#N)c3C)CC2)cc1 473118010 JWMRTQQRBINKKT-UHFFFAOYSA-N 399.542 4.251 30 1 GIEF COc1cc(F)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893784 DBYUJDKFVDTCNM-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12c1ccccc1C[C@H]2CN 963199889 ZOJOUHMUFKREHI-DFCKQENNSA-N 379.507 4.184 30 1 GIEF O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)c1cc[nH]c1 1772622510 FNLSVKJLZOJHKC-SOFGYWHQSA-N 383.407 4.492 30 1 GIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](c3ccc(=O)oc3)CC[C@]12O 2356566899 YRBVLOVGZCCAQL-NTQRXFJSSA-N 380.484 4.146 30 1 GIEF CC(=O)OC[C@H](C)C=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 2356461511 JIJBMACTNXVQDV-WDQPAMAPSA-N 388.504 4.325 30 1 GIEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 2356657246 ZQUUBRUJNWEHHO-XUVXKRRUSA-N 382.497 4.110 30 1 GIEF CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCCCC)[C@H]1C2 2356683698 BZAWNFITIBUUFL-QTDGGUCWSA-N 388.504 4.015 30 1 GIEF COc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569892 NHCWGLUETUKEHS-REWPJTCUSA-N 387.391 4.172 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc2[nH]c(=O)cnc2cc1C(F)(F)F 587913870 LVHMEEKSMKQRNY-UHFFFAOYSA-N 378.737 4.004 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCNCC2)c(C(F)(F)F)c1 587913977 RDFSYTSCSGJQLD-UHFFFAOYSA-N 394.824 4.177 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC#N)cc2)N1 587734731 SSMZBORMHICDAV-BLVKFPJESA-N 389.268 4.288 30 1 GIEF CC1(C)C[C@@H](n2cc(-c3ccccc3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O 1772597245 XDLRRMNAIVVZGU-GOSISDBHSA-N 385.423 4.018 30 1 GIEF C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)CCC(=O)O 1772651622 CJEPIZQKXRHRHR-SNBFIFMXSA-N 382.412 4.053 30 1 GIEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccccc1C#N 29485784 BUAKMYMIHGCLEQ-SFHVURJKSA-N 393.541 4.480 30 1 GIEF C/C=C1/OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2O)C1=O 95486327 AMDNVTSDWCHFAA-CRKCGEKBSA-N 376.364 4.018 30 1 GIEF biogenic,in-vitro CCOc1cc(/C=C\C(=O)O)c(C#Cc2cc(Cl)ccc2OC)cc1OC 587899962 FUMXQJIKGHQKLN-YFHOEESVSA-N 386.831 4.254 30 1 GIEF COc1ccc(Cl)cc1C#CCc1cc(=O)oc2cc(OC)c(OC)cc12 587900507 RRSMRGPMCLZDLJ-UHFFFAOYSA-N 384.815 4.066 30 1 GIEF CCOC(=O)c1c[nH]c2cc(C)c(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587909469 XFYJFIDGBMLWJO-UHFFFAOYSA-N 395.842 4.075 30 1 GIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCCCC#N)c1ccc(C#N)cc1 963608488 LHBKADJGJBCFLE-OSPHWJPCSA-N 389.499 4.437 30 1 GIEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2cccc(-c3ccccc3)c2)C1 1857616778 ICRORCADNGFMNL-GSTCZNPNSA-N 399.494 4.007 30 1 GIEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1COC(C)=O)C(C)C 2356399684 DGPJCQKLZRTTKI-BVAFDOMYSA-N 394.552 4.334 30 1 GIEF CCCCCCCCCC[C@@H]1C[C@@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 2356479364 NGPDWZZUXGGLNN-XUVXKRRUSA-N 384.513 4.334 30 1 GIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]3N4)cc2)c1 100106750 PICHFSVJGUWGSW-UBRQYEGLSA-N 385.511 4.072 30 1 GIEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(Cl)cc1)C(C)C 72183012 UNPBQVLISQHMNQ-PYCFMQQDSA-N 377.872 4.328 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 36378464 WMGWWFHPPNGBBT-UAPSUKLOSA-N 376.493 4.014 30 1 GIEF CCOS(=O)(=O)/C=C/c1ccc(OCc2cc(-c3ccccc3)on2)cc1 84731114 AHBNPUGJUDOXSD-OUKQBFOZSA-N 385.441 4.258 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c(C=O)c1 587900442 PTUHUISVAVKZIW-UHFFFAOYSA-N 379.637 4.332 30 1 GIEF C=CCc1c(O)c(OC)cc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 685935781 AJYMYDPCSNAOAB-FKIZINRSSA-N 386.444 4.392 30 1 GIEF biogenic,in-vitro O=C(CS)NC[C@H](S)CCCn1ccc2cc(Cl)c(Cl)cc21 1772622754 VIRWLKTZKIZOSE-LLVKDONJSA-N 377.362 4.073 30 1 GIEF O=C(O)c1ccc(N/C(S)=N/N=C/c2cc(Cl)cc(Cl)c2O)cc1 13475375 QMGQAJPXSFAAJN-CNHKJKLMSA-N 384.244 4.129 30 1 GIEF O=C(/C=C1\Nc2ccccc2C(=O)N2CCC[C@@H]12)/C=C/c1c[nH]c2ccccc12 15274322 NYQWWRQVZXCLIH-NLLZLTKUSA-N 383.451 4.364 30 1 GIEF O=C(/C=C/c1cccnc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 1857591887 BTVIJUKWOHQYAU-MDWZMJQESA-N 396.450 4.197 30 1 GIEF C=CCc1cc(OC)c(O[C@H](C)Cc2cc(OC)c3c(c2)OCO3)c(OC)c1 13311394 KMIKEENHZISTPD-CQSZACIVSA-N 386.444 4.180 30 1 GIEF biogenic N#Cc1ccccc1[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27748817 SMPANMCXFZXSLU-SUYIFQBGSA-N 378.428 4.167 30 1 GIEF CCN(C)CCCc1ccc(NC(=O)c2ccc(C#N)o2)c(N2CCCCC2)c1 29039467 LPDNURVKUXADQK-UHFFFAOYSA-N 394.519 4.278 30 1 GIEF CC[C@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2ccc(C#N)cc2)C1 82158593 JVQFPBUCIVDTLI-IRXDYDNUSA-N 391.519 4.122 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 103537691 CYMUPJXWBLJEOK-PMIVHWTLSA-N 385.460 4.408 30 1 GIEF C=C1[C@@H](NC)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)NC)[C@@H](O)C[C@]12C 257526274 QULCKGMWHKWYOC-ZHJFBTNHSA-N 388.640 4.368 30 1 GIEF NS(=O)(=O)c1ccc(/N=C/c2ccc(Br)c3ccccc23)cc1 473130720 LJSBUEZSIBPXDQ-RGVLZGJSSA-N 389.274 4.000 30 1 GIEF N#Cc1cc2nc(-c3csc(=Nc4cccc5ncccc45)[nH]3)[nH]c2cc1C#N 587016964 GGCKVZWXHCMAHN-UHFFFAOYSA-N 393.435 4.143 30 1 GIEF O=C[C@@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587506985 ZPICIBGUTRZMBC-HXUWFJFHSA-N 385.257 4.388 30 1 GIEF COc1ccc([C@]2(Cc3ccccc3C#N)NCCc3ccc(F)c(C)c32)cn1 962299414 NKFJOBOSEDTMJJ-DEOSSOPVSA-N 387.458 4.041 30 1 GIEF C[C@H]1c2ccccc2CC[C@]12c1ccc(B3OC(C)(C)C(C)(C)O3)c3c1CCN32 963155465 HBUQWPISWQEJSV-IVCQMTBJSA-N 387.332 4.307 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 34168982 WMGWWFHPPNGBBT-ZTJFARLISA-N 376.493 4.014 30 1 GIEF CO/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21 40567190 GUQZPJFKBPZFKQ-RCCKNPSSSA-N 384.233 4.131 30 1 GIEF Cc1cccc(C(=O)c2cccc(/C(=N/NC(N)=S)c3cccc(C)c3)c2)c1 145643934 YDGLKZFQXLIQQJ-NJNXFGOHSA-N 387.508 4.120 30 1 GIEF N#Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1C#N 587090162 MHHHHDNGRILITP-UHFFFAOYSA-N 386.177 4.231 30 1 GIEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)o1 587571858 RPNFLHGJHNMBHR-SIKLNZKXSA-N 375.380 4.373 30 1 GIEF COc1ccc(Cl)cc1C#Cc1nn(C(=O)OC(C)(C)C)c2ncccc12 587913586 XUPQKTNUAFZSBR-UHFFFAOYSA-N 383.835 4.276 30 1 GIEF CCN(CC)CCC/N=C/c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12 1779698558 PSJCDPCJQHOJTB-KOEQRZSOSA-N 391.515 4.156 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 2356682473 VFPQPXZZTAZBAX-MZURWIMNSA-N 382.500 4.334 30 1 GIEF C[C@H](CS)C(=O)N1[C@@H](SCc2ccc3ccccc3c2)CC[C@H]1C(=O)O 40430346 VXGLPINCJFPBLI-BVGQSLNGSA-N 389.542 4.041 30 1 GIEF Oc1ccccc1/C=N\Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 64245712 JMWJUEZRVSYARP-OYKKKHCWSA-N 394.438 4.179 30 1 GIEF N#Cc1ccc(COc2c(-c3ccccc3)oc3cc(O)cc(O)c3c2=O)cc1 64512746 WAJORLJEUDUILL-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccc(C)nc1OCc1cccc(F)c1 72186498 QUERANRNZPGWGG-UHFFFAOYSA-N 395.434 4.042 30 1 GIEF N#Cc1cccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586985568 OQZXDACLTFXTRG-GOSISDBHSA-N 381.277 4.382 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3ccnc(OCC(F)(F)F)c3)nc2c1 587092248 UFCYQQRVCJHWAP-UHFFFAOYSA-N 397.154 4.200 30 1 GIEF N#Cc1c(F)cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587557847 PDMFRQAIYLGRSW-GHTZIAJQSA-N 379.318 4.245 30 1 GIEF Cc1cc([C@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F 587717499 LCFLBMYPBSNTAV-VOJFVSQTSA-N 380.232 4.012 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2F)N1 587724173 FFJGIBJWVQTSMT-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(O)nc2ccccc12 587876559 IGEQGTGGXSSXFY-UHFFFAOYSA-N 399.277 4.152 30 1 GIEF CCCN1[C@@H](C)Cc2ccccc2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 963244382 WLFJYUTZFDQFET-IBGZPJMESA-N 387.527 4.346 30 1 GIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cccc2c1C=C1NC(=O)[C@H](C)NC1=O 2356386311 CVRBXJYAJQNPNW-HNNXBMFYSA-N 391.515 4.116 30 1 GIEF C=C1CC(=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@@H]12 2356550280 SWDXYFIXGCHEQG-FVTFTPSCSA-N 390.520 4.357 30 1 GIEF CNCC(=CCCC(=O)O)CCCCCCC[C@H](C=O)[C@H]1C=C(CCN)CC1 2356738105 YFQPQWKUHBPYIB-FGZHOGPDSA-N 392.584 4.228 30 1 GIEF COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC 13818064 KCWYZUQTPZAYAJ-UHFFFAOYSA-N 387.525 4.262 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27428071 QIBVNQVSBBLQKG-ASPNNECTSA-N 396.527 4.388 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4cc(Cl)ccc14)[C@@H](C2)C3=O 587421497 MTVVZPSMEMJDOA-BTYIYWSLSA-N 378.815 4.386 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(C(F)(F)F)n1 587891512 ISJDKANOFKQDGU-UHFFFAOYSA-N 393.217 4.179 30 1 GIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894411 IOSNOSHLHYRJDP-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2[N+](=O)[O-])cc1 1857589621 SZWPTLZIINMVRS-BUHFOSPRSA-N 394.390 4.336 30 1 GIEF Cc1c(/N=C2\CCC[C@@H]3[C@H]4CCCN5CCC[C@@H](CN23)[C@@H]45)cccc1[N+](=O)[O-] 1911583689 JCCSKJSHSWIBRM-GHXKGNRXSA-N 382.508 4.292 30 1 GIEF CC(=O)O[C@H]1[C@@H]2O[C@]2(C)CCC=C(C)C[C@@H](OC(=O)C=C(C)C)[C@H]1C(C)C 2356397515 CSDVZHYNOKGRFJ-OHLDOZIISA-N 378.509 4.356 30 1 GIEF C=C1C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@@H]2OC(C)(C)O[C@H]12 2356433977 AHEMAAQOINXZNG-DLVWLYBMSA-N 394.552 4.228 30 1 GIEF CCCCCCCC[C@H](O)[C@@H](CCCCCCCC(=O)O)OP(=O)(O)O 59207259 UELBXEKQONEDKM-DLBZAZTESA-N 396.461 4.391 30 1 GIEF in-vitro CC[C@@H](C)n1ccnc1/C=C1\CN(C)C/C(=C\c2nccn2[C@H](C)CC)C1=O 103248389 RCJGOSCIDCTLIK-IKKASNKESA-N 381.524 4.003 30 1 GIEF CO/C(=C/C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1OC)C=CC(C)(C)O2 238734509 RIWDDIWRBNUCBN-UDWIEESQSA-N 394.423 4.478 30 1 GIEF COc1cc(F)cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896853 ZQBKCGUBPLNHSR-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF C=CCn1c(S)nnc1-c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587919111 SNTXFIQWWWWBSI-UHFFFAOYSA-N 381.888 4.482 30 1 GIEF C=N[C@@H]1[C@@H]2[C@H](CC[C@]1(C)O)[C@](C)(N=C)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C)O1 2356432294 WYVCWZIECDNJPV-KIPTXZGASA-N 389.584 4.119 30 1 GIEF C=C1CCC=C(C)CC[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 2356475792 QAAVINGBTKKGMU-SFTDATJTSA-N 390.520 4.285 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27428062 QIBVNQVSBBLQKG-WDAZEDBQSA-N 396.527 4.388 30 1 GIEF C/C(=N\Oc1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28977249 VGYQUFQHOPWXAN-KEBDBYFISA-N 392.786 4.405 30 1 GIEF O=S(=O)(O[C@@H](CNCc1ccccc1)c1ccccc1)c1ccc(F)cc1 73141486 CMIPJNLCBAQUPF-NRFANRHFSA-N 385.460 4.062 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)C2=C(O)N(C)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1 100553559 FTSNQPKFBXLCCS-UFWXTQSWSA-N 390.483 4.332 30 1 GIEF COc1cc(/C=C/C(=O)/C=C(\NCc2ccccc2)SC)cc(OC)c1OC 103130558 HIGZGBQJSQXRGU-QQQPHYRHSA-N 399.512 4.289 30 1 GIEF Cc1c(/N=C2/C(=O)Nc3ccccc32)cccc1/N=C1/C(=O)Nc2ccccc21 103181642 LFRKFTFJZVURAD-UHFFFAOYSA-N 380.407 4.141 30 1 GIEF Cc1ccc(CN2c3ccsc3C(O)=C(/C=N/C(C)C)S2(=O)=O)cc1 103537166 RUUALFLBIVNFBC-VXLYETTFSA-N 376.503 4.112 30 1 GIEF CC/C=C1\C(=O)[C@@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 104691887 VDSYKNKWFOBZEA-CVFKRHGOSA-N 380.484 4.329 30 1 GIEF N#CC[C@]1(c2cccc3c2OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587509161 YAGWDQVABKQVNH-HSZRJFAPSA-N 375.424 4.111 30 1 GIEF C[C@@H](N=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882954 PEDXCGFUNFBIAK-GFCCVEGCSA-N 391.254 4.237 30 1 GIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(OC)cc1 1857753995 KFJNBWOOUKQOTC-UHFFFAOYSA-N 391.467 4.096 30 1 GIEF O=S(=O)(/N=C(O)/C=C/c1ccc(CCc2ccccc2)o1)c1cccs1 45300868 JCERIEMCGXXGDW-OUKQBFOZSA-N 387.482 4.485 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1 214545246 XWICYONKRAKFAQ-OUKQBFOZSA-N 393.402 4.126 30 1 GIEF in-vitro Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(Br)cc1F)O2 587380724 CAJIEHXKBNTXEQ-SFHVURJKSA-N 389.224 4.253 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](C#N)C1 587517352 LNJFWQFOQHAGKS-QMHKHESXSA-N 396.487 4.050 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)[C@H](C)CCC[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356550912 VLTIKKJYNDMBON-ZHHJKBAOSA-N 378.509 4.321 30 1 GIEF C=CCCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccccc1Br 199734572 DLBXTJKTODGLQZ-JLSDUUJJSA-N 377.326 4.009 30 3 GIEF N#Cc1ccc([C@H]2NN=C[C@@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)cc1 1856340 FXGGGUCPVLDNJM-JRFVFWCSSA-N 379.419 4.191 30 1 GIEF O=C1NC(=O)[C@@H](Cc2ccc(C(=O)/C=C/c3nc4ccccc4s3)cc2)S1 29546483 FTRVJSRVXFNUDB-OAGJVSPASA-N 394.477 4.087 30 1 GIEF C=C1C[C@@]2(C)C(=CC1=O)[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)CC[C@@H]12 118934057 QLIIJFHJYJNOPO-RRLRHUJESA-N 378.512 4.472 30 1 GIEF N#Cc1cc2c(cn1)[nH]c1ncc(-c3ccc(CN4CCC(C#N)CC4)cc3)cc12 200097567 JSXCSUSMRGBMGM-UHFFFAOYSA-N 392.466 4.385 30 1 GIEF CCOC(=O)CNc1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587227445 NAPUIVORVSWROA-UHFFFAOYSA-N 388.349 4.095 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)cc(C#N)cc2F)N1 587718697 JFRWOCWWSJFVSS-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF COc1cc(/C=C\c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(O)c1O 587786933 YRNFMQIAGALYCU-IHWYPQMZSA-N 375.306 4.044 30 1 GIEF Cc1cc(C)cc([C@@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587815955 RQFBRXWNLJJLOM-BFUOFWGJSA-N 376.269 4.182 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)cc1C(F)F 587892094 KQAFJMWFXYGFEV-UHFFFAOYSA-N 384.209 4.347 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cc(F)ccc12 587895867 KSJKUINDHDAMJA-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF COC(=O)c1cc(Cl)c(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587900675 OUHLBPFOKZLAQJ-UHFFFAOYSA-N 380.183 4.097 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OCc1cc(C)on1 587900976 SWGCDAJEMFIHHR-UHFFFAOYSA-N 397.814 4.322 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc(C(=O)O)cc2)nc1 587908529 ZLJUSFJPGRBGJI-UHFFFAOYSA-N 380.787 4.029 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@]2(C)[C@@H]1OC(C)=O 2356322407 BVXLMMNMQUPTKS-MCXZFIIRSA-N 384.516 4.282 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1 587143092 VSDOXMRUINXVAP-ZDUSSCGKSA-N 393.647 4.232 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3)c(CC#N)c2c1 587648573 IQLNDNPKARYLRD-UHFFFAOYSA-N 389.274 4.067 30 1 GIEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894221 DKIJZGRKOYDTOC-UHFFFAOYSA-N 392.257 4.436 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C)c(C(=O)O)c2C)c1 587904989 FWTDPZDDXNWOKU-UHFFFAOYSA-N 380.831 4.249 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(CN2CCCN(C)CC2)c(F)c1 587916926 YSTFJJRYUROIOK-UHFFFAOYSA-N 386.898 4.025 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NCCSC)n(C(C)C)c1 587918932 CAZOACFNFQXHEI-UHFFFAOYSA-N 390.936 4.224 30 1 GIEF CCCCCCCCCCC[C@@H](Nc1ccc[nH]1)C(=CC(=O)O)CNC(=N)N 2356364701 WTLXBZMNKFFTIE-GOSISDBHSA-N 391.560 4.210 30 1 GIEF C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 2356380862 SQVLUKXMKYWAOR-SFHVURJKSA-N 382.456 4.240 30 1 GIEF CN(N/C=C1\C=CC(=O)C=C1O)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 13125107 WORUTOUXTIPERW-KNTRCKAVSA-N 396.450 4.216 30 3 GIEF CC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 72136469 KWRNRPCEDMZLJF-FQEVSTJZSA-N 389.904 4.300 30 3 GIEF COc1ccc(/C=C2\CCC[C@@H]([C@@H](NO)c3ccc(OC)cc3)\C2=N\O)cc1 102969615 LSPQAPMSPVMUIX-JDPPYNJTSA-N 382.460 4.438 30 1 GIEF COc1ccc([C@H]2CC(=O)N(c3ccccc3C#N)C2)cc1OC1CCCC1 34820573 TUEOZXRWMDRPNV-SFHVURJKSA-N 376.456 4.409 30 1 GIEF N#Cc1cccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)n1 73142405 VWNLCNQLVSUXGB-UHFFFAOYSA-N 399.429 4.427 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CCCN2)cc1 587883451 LQQOHKUDQZPSLG-FQEVSTJZSA-N 387.310 4.128 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnco2)cc1 587883430 LAMPPHYUOVALSZ-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 963224341 DSRYOPXCDWQSQR-HTAPYJJXSA-N 392.352 4.127 30 1 GIEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1 1857635677 MTSGCNSKQXDDFG-QGHYKFKQSA-N 384.428 4.025 30 1 GIEF COc1ccc([C@@H]2C(c3ccc(C#N)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857652581 YLFLMOCSNNSKDG-GOTSBHOMSA-N 378.435 4.467 30 1 GIEF O/N=C1/CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c3ccncc3)ccc21 100411207 JIGTUWSTWHIQQU-CHLDLMJESA-N 388.471 4.213 30 1 GIEF N#C[C@H](c1ccccc1)c1c(S)cnn(Cc2cccc3ccccc23)c1=O 102983949 DRKXVIHFRGPNDY-HXUWFJFHSA-N 383.476 4.389 30 1 GIEF CCN(CC)CCSc1ccc(/C=C/C(=O)NO)cc1NCc1ccccc1 118759856 SKUTVKKTLBSXRN-ACCUITESSA-N 399.560 4.251 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1CCC(C)=CC(=O)OC 2356755664 GHTSZUCBRNXYEQ-FUKQBSRTSA-N 390.520 4.407 30 1 GIEF CCN(CCC(C)C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144033936 USUDOECMAYUMFL-CMDGGOBGSA-N 386.540 4.018 30 1 GIEF O=C1Nc2c(Cl)cc(Cl)cc2/C1=C1/Nc2cc(F)c(F)cc2/C1=N\O 299866067 VDSNTUHBBZTJOX-XUGFXQJUSA-N 382.153 4.239 30 1 GIEF N#Cc1cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c2cc1C#N 586914429 IODRQXMLKIUQRH-UHFFFAOYSA-N 380.363 4.075 30 1 GIEF Cc1cccc(C)c1[C@]1(C=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587813651 DJHIGEWNXGDKDW-BFUOFWGJSA-N 376.269 4.182 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)c1O 587899910 JSEBMYVICSVQAK-UHFFFAOYSA-N 382.597 4.125 30 1 GIEF CN(Cc1cc(=O)n2c([nH]c3ccccc32)c1C#N)Cc1c(F)cccc1Cl 1857600521 IXNHKLLSMAQFAO-UHFFFAOYSA-N 394.837 4.077 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3ccncc3)cc2)cc1 113411015 WHEIZJYIMREXCG-LJQANCHMSA-N 384.479 4.241 30 1 GIEF N/C(C[C@@H](O)c1cccc2ccccc12)=N\N=C\c1cccc(Br)c1 299823110 SGULDKBNGKJMNY-QNDYCBLQSA-N 396.288 4.417 30 1 GIEF CC(C)(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587884819 QFPSVXIIQHIGGD-UHFFFAOYSA-N 391.298 4.276 30 1 GIEF O=Cc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894596 QILYROCUDCFMEM-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF N#Cc1ccc(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)cc1F 1857571965 IDOXXMJAAQMULN-UHFFFAOYSA-N 384.414 4.025 30 1 GIEF Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2C=CC#Cc2ccc(C(C)(C)C)cc2)cc1 1857623043 KGRHYZRZPIYURN-WXFUMESZSA-N 376.496 4.408 30 1 GIEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CCC(C)=CCO 2356460917 ONPOWLBCRWGGSD-SSQPMERFSA-N 392.536 4.199 30 1 GIEF N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1c[nH]c3ccccc13)CC2 12356347 JMYALEGZMZHDTN-MDZDMXLPSA-N 398.510 4.007 30 1 GIEF N#Cc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccccc43)cc2)cc1 473110540 WVTGOMUADLQPLS-UHFFFAOYSA-N 381.395 4.275 30 1 GIEF CC[C@@H]1CCCN(c2ncc(C#Cc3cc(Cl)ccc3OC)cc2CO)C1 587908815 CUUGHDNGDMFVGW-MRXNPFEDSA-N 384.907 4.262 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC(CO)CO 2356644165 VEDMLVJKGIUJRR-NEKRIBJYSA-N 378.553 4.408 30 1 GIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)O[C@H]2OC(=O)C[C@H]1C2=CCC=C(C)C 2356794805 ICVQAEATHLDGPT-VXSCBNMQSA-N 390.476 4.009 30 1 GIEF CC1CCN(c2cc(C3=CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 29047003 RQFFOLKOUGRFPD-UHFFFAOYSA-N 390.487 4.017 30 1 GIEF N#Cc1c(N2CCN(c3ccccc3)CC2)ccn2c(-c3ccccc3)cnc12 45353346 WLDCYITZBHAYSF-UHFFFAOYSA-N 379.467 4.200 30 1 GIEF C[C@H](NC(=O)CC#N)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1 149936119 UBKFZQQTLQEWFT-KRWDZBQOSA-N 389.499 4.170 30 1 GIEF CCCCCCCCc1cn(C[C@H]2O[C@H](OCCC(C)C)C=CC2=O)nn1 169353701 GAWQVHIKZPNWPR-RTWAWAEBSA-N 377.529 4.094 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(N(C)C)nc1OCc1ccccc1 587903204 MSLLHVJQOIAGIL-UHFFFAOYSA-N 393.874 4.183 30 1 GIEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1 61907086 NQAUPNRYOABXLW-XMMPIXPASA-N 386.495 4.109 30 3 GIEF S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccc(Br)cc1 49088506 YSWNGEMXJGJKKP-YBFXNURJSA-N 385.290 4.318 30 1 GIEF N#Cc1cc(C#N)c(NCCC2CCN(Cc3ccccc3)CC2)nc1Cl 96913140 KPKNMUAGNOEDIE-UHFFFAOYSA-N 379.895 4.193 30 1 GIEF CCCOC(=O)c1ccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916702 WCICTADPMZCRJA-QFIPXVFZSA-N 390.435 4.400 30 1 GIEF CC(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@H](C=O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccccc1 238750410 VPYYXCQUPJYKIT-ZZFXWGDVSA-N 384.516 4.270 30 1 GIEF COc1cc(O)cc(Br)c1/C=N/Nc1nc2ccccc2s1 261083118 CAYPYIUGJJUJJP-CAOOACKPSA-N 378.251 4.219 30 1 GIEF C#CC[C@@H](C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299855646 BDEUROAQBFDQAP-SECBINFHSA-N 378.288 4.451 30 1 GIEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@H]3C2=CO1 2356544783 CWVIMHNAZVLFBM-XPNTWCBSSA-N 384.472 4.347 30 1 GIEF COc1ccc(C=CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c(OC)c1OC 2356613777 YGWFPKQOJDPQNC-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)CC4=NO 263591709 VWFKUHYAMBBNFI-RNLQGSBTSA-N 391.508 4.088 30 3 GIEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccccc1 28871172 SFTKMHVYNSDTKL-MDZDMXLPSA-N 381.472 4.115 30 1 GIEF CCOc1cccc(OCC)c1C(=O)/C=C/c1c(OC)cc(OC)cc1OC 29052574 PORFYJAXLUREIY-VAWYXSNFSA-N 386.444 4.406 30 1 GIEF 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\OCCCNC)C[C@H]12 49803187 AQPJDSJOVJEDDW-MBSIOFBMSA-N 398.591 4.440 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@@H](C)[C@H]2OC(C)=O 169290326 KSMMWIWWLQEPOL-MXTYTIIJSA-N 376.493 4.110 30 1 GIEF CC[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 195371137 CMIRZOSWWZPOEV-MELMSTHVSA-N 392.528 4.064 30 1 GIEF COc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)c(F)c1O 1857554497 XXIRPPRBMDBZIJ-POHAHGRESA-N 382.210 4.027 30 1 GIEF CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2[C@H]1CC=O)OCO3 2356453602 DCCLPKYOMQPMMS-MRXNPFEDSA-N 375.380 4.044 30 1 GIEF C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Cl)cc3)N2C1=O 1626646 VLCLINDDXGXGCB-BTDLBPIBSA-N 380.856 4.322 30 1 GIEF C=CCSc1nnc2cc(CN3CCCC3)c(-c3ccc(Cl)cc3)nn12 1659245 ACMHWQYHSAZIDC-UHFFFAOYSA-N 385.924 4.319 30 1 GIEF CC/C(=N\OCC1CC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976942 AZLJEOFXBPGLTH-XDHOZWIPSA-N 384.807 4.142 30 1 GIEF CCCNC(=O)/C(=C\Nc1ccc(OCC)cc1)C(=O)c1ccc(Cl)cc1 96938324 HMRWJLKGQUMXKG-RGEXLXHISA-N 386.879 4.444 30 1 GIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1 100106019 GRVXKYZPBUYVDA-LNWKWYTESA-N 383.470 4.304 30 1 GIEF CN(C)c1ccc(/C=C2\Nc3ccc(I)cc3C2=O)cc1 101524319 FJVAZLHBKFAQQI-SXGWCWSVSA-N 390.224 4.007 30 1 GIEF C=C1C[C@]2(C)C(=CC1=O)[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 253689600 QLIIJFHJYJNOPO-AQJONMCKSA-N 378.512 4.472 30 1 GIEF COc1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1OC 586910177 MVPSHGDQWJBNQY-JOCHJYFZSA-N 386.492 4.230 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)noc2c1 587885488 KRYARNOTMQBQSK-UHFFFAOYSA-N 393.657 4.498 30 1 GIEF O=Cc1c(F)ccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892047 JYPJIUGHHWFMDI-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF CNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1OC[C@H]1CCCO1 587899796 HECMRDAYZLWMNY-HXUWFJFHSA-N 385.891 4.026 30 1 GIEF CCC/C(=N\OCc1ccccc1[C@@H](OC)C(=O)NC)c1ccc(Cl)cc1 103193009 WMNSNVWLYFRDKF-FIPQWBAWSA-N 388.895 4.495 30 1 GIEF C[N@+]1(CC(=O)c2ccc(I)cc2)CCCc2ccccc21 254071217 RJYGNZIGNQIWJA-HXUWFJFHSA-N 392.260 4.057 30 1 GIEF N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2c1c(Br)cc1n[nH]cc12 587623138 MBQSUTUJTRACSX-UHFFFAOYSA-N 381.189 4.074 30 1 GIEF C/C=C1/[C@@H](n2cc(CO)nn2)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1772634953 GEWYWRATWZGNQX-VJSBNCGGSA-N 395.547 4.400 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356784353 OGRRGFHZNDEDJU-LDSVZLMLSA-N 382.500 4.226 30 1 GIEF COc1ccc(C)cc1N(C(=O)c1ccc(C#N)cc1)C1=NC(C)(C)CS1 3342491 OUCSTAJPMIQMGG-UHFFFAOYSA-N 379.485 4.404 30 3 GIEF O=[N+]([O-])[C@H]1C/C(=N\N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)c2ccccc21 84756833 LAOZLHKREWZYPX-LBSLPOPVSA-N 384.848 4.423 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N(C)C 587880784 CFOPJXORZDRPIX-UHFFFAOYSA-N 375.299 4.078 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccon2)cc1 587883806 YUCJSTKIORXKQU-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF C=CCn1c(S)nnc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587919298 YDONXEAREBDVNA-UHFFFAOYSA-N 381.888 4.482 30 1 GIEF Oc1ccc(/C=N/c2nnc(Cn3c4ccccc4c4ccccc43)o2)c(O)c1 53243577 IWVRUWPAJREGCR-FSJBWODESA-N 384.395 4.388 30 1 GIEF O=[N+]([O-])c1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1 169311981 ONUZBUDCQAPXFR-SRZZPIQSSA-N 390.428 4.350 30 1 GIEF Fc1c(F)c(F)c(/C=C\c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(F)c1F 587134591 NLNYAVDJPUHEQY-UPHRSURJSA-N 380.198 4.189 30 1 GIEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)o1 587731251 HZVZJYLRNNXLGE-YPMLDQLKSA-N 377.257 4.490 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)[C@H]2CO1 2356383281 HYXUISFNSHWNBX-LJOBPSPCSA-N 392.879 4.032 30 1 GIEF CC(=O)O[C@]1(C)CC=C2O[C@@H](C[C@@H]2C)C[C@@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356457784 CBBOSFDWKOEJCI-VRYVMVSQSA-N 376.493 4.254 30 1 GIEF CNCC(=CCCC(=O)O)CCCCCCC[C@@H](C=O)[C@H]1C=C(CCN)CC1 2356738107 YFQPQWKUHBPYIB-YADHBBJMSA-N 392.584 4.228 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188803 OJXBUKBKWQOFGZ-VTPFNAKXSA-N 386.580 4.160 30 1 GIEF COc1cc(Nc2cc(-c3cccc(C#N)c3)ccn2)ccc1N1CCOCC1 95595827 WYFRHLVGTKZBGO-UHFFFAOYSA-N 386.455 4.209 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95871852 VGQBVJHJJAHLBS-ZLNRFVROSA-N 390.458 4.276 30 1 GIEF C[C@@]12CCCC(/C=N/Nc3ccccc3[N+](=O)[O-])=C1C(=O)O[C@H]2c1ccoc1 103288596 FOCOVEDZBOCDJA-MFBSEBAMSA-N 381.388 4.370 30 1 GIEF C=N[C@@H]1[C@H]2[C@H](CC[C@@]1(C)O)[C@@](C)(N=C)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C)O1 238775258 WYVCWZIECDNJPV-DKNXKHEBSA-N 389.584 4.119 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(C#N)c(F)c2)N1 587718011 HGMLXAAJVGQVIA-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587883082 VRQRFJZELWPLIC-UHFFFAOYSA-N 392.282 4.197 30 1 GIEF COC(=O)Cc1ccc(C(F)(F)F)cc1C#Cc1cc(Cl)ccc1OC 587914094 XAQXFUQPCHYFBQ-UHFFFAOYSA-N 382.765 4.483 30 1 GIEF C=CCn1c(C)cc([C@@]2(CC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962636012 VNLJKTOLKPXAAO-FYSMJZIKSA-N 393.531 4.342 30 1 GIEF Cc1csc(-c2cnc(N)c(/N=C/c3ccnc(NC(=O)C4CC4)c3)c2)c1 1857573203 PAUUDXGWLDDBGV-NUGSKGIGSA-N 377.473 4.195 30 1 GIEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@H](C)CC(C)(C)C2)c(OCc2ccccn2)n1 72185803 VDVAGAYYBNQXPL-MAUKXSAKSA-N 382.508 4.304 30 1 GIEF N#C[C@H]1c2nc3ccccc3n2C(=N)[C@@H](C#N)[C@@H]1c1cccc(Br)c1 169690459 SNCIYMPUFHKWJQ-VBQJREDUSA-N 390.244 4.169 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(I)cc2[nH]1 587191547 RFPWNBGVULUMMS-JTQLQIEISA-N 389.196 4.179 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc(O)[nH]c2cc1F 587896806 ZBHCUZWGUCFTJI-UHFFFAOYSA-N 391.229 4.030 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(Br)ncnc1C(F)(F)F 587915016 QHKIDOKRUYIURP-UHFFFAOYSA-N 391.574 4.320 30 1 GIEF C=CC[C@H]1C=C[C@@H](O/N=C\[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 8585496 AJOILXIULYOGMB-HKDLGMNLSA-N 387.520 4.127 30 1 GIEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(OC)cc4)c(OC)c(=O)c3c2O)O1 14827701 VXTJIBRFWJWOHR-HNNXBMFYSA-N 380.396 4.062 30 1 GIEF biogenic C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27425466 CRSWDONUEPIGLJ-SKYPZYDZSA-N 382.500 4.300 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188876 WGXIPTXZHSOQQB-OSWCTULTSA-N 386.580 4.112 30 1 GIEF Cn1c(/C=C/C(=O)c2cccc(O)c2)cc(Br)c1Br 96910047 LOBMNUIOHRLYIE-AATRIKPKSA-N 385.055 4.152 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3ccncc3)cc2)cc1 113411017 WHEIZJYIMREXCG-IBGZPJMESA-N 384.479 4.241 30 1 GIEF C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O 238774792 KADIYVLWRCUATM-QGZVFWFLSA-N 396.439 4.051 30 1 GIEF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1 299857517 FHVKUUAXZYQIOZ-OLCUMFGGSA-N 375.424 4.312 30 1 GIEF N#Cc1cc(Cl)c2[nH]c([C@@H](N)Cc3cccc(Br)c3)nc2c1 586983588 FGQHTWNAGOCWHX-ZDUSSCGKSA-N 375.657 4.093 30 1 GIEF N#Cc1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879983 NHKIGCPERMRYQS-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF COc1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587888466 ICCIFTOIFZEGDV-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CCN(CC)c1nc(C)c([C@]2(C)NCCc3c(OC)ccc(Cl)c32)cc1C#N 963271240 TUFUPISWBFIFPT-QFIPXVFZSA-N 398.938 4.179 30 1 GIEF CCO/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@]1(C)CC(C(F)(F)F)=NN1 28710523 OPGJBAYTGJPDGI-ARCFYCQJSA-N 392.303 4.314 30 1 GIEF C=C1CC(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)CC[C@H]2OC(C)=O 2356523276 LWIKHSRMXAERNW-QXUYBEEESA-N 390.520 4.404 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C=O)[C@]1(O)CC[C@@H]2c1ccc(=O)oc1 2356784355 OGRRGFHZNDEDJU-ZHIOLRMKSA-N 382.500 4.226 30 1 GIEF Cn1c(/C=C/C(=O)c2cccc(N)c2)cc(Br)c1Br 96910051 PSZGGOCMKVZKTB-AATRIKPKSA-N 384.071 4.028 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)CC4=NO 263591710 VWFKUHYAMBBNFI-SYPWZQQWSA-N 391.508 4.088 30 3 GIEF COc1ccc(S(=O)(=O)Nc2ccccc2-c2ccc(C#N)c(F)c2)cc1 473086666 BZCRXIUFMBZXPZ-UHFFFAOYSA-N 382.416 4.174 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccsc12 587898668 KJFPMWKDNDIMAT-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@]4(C)CC(=O)c5cc(C)cc(N)c5O4)[C@@H]3C[C@H]12 587408010 KLKOHCSSIMBKGR-IBWXWCFHSA-N 395.499 4.225 30 1 GIEF CCC=C1C(=O)[C@@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 1857622783 VDSYKNKWFOBZEA-WFBMQCHUSA-N 380.484 4.329 30 1 GIEF O/N=C(\NC[C@H]1CCCO1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72103349 RQVOIYOMDATHGA-CYBMUJFWSA-N 382.247 4.085 30 1 GIEF COC(=O)Cc1ccc2c(c1)NC(=O)c1ccc(-c3cccc(C#N)c3)cc1N2 87612922 NVBCKKAQOXPYEA-UHFFFAOYSA-N 383.407 4.250 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1S)[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 253737890 OSNQZIPYETVPQL-RUUXQIAESA-N 398.568 4.214 30 1 GIEF C=C(C(=O)OCC)[C@@H](OCCC(=O)OCC)c1ccc(Cl)cc1Cl 299838795 RCGRJYGMUYWMDS-MRXNPFEDSA-N 375.248 4.124 30 1 GIEF C=CC[C@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105954 CHARUMCCRNJXLD-DOTOQJQBSA-N 397.430 4.335 30 1 GIEF Cc1cc([C@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F 587713003 AXJKCVIITVSOKC-ZMZPIMSZSA-N 380.232 4.012 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)c(F)c2)N1 587725255 OEMJFUTUMAEVTP-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F 587913725 DVAPAQOYGUVLFC-UHFFFAOYSA-N 388.794 4.171 30 1 GIEF CC1(C)[C@H](C#N)[C@H]1[C@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964806 XVGQJKBFYWULCA-ZHALLVOQSA-N 378.438 4.368 30 1 GIEF CN1C(=O)C[C@H]2CN[C@](CC#N)(C34CC5CC(CC(C5)C3)C4)c3cccc1c32 963033795 UVWMEOLUQSEQGG-YYDFXVNHSA-N 375.516 4.065 30 1 GIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1cccc([N+](=O)[O-])c1 29060048 JWLRMBKRMUREIB-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF O=C(/C=C/c1ccc(OCCCCCN2CCOCC2)cc1)c1ccccc1 40918751 RSZDYUQANSPKJS-SDNWHVSQSA-N 379.500 4.464 30 1 GIEF C[C@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC=O)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 137366756 BRKREXSOPCTPTI-UPVUKQMHSA-N 386.580 4.014 30 1 GIEF C#Cc1c(OC)cc2c(c1C)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC(=O)[C@@]21C 143523538 NYQLNNYPSKJEBN-KOSDUOMESA-N 380.528 4.191 30 1 GIEF C[C@]1(c2ccc(C#N)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555348 GHQNWJLLCNXREG-SIKLNZKXSA-N 375.355 4.280 30 1 GIEF CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1N 587881239 QSBIHVKUTAYKPL-UHFFFAOYSA-N 375.299 4.409 30 1 GIEF COC(=O)Cc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587899812 FAWTVDJECUJROK-UHFFFAOYSA-N 394.210 4.026 30 1 GIEF CCCCCCC[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963494269 ZTNLEBPZKWFWOA-FDDCHVKYSA-N 382.504 4.299 30 1 GIEF CC(=O)OC[C@@H]1C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@]2(C)[C@@]12CO2 2356528779 HRDYCTWTALCFJU-HMNPXLOQSA-N 378.509 4.049 30 1 GIEF CC(C)=CCOc1ccc(C2=C(O)C(=O)C(c3ccc(O)cc3)=C(O)C2=O)cc1 2356874738 YYRUVXBPSHMMJH-UHFFFAOYSA-N 392.407 4.127 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 3978551 WMGWWFHPPNGBBT-CLMXJSBKSA-N 376.493 4.014 30 1 GIEF in-vitro COc1ccc(-c2csc3c2-n2cccc2/C3=N/OCCCN(C)C)cc1 29235246 ZDQXJMJOHCJDOK-QOCHGBHMSA-N 381.501 4.249 30 1 GIEF C=C(COc1ccc(C(F)(F)F)cc1)COc1ccc(OCC(=O)O)c(C)c1 40865299 UPRSRMWIUYSLOA-UHFFFAOYSA-N 396.361 4.491 30 1 GIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1ccc(Br)cc1 40916775 YLDUQUOZOMZQEQ-LJQANCHMSA-N 398.256 4.215 30 1 GIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccccc2OC)cc1 40974587 PLYRNQNBJLIQJX-FMIVXFBMSA-N 386.245 4.438 30 1 GIEF N#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3c(F)cccc32)cc1 45351767 QGOPGSLJJHVMPE-UHFFFAOYSA-N 398.393 4.426 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(O)c(-c3ccno3)c2)c1 59701674 PNEMHQWWAZTZBF-LJQANCHMSA-N 389.455 4.484 30 1 GIEF O=C1/C(=N/Nc2cccc([N+](=O)[O-])c2)C(O)=Nc2c1ccc(Cl)c2Cl 96910598 QWGJZHMFMHSSDM-MOSHPQCFSA-N 379.159 4.154 30 1 GIEF O=[N+]([O-])c1ccc(-n2nc(C(F)(F)F)c(/C=N/C3CCCCC3)c2O)cc1 104103103 POTZJIQDXXJSPV-UFFVCSGVSA-N 382.342 4.257 30 1 GIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@H]1c1ccc(OC)cc1 104116019 WMYZSQHBNGLAIW-GHNGSUTGSA-N 385.468 4.134 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(OCc3ccccc3)c2)cc1 113410742 IBBYBJXFDRSBPQ-LJQANCHMSA-N 384.479 4.128 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 194819714 MLKZRKSYSJALJV-KNNUGPISSA-N 378.512 4.472 30 1 GIEF Cc1cc(C#Cc2nc3cc4nc5ccccc5nc4cc3[nH]2)ccc1[N+](=O)[O-] 587262860 ZJXOHMIBPYMXSZ-UHFFFAOYSA-N 379.379 4.276 30 1 GIEF C=CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356736911 BIFACLOIZIKJPO-XJMWNJKVSA-N 384.516 4.433 30 1 GIEF CCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC 84596780 IYLAGDPJYVISHL-KRWDZBQOSA-N 396.461 4.355 30 1 GIEF CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(SC)cc3)c2C)C1=O 95586139 NBPUZOGYXACLDA-XDHOZWIPSA-N 396.512 4.166 30 1 GIEF C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2/C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12 142730908 GDFFKFZGNXTLCE-WTTDNRHPSA-N 392.536 4.389 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587605263 YQHNGHNJQWARLY-REWPJTCUSA-N 376.408 4.204 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)c(C#N)c2)N1 587719345 PSVYKQREGXRTQT-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)cc2)N1 587733386 QWELRLAENAWBLZ-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF Cc1c(F)cc(Cl)c(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891947 IMFFWRMYWJJXOF-UHFFFAOYSA-N 399.680 4.387 30 1 GIEF COc1ccc(COc2ncc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587907606 CZUZFIPZDAMJRA-UHFFFAOYSA-N 380.831 4.126 30 1 GIEF C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CCC2=C[C@@H]1OC2=O 1857584892 AXWUAGBXSRZAOF-ZCNNSNEGSA-N 397.427 4.295 30 1 GIEF CC(=O)O[C@H](CC(C)=CC(=O)O)[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21 2356690166 OGJIWAKJLZXQIS-DDHROXKOSA-N 376.493 4.317 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1c(Cl)cccc1Cl 40953458 QQQXAACGNHUCFY-DYBLOJMWSA-N 380.271 4.380 30 1 GIEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccc4occc4c3)[C@@H]2CC1 141169575 NVIYWVWPGLFIDI-FTHMOTIASA-N 395.499 4.358 30 1 GIEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2N1 587127333 XFTQKZYMMHQYLD-UJURSFKZSA-N 393.266 4.290 30 1 GIEF N#Cc1cccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c12 587154882 UQHKSHJKIKVDDH-UHFFFAOYSA-N 386.386 4.258 30 1 GIEF Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(F)n1 1772585105 XYAOXTVQJUOIPL-UHFFFAOYSA-N 380.398 4.136 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 13737941 OJXBUKBKWQOFGZ-KCQAWASRSA-N 386.580 4.160 30 1 GIEF O=C(CCC1=CCCN(CCCCc2ccc(-c3ccccc3)cc2)C1=O)NO 28955337 ZRAYNGLKWKDRGR-UHFFFAOYSA-N 392.499 4.121 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])cc1 29060472 KXBLZBZSMUAGFG-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccc3)C3CC3)CC2)cc1 103256736 SZRJACHFBPNVHW-VWLOTQADSA-N 390.527 4.337 30 1 GIEF CCN(CC)CCC/N=C/c1c(O)n(-c2ccc(C)cc2)c(=O)c2ccccc12 169689332 USXXQVHCSPGUEQ-KOEQRZSOSA-N 391.515 4.156 30 1 GIEF N#Cc1ccc(C(=O)N2CCC3(CC2)Nc2ccc(F)cc2-n2cccc23)cc1 205509451 FEXHXWRNUZRBAW-UHFFFAOYSA-N 386.430 4.045 30 1 GIEF C[C@@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299836919 IPIVDWUYUIUFPU-LLVKDONJSA-N 386.377 4.122 30 1 GIEF Cc1c(-c2nc3c(Cl)cc(C#N)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029674 RZSANZHVQTXYRF-UHFFFAOYSA-N 381.848 4.238 30 1 GIEF COc1cc(/C=C\C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc(OC)c1OC 587279378 HSLGEMXWJVRGOO-DAXSKMNVSA-N 383.356 4.263 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCC#N)c2)N1 587734753 SXEMCIZKTBGXKS-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF CC(=O)Nc1cccc(N=c2[nH]c(-c3cccc(C#N)c3)nc3ccccc23)c1 1857745674 JIRDXCUNCYNNBP-UHFFFAOYSA-N 379.423 4.292 30 1 GIEF CC[C@@](C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 13806728 PTXLIQGTDWMAAF-HXUWFJFHSA-N 383.883 4.317 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2CO)n1 95897509 QKMFHBPQYBMWJN-NJDAHSKKSA-N 393.487 4.368 30 1 GIEF C=C([C@@]1(O)C[C@H]2[C@H](CCC2(OC)OC)[C@@H]2c3ccccc3O[C@@H]21)[Si](C)(C)C 195479374 DPDZZWZMFZQENG-VPOJOSCRSA-N 388.580 4.115 30 1 GIEF N#CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570770 YGKRPRNGTXKEMX-UGKGYDQZSA-N 393.345 4.441 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc2ccnc(Cl)c12 587889464 WOIKAQRHWZSIBN-UHFFFAOYSA-N 393.657 4.498 30 1 GIEF CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccoc5)C[C@H]5O[C@@]54[C@@H]3[C@H](O)C[C@@H]12 2356603554 KYAONONRIXUXQW-OHHOUNKQSA-N 396.527 4.489 30 1 GIEF O=C1CCCC2=C1[C@@]1(O[C@H]3C=CC=CN23)C(=O)N(c2ccccc2)c2ccccc21 199741765 NQHCNYWZDSWKOZ-WIOPSUGQSA-N 396.446 4.309 30 3 GIEF COc1ccc(Cl)cc1-n1cnc2cc(/C(O)=N/C[C@@H]3CCCO3)ccc21 34860693 VCCWIJBRPCJMIL-HNNXBMFYSA-N 385.851 4.171 30 1 GIEF COc1cc(/C=C/c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1Br 586977510 QDYRQDAZVJNSAA-HWKANZROSA-N 379.217 4.248 30 1 GIEF N#Cc1ccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c2c1 587116257 AYROLWHRJABKDA-UHFFFAOYSA-N 379.773 4.423 30 1 GIEF CC(C)(O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879059 HMJMFCMFUAADPR-UHFFFAOYSA-N 390.310 4.017 30 1 GIEF N#Cc1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587889289 XLEDUYSGZCKWCK-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF COc1cc(Nc2nc(SCC#N)nc3ccccc23)cc(OC)c1OC 2948876 BVORSZLOYXWNMU-UHFFFAOYSA-N 382.445 4.015 30 3 GIEF O=[N+]([O-])c1ccc(NN=C(Oc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 254102252 LHUCNCYAUXHOJD-UHFFFAOYSA-N 378.344 4.356 30 3 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399806 OJXBUKBKWQOFGZ-IPCGEUQKSA-N 386.580 4.160 30 1 GIEF COC1=C(CC(C)(C)COC(=O)c2ccccc2)C(=O)c2ccccc2C1=O 28391432 ZSJDVZIHKXYQBX-UHFFFAOYSA-N 378.424 4.239 30 1 GIEF Clc1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2cncn2)cc1Cl 38171243 BPWIOZWMWXNMGX-FVOSJULTSA-N 389.242 4.140 30 1 GIEF CSC(=S)N1CC2(CCCCC2)CO/C1=N\c1cccc2nonc12 40892527 ABRYLIGMMJDXGN-SDXDJHTJSA-N 376.507 4.141 30 1 GIEF CC(=O)O[C@@]1(C)C/C=C2\O[C@H](C[C@@H]2C)C[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 103241571 CBBOSFDWKOEJCI-HRZAPVFUSA-N 376.493 4.254 30 1 GIEF CCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H](N)Cc3c[nH]cn3)cc2)cc1 118731663 GXHQXEBWRNFCTA-VWLOTQADSA-N 399.538 4.224 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O 61389409 BVXLMMNMQUPTKS-GZYAVHOCSA-N 384.516 4.282 30 3 GIEF in-man Cc1onc(-c2ccccc2)c1C(=O)/N=C(\N)NCc1cccc2ccccc12 34775657 NETUKBAWGVOSEV-UHFFFAOYSA-N 384.439 4.048 30 1 GIEF CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@H](C)N 43307656 IOIAPVOMURGMDP-VQTJNVASSA-N 381.605 4.142 30 1 GIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4cccs4)o3)CC2)c1 73276292 QZARTVKFUCEAMN-UHFFFAOYSA-N 390.508 4.219 30 1 GIEF CN(C)CCCNc1nc(N/N=C/c2ccc(Cl)cc2)nc2ccccc12 84708018 OFZHTZQJZTVLLB-OEAKJJBVSA-N 382.899 4.093 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 118930338 MLKZRKSYSJALJV-HMBPYMEYSA-N 378.512 4.472 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC#N)cc2)N1 587732349 LIPSCFRWCRZSPY-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF N#CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878748 SDPNZFVUPAFQNH-UHFFFAOYSA-N 391.685 4.423 30 1 GIEF CC[C@@H](C)c1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880061 CEWHTORQQXMPIN-CYBMUJFWSA-N 376.287 4.007 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c([N+](=O)[O-])c1 587880876 FLWHRWCFIROROX-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF O=Cc1c(F)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891552 ANWYBAGPAIVHSL-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@]12C)COC(C)=O 2356448100 ORIDXAYUSMJEQA-SFGWALBWSA-N 376.493 4.017 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)CC(C)=CC)[C@H]1OC(C)=O 2356579964 JCDDNOHNIWUXMU-ZDBRSNFXSA-N 390.520 4.404 30 1 GIEF COC(=O)C=C(CC[C@@H]1[C@H](C=O)C=C[C@H]2C(C)(C)CCC[C@@]21C)COC(C)=O 2356680868 XBKXMAGXISUQHP-FAKFISEUSA-N 390.520 4.263 30 1 GIEF COc1ccc([C@@](C)(NC(C)=O)c2nc(-c3cccc(C#N)c3)cs2)cc1 61929122 VNYIOPGDNAUKBE-OAQYLSRUSA-N 377.469 4.090 30 3 GIEF CC(=O)OC/C=C1\CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 135641887 NLUGGDMYWGAERB-KJGDXDAOSA-N 386.532 4.225 30 1 GIEF N#CCCCn1cnc(N)c2nc(Sc3ccc(Cl)cc3Cl)nc1-2 299860838 HGYDERWAOZJDHO-UHFFFAOYSA-N 379.276 4.122 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3cn(-c4ccc(Cl)cc4)nn3)nc2c1 587075033 DMYUHPRFKJWDLY-UHFFFAOYSA-N 399.639 4.098 30 1 GIEF O=C[C@@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501696 JPGDRXLAOURJSN-HXUWFJFHSA-N 385.257 4.388 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)c(F)c2)N1 587725759 RYKMFPGXAHLIBP-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF COCCc1cc(Br)cc(C#Cc2cc(Cl)ccc2OC)c1N 587899495 FNMTWRDHKPYWHZ-UHFFFAOYSA-N 394.696 4.282 30 1 GIEF N#Cc1ccc(NC(=O)Nc2cccc(-c3ccnc(N4CCCC4)n3)c2)cc1 1772574070 ADIINZUCAIGIRQ-UHFFFAOYSA-N 384.443 4.259 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)C(C)=CCC=C(C)CC[C@@H]2O 2356705079 SWIRISSVHVYDLI-XWUOBKMESA-N 376.493 4.014 30 1 GIEF CC1=C([C@@H](C)c2cccc(Oc3ccccc3)c2)O[C@@H]2/C(=N/O)CCN2C1=O 38267675 FCRGQYVKIZANDE-KWGWODFMSA-N 378.428 4.275 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H]4OC(=O)C[C@H]3[C@H](OC(C)=O)O4)[C@H]12 40873765 KUMXKDACHVUJFQ-XBVKSZALSA-N 376.493 4.210 30 1 GIEF Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N 587877375 HFPYTYORHQYZMB-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc[nH]c2cc1F 587895094 CDFYSMIYLCCSFS-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF Cc1ccsc1-c1sc(/C=N/OCCN2CCC[C@@H](C(=O)O)C2)cc1C 1857582715 OZLPZTIKJDWGMA-PZUDMAOCSA-N 392.546 4.241 30 1 GIEF O=C(C=Cc1c[nH]c2ccccc12)C=C1Nc2ccccc2C(=O)N2CCC[C@H]12 2356531910 NYQWWRQVZXCLIH-HSZRJFAPSA-N 383.451 4.364 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@]2(C)[C@H]1OC(C)=O 61389402 BVXLMMNMQUPTKS-RVRMDDPESA-N 384.516 4.282 30 3 GIEF in-man COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 13783138 XDNWUNRAOAKWIA-QPTUXGOLSA-N 392.495 4.108 30 1 GIEF N#CCCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 33602940 VHVOGCCURCLZMJ-LBPRGKRZSA-N 375.778 4.285 30 1 GIEF CCCCCCc1cn([C@@H]2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 96904276 SJBRGTUWMZZBJW-OAQYLSRUSA-N 379.460 4.084 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCCO2 104007201 SWLCWWLZXNWNIS-XXBRTLJISA-N 397.471 4.465 30 1 GIEF Cc1nc(Br)sc1-c1nc2cc(C#N)cc(Br)c2[nH]1 587011759 RBCOVRVXLMFLNY-UHFFFAOYSA-N 398.083 4.392 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)cc(C#N)cc2F)N1 587718695 JFRWOCWWSJFVSS-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(F)cnc2c1 587896427 TYNBSEXMKLUMEK-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)c1OC 587899813 HEVYSYQRMCDKJI-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF N#Cc1ccc(OCc2ccncc2)cc1O[C@H](C(=O)O)c1ccccc1Cl 13558057 HBSPXMJDQGSZMV-FQEVSTJZSA-N 394.814 4.390 30 1 GIEF CCn1c(/C(O)=N/S(=O)(=O)c2cccc(C(F)(F)F)c2)cc2ccccc21 34717738 DNCDFCDIVSCBJE-UHFFFAOYSA-N 396.390 4.374 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(F)c2)c(O)c1CN1CCCCC1 45339842 GLBHSFPSVKNTIP-MDZDMXLPSA-N 399.462 4.431 30 1 GIEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@H]1c1ccc2ccccc2c1 49088019 UYPDZQNNXWANAE-JOCHJYFZSA-N 391.467 4.367 30 1 GIEF C[N+]1(CCO)[C@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 84618449 HWQNEOLBBSKQSE-BBPRHSGNSA-N 375.536 4.266 30 1 GIEF CC(C)=CC[C@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 85510140 IAAWDAYOAXNGPG-QFIPXVFZSA-N 386.444 4.108 30 1 GIEF biogenic,in-vitro C#CCN1[C@@H](/C=C/C2CC2)[C@@H](C2CCCCC2)OC(=O)[C@H]1Cc1ccccc1 95784860 QSLZKDDZPNENFZ-VYMPBXPBSA-N 377.528 4.373 30 1 GIEF C=CCc1cccc2nc(C[C@@H](NC(C)=O)c3ccc(Br)cc3)[nH]c12 586986393 XCUKVGCLNIUHBK-GOSISDBHSA-N 398.304 4.474 30 1 GIEF CC1=CC(=O)[C@H](c2nc3c(C)ccc4c3c(c2C)-c2ccccc2C4=O)C(=O)O1 587101734 PLUFHSJTYUEBPJ-HXUWFJFHSA-N 383.403 4.176 30 1 GIEF N#Cc1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1O 587188199 OVTSCIZBXPZKRA-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccc(OCC)c(OCC)c1)CC2=O 587479976 MQPZNFWEFMVBDM-HSZRJFAPSA-N 398.455 4.202 30 1 GIEF C#CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587792846 MYAPKZFBIUGYEB-ZUOKHONESA-N 388.280 4.398 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C2CC2)nc1Cl 587881197 IMPZNWOFFKCFGZ-UHFFFAOYSA-N 394.689 4.025 30 1 GIEF C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC)c(NC(=O)OC)c1 1857542985 IMLVEJLXBPNUEF-UHFFFAOYSA-N 399.422 4.212 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC[C@H](O)CO 2356378075 VBKSFYCGSRJRKA-GLHSZLCASA-N 378.553 4.408 30 1 GIEF COc1ccc(/C=C/C(=O)c2cc(OC)c3c(c2O)C=CC(C)(C)O3)cc1OC 59060276 SPRVETRFINSEAB-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2N1 587127327 XFTQKZYMMHQYLD-INEUFUBQSA-N 393.266 4.290 30 1 GIEF N#Cc1cc2nc(COc3ccc([N+](=O)[O-])c(F)c3)[nH]c2cc1C(F)(F)F 587148460 ANPBQILZXCTJRY-UHFFFAOYSA-N 380.257 4.080 30 1 GIEF CCCc1c(O)ccc2c1O[C@@]([C@H](CCC#N)C(=O)OC)(C(C)(C)C)CC2=O 587466707 BACYHHVZDNWCEW-ZHRRBRCNSA-N 387.476 4.188 30 1 GIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N 587880092 CXXRKFHIULKRRB-UHFFFAOYSA-N 375.299 4.157 30 1 GIEF CC1(C)c2cccc(C(=O)NO)c2CN1c1nc2cc(C(F)(F)F)ccc2o1 1857751372 ONXUVVDDBCZNTM-UHFFFAOYSA-N 391.349 4.221 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@@]1(CO)O[C@H]1CCC(C)=CCOC(C)=O)C(C)C 2356419716 BDSYTHICQUIAEQ-LEOXJPRUSA-N 394.552 4.384 30 1 GIEF CN1C(=O)/C(=C(/S)N(C)c2ccc(F)c(F)c2)C(=O)c2cc(Cl)ccc21 100830391 XKUAWYXSNDOWCO-OBGWFSINSA-N 394.830 4.055 30 1 GIEF C=CCc1cccc2nc([C@H](Cc3ccc(Br)cc3)NC(C)=O)[nH]c12 586984399 LIYWAJVOJDUERK-SFHVURJKSA-N 398.304 4.474 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(OC(F)(F)F)cc1)O2 587382342 LRQMVNDVFGLBJW-SFHVURJKSA-N 376.334 4.250 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(F)cc1O 587892931 HAWIYWVLKSDSTI-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3F)cc1)C2 1772609279 BLNXPNHAXPHDBZ-YBFXNURJSA-N 390.434 4.001 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc3nc[nH]c3c2)cc1 1857556502 FDZYRIYTTFTUID-FMIVXFBMSA-N 389.418 4.304 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)CC(C)=CC)[C@@H]1OC(C)=O 2356579957 JCDDNOHNIWUXMU-NFNPETIVSA-N 390.520 4.404 30 1 GIEF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@@H](O)/C4=N\O 84690107 VNLBBQPJQHPEGZ-GDGHIXAXSA-N 377.525 4.154 30 1 GIEF N#CC[C@@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587494857 AIEZFWURAMNISW-FQEVSTJZSA-N 397.272 4.497 30 1 GIEF N#Cc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571805 MKACOVQAJHGMRI-QPPBQGQZSA-N 383.403 4.457 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-c2ccccc2)nc1 587887715 ZTGKIUVMTCIXQB-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF CC(=O)O[C@H]1CC(C)(C)C2=C(O)C(=O)c3cc(C(C)C)c(O)c(O)c3[C@@]2(C)C1 1772582327 CZSUMELBBJCMIR-AMXDTQDGSA-N 388.460 4.239 30 1 GIEF COc1c(Cc2ccccc2O)c(O)cc(O)c1C(=O)C=Cc1ccccc1 2356298717 WYAPRCNUEQJZMV-UHFFFAOYSA-N 376.408 4.299 30 1 GIEF C=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1 12482633 SEFGYUOWUVGJBJ-RBBKRZOGSA-N 386.488 4.252 30 3 GIEF COc1cc(C(=O)/C(C)=C/c2cc(F)c(OC)c(F)c2)cc(OC)c1OC 13607845 MGLLAZHPNFGNFM-IZZDOVSWSA-N 378.371 4.285 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]21C 26390823 HHROUKGGPXNOOL-WWPZZTDOSA-N 388.552 4.219 30 1 GIEF CC(=O)O[C@@]1(C)CCC(=O)[C@H](C)CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 103241564 VLTIKKJYNDMBON-OUWXYEHJSA-N 378.509 4.321 30 1 GIEF N#CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570767 YGKRPRNGTXKEMX-DENIHFKCSA-N 393.345 4.441 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2F)N1 587725698 RQCSKLAZNSYYOF-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C=C2C(C)(C)C)N1 587823870 SBYXZHXRPXWDMC-JEOXALJRSA-N 378.285 4.429 30 1 GIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)c(Cl)c1 1857572267 VUIYZDZOSBAGJK-AWEZNQCLSA-N 392.883 4.426 30 1 GIEF COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\Nc2ccccn2)cc1OC 61887789 GTMGOATVZUJYOY-MYYYXRDXSA-N 399.454 4.398 30 1 GIEF CN(C)c1ccc(C(=O)/C=C/c2ccc(I)cc2)cc1 28826774 UZOZZIOYNOYGJG-LFYBBSHMSA-N 377.225 4.253 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356451993 ZHKHUDVCZTVZPU-OAHLLOKOSA-N 391.515 4.116 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CCC[C@@H](C)[C@H]2OC(C)=O 2356507921 KSMMWIWWLQEPOL-XLOYSKKASA-N 376.493 4.110 30 1 GIEF N#Cc1cccc(COc2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)n1 224809049 QEUUUZFYIXBVPE-UHFFFAOYSA-N 397.413 4.378 30 1 GIEF CCn1c2ccccc2c2cc([C@H]3c4c(COC)n[nH]c4OC(=N)[C@@H]3C#N)ccc21 169691025 GSHALVDOYZEOLI-OXQOHEQNSA-N 399.454 4.325 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@@H]12 261093670 DWWVNUGFQAVYBZ-MMTYHIRTSA-N 379.544 4.201 30 1 GIEF NC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1 587883694 SSEBPVOMJOHJIO-UHFFFAOYSA-N 387.310 4.042 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(C)c1[N+](=O)[O-] 587900840 WFKQPTUXZWUJQN-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF CCN(CC)S(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC)c1 587918206 GRIBQXZKTGBNSI-UHFFFAOYSA-N 391.920 4.087 30 1 GIEF C#Cc1ccsc1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176485 IKFSGHWYJFIGNE-ZIAGYGMSSA-N 385.794 4.090 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@@]1(C)Oc2oc3ccccc3c(=O)c2C[C@H]1O 2356625294 HFSYZZHJCCXGHB-ZILOHOTNSA-N 398.499 4.291 30 1 GIEF CC(=O)O[C@@H]1[C@H](C(C)C)[C@H](OC(=O)C=C(C)C)CC(C)=CCC[C@]2(C)O[C@H]12 2356397508 CSDVZHYNOKGRFJ-FYKMYLNBSA-N 378.509 4.356 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccccc1OCC#N 104020211 LGDBOPOIIQBOJE-BAYXNVEISA-N 386.407 4.171 30 1 GIEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CC[C@@]1(O)Oc2cccc(C)c2C1=O 2356638216 VVBKGKVVVDCESM-YADARESESA-N 398.499 4.218 30 1 GIEF CCCCCOc1ccc(C2=NOC(=O)C2=Cc2cc([N+](=O)[O-])ccc2O)cc1 2356837465 DJDBMWXQOKCGDG-UHFFFAOYSA-N 396.399 4.214 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccc(Oc2cc(C)cc(C)c2)nc1 72184287 VWLFWWGPXKFHDM-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF CCCCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O 85584230 WEUHBNPUJHPTSZ-VXKWHMMOSA-N 380.525 4.448 30 1 GIEF biogenic C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@H](C=O)c2ccc(F)cc2)N1 587731518 GXPHJBSNRBYFNW-XODWSEBVSA-N 380.232 4.285 30 1 GIEF CCCc1c(O)ccc2c1O[C@H](c1cn(C)nc1-c1ccc(C#N)cc1)CC2=O 587477832 VJBSWOSHSDOPDA-NRFANRHFSA-N 387.439 4.323 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@H](C=O)c1nc3ccccc3s1)N(C)[C@H](C)C2 962622617 CDPHRNINFNFJRG-ZQWRNJAYSA-N 396.512 4.214 30 1 GIEF C[C@H](Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1)NC(=O)C1CC1 169706471 LDGPZMCOTFHGMN-GOSISDBHSA-N 397.478 4.126 30 1 GIEF CC(=O)/C(=N/Nc1ccc2c(=O)cc(-c3ccccc3)oc2c1)N1CCCCC1 103005563 DQUFJURYYLLRCJ-BZZOAKBMSA-N 389.455 4.260 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356511509 JNFYTEVLFJWCJH-FKBYEOEOSA-N 376.493 4.241 30 1 GIEF O/N=C(\NCc1cccs1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72103275 USOXLVLUBWFFLQ-UHFFFAOYSA-N 397.353 4.417 30 1 GIEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CC[C@H]2CCCC[C@@H]2C1 72100816 DUIPPHGOONOWSO-GFJSGWKPSA-N 383.467 4.448 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)c(F)c2)N1 587725252 OEMJFUTUMAEVTP-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF CC(=O)O[C@@]1(C)CCC(=O)C(C)=CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 1857742649 JNFYTEVLFJWCJH-BDTNDASRSA-N 376.493 4.241 30 1 GIEF CCOC(=O)/N=C1\N[C@@H](c2ccc(OCc3ccccc3)cc2)CN1C(C)C 27713556 MGSPLVJUACTLEM-HXUWFJFHSA-N 381.476 4.133 30 1 GIEF N#Cc1cccc(-c2nc(N)c3cc(CN4CCCC(F)(F)C4)sc3n2)c1 118592890 ZRNPRCBPMIHYCN-UHFFFAOYSA-N 385.443 4.043 30 1 GIEF CC(C)[C@H](C(=O)O)[C@H]1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 49784214 XRZYVSLYHSCKMQ-LVRHIEOCSA-N 399.331 4.406 30 1 GIEF COc1ccc(-c2csc(N)c2C(=O)OCc2cccc(C#N)c2)cc1OC 96929338 IPNLKPXOECPVTB-UHFFFAOYSA-N 394.452 4.243 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2cc[nH]c2c1 587896110 NWNQHCMKRLHDRA-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF O=[N+]([O-])c1cc(-c2nc3cc(F)cc(C(F)(F)F)c3[nH]2)nn1CC(F)(F)F 587093072 TUFJROGEZZSBIW-UHFFFAOYSA-N 397.210 4.055 30 1 GIEF N#Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1 587886905 UQNQANQOCDLYRG-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O 169370562 FYHZAJMWZNMCLN-KBIXBALLSA-N 376.493 4.014 30 1 GIEF COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Cl)cc3)C2=O)cc(OC)c1 1857632079 FLUMTTGHRQWYLO-YPOGWSRFSA-N 383.875 4.339 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100777071 GBAYHCBQSSWKTG-UDZABEMNSA-N 390.520 4.073 30 1 GIEF endogenous,in-man CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1Nc1cccc(Br)c1 28870979 PFHAEVXPNYSBLT-LJQANCHMSA-N 398.256 4.215 30 1 GIEF CC(=O)OCC=C(C)CC[C@@H]1O[C@@]1(CO)CCC[C@@H](C)C(=O)C=C(C)C(C)C 2356488518 PKKRYMVSMVOUNK-YFXJRYMSSA-N 394.552 4.384 30 1 GIEF C=C(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@@H]2C 2356663105 STNSQOPWOKONNX-UMVZPSRYSA-N 376.493 4.014 30 1 GIEF C#CCNC(=O)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1 45317604 KMPVGHPFYRKAQY-UHFFFAOYSA-N 388.939 4.127 30 1 GIEF C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 261495663 DJVAMCYXFUWMLS-HVQCDPFQSA-N 386.532 4.382 30 1 GIEF endogenous,in-man CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)NC1)[C@@H]2c1ccc(-c2ccccc2)cc1 299854793 AJQLYRQELHUDTG-OAQYLSRUSA-N 384.479 4.068 30 1 GIEF COCCN=c1[nH]c(-c2cccc(C#Cc3cc(Cl)ccc3OC)c2)cs1 587920651 KVMAVCASTRYGBY-UHFFFAOYSA-N 398.915 4.352 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1oc2cccc(F)c2c1O 587896346 QTOVQYSWYUZUBT-UHFFFAOYSA-N 392.213 4.295 30 1 GIEF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C#N)c1 587736252 ZKXVDEUQQNLQRM-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349928 QUZSYVHONYNLSJ-XQFWAAQXSA-N 398.430 4.404 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)C[C@H]43)C[C@@H]12 2356438207 WUFZVQCRTJSIJT-JMXOYXLISA-N 376.493 4.210 30 1 GIEF COc1cc2c(c(C)c1C(=O)C=C(C)C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 48999006 SEGGMMXRZJRNCN-UHFFFAOYSA-N 396.395 4.304 30 1 GIEF biogenic,in-vitro C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2N1 587127125 RXHRVRJYMXQGJB-JMCQJSRRSA-N 380.761 4.259 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(C#N)c2)N1 587728538 ALODWOOPGNAUHE-CWTRNNRKSA-N 384.252 4.151 30 1 GIEF COC(=O)c1ccc(CC#Cc2cc(Cl)ccc2OC)cc1Br 587898975 VKCCUMHTUBZZGE-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1N 587879986 AKXDZARDWFEPHX-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF O=C(/C=C/c1ccccc1F)c1c(CO)oc2cc(Br)cnc12 587275494 AXSMFALKKKSZDH-AATRIKPKSA-N 376.181 4.118 30 1 GIEF N#CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885159 XAYPMPMJQCKEAA-UHFFFAOYSA-N 399.277 4.190 30 1 GIEF CCCOc1ccc(-c2scc(-c3ccccc3)c2CC(=O)N=C(N)N)cc1 28826081 RGQVUAAPNNDCJY-UHFFFAOYSA-N 393.512 4.213 30 1 GIEF CC(C)C[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1 82065022 YPELHFCHJVNTND-SFTDATJTSA-N 399.535 4.306 30 1 GIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169721883 NSWJKQKDIIKVPE-UVBSCNOISA-N 393.424 4.288 30 1 GIEF COc1cc2c3c(c1)OC1(CCC(C#N)(c4ccc(F)cc4)CC1)[C@@H](C2)C3=O 587429513 VRVFVZSMQVJVJS-NWLLBJEDSA-N 377.415 4.356 30 1 GIEF CCCc1c(O)ccc2c1O[C@@H](c1cn(C)nc1-c1ccc(C#N)cc1)CC2=O 587477839 VJBSWOSHSDOPDA-OAQYLSRUSA-N 387.439 4.323 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](F)C#N)N1 587718552 IWOGQRGCQATMAM-DJCROIMJSA-N 377.232 4.228 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccc(CC#N)cn2)N1 587772621 OPEMOOCLWRJMNN-SJCJKPOMSA-N 388.284 4.257 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 587908757 IFDULKGPPSHCJS-UHFFFAOYSA-N 392.794 4.419 30 1 GIEF C#CCN(Cc1ccc2cccc(O)c2n1)CC1CCN(Cc2ccccc2)CC1 1772621179 VQOPFBQAWVJAON-UHFFFAOYSA-N 399.538 4.288 30 1 GIEF COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@H]2CO)cc1 7992574 XDNWUNRAOAKWIA-JRFVFWCSSA-N 392.495 4.108 30 1 GIEF C#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@]21C 35565232 CHZJRGNDJLJLAW-OBRABORZSA-N 380.528 4.199 30 1 GIEF C[C@]1(c2ccc(F)c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559774 YXNDZGUOVNEXDP-SIKLNZKXSA-N 375.355 4.280 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(C#N)c2)N1 587729375 CKKNUQYAKISFNI-BUXKBTBVSA-N 384.252 4.151 30 1 GIEF COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587734183 QNRQRXFZJBHQEK-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF Cc1cc(N)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877829 IKDHXMIWZIYDDO-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF CCOc1ccc(C#Cc2ccc([C@@H](C)NC(=O)c3cncs3)cc2)cc1 113414136 XKNYQUFLKKMNCO-MRXNPFEDSA-N 376.481 4.433 30 1 GIEF C=CCOc1ccc(CCCc2nc(N)c3nn(-c4ccccc4)cc3n2)cc1 299834969 UECPGUJTCLJXTJ-UHFFFAOYSA-N 385.471 4.138 30 1 GIEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3cn[nH]c3cc2[nH]1 587090088 KGKFLNRDFBUACG-UHFFFAOYSA-N 376.182 4.364 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(OC)c(OC)c1)CC2=O 587466804 BGIZPJWBCMTYPS-JOCHJYFZSA-N 381.428 4.136 30 1 GIEF NC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCC1 587881978 IIHGUUXJALGZKD-UHFFFAOYSA-N 387.310 4.042 30 1 GIEF N#Cc1cccc2[nH]cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587888963 OQKIUYMSNMSTFJ-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2ncnc(O)c2c1 587911843 UGNSIKNBZCTVMK-UHFFFAOYSA-N 389.636 4.160 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ncc[nH]1)c1ccco1 963190317 FOECTRQTRMESOW-QPPBQGQZSA-N 380.451 4.418 30 1 GIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc(Cl)c2)C1 1857545890 SYFINVJADMUYGA-UEIZDATPSA-N 386.879 4.154 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 2356416031 FYHZAJMWZNMCLN-IIZPIQPGSA-N 376.493 4.014 30 1 GIEF CCC=CC=C1C(=O)C(Br)=C[C@]1(O)CCCCCCCC(=O)OC 2356571758 BMYACUWYPPBOFQ-LJQANCHMSA-N 399.325 4.375 30 1 GIEF C[C@H](C=O)CC[C@@H](N)CC[C@@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1 2356367205 YCPINLMROONOTL-QKNQBKEWSA-N 389.536 4.475 30 1 GIEF C[N+]1(CCO)[C@@H]2CC[C@@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505066 HWQNEOLBBSKQSE-AGLKKYBESA-N 375.536 4.266 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CCC=C(C)[C@H]2C(=O)OCC 2356803662 XHZJXBNXKDBTKH-ZJQTUCFNSA-N 388.504 4.278 30 1 GIEF CC(=O)NC1=C(c2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc2C1=O 40915072 QRZUYJHSEZBBNG-UHFFFAOYSA-N 383.403 4.405 30 1 GIEF Cc1nc2ncccc2c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880560 RFALZTGJXNWRFT-UHFFFAOYSA-N 398.293 4.264 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C)([C@H](C#N)c1nc3ccccc3[nH]1)CC2=O 587488012 XCAHPJTXLVMROE-QRQCRPRQSA-N 375.428 4.252 30 1 GIEF CCOC(=O)c1cc(Br)oc1C#Cc1cc(Cl)ccc1OC 587912588 SKCDKDMMNUGEFG-UHFFFAOYSA-N 383.625 4.281 30 1 GIEF C=CCCCCCCCC[C@H]1C[C@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 685935560 ZQUUBRUJNWEHHO-HSALFYBXSA-N 382.497 4.110 30 1 GIEF biogenic,in-vitro CCCCCOc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(=O)[nH]2)cc1 5297855 QIRXKKUBUMQMGF-XQNSMLJCSA-N 376.460 4.452 30 1 GIEF CC(C)(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1 58498661 QVXUHUHSHAJDHY-AUEPDCJTSA-N 393.365 4.215 30 1 GIEF O=C1CCCC2=C1[C@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3o1)N2 66123702 CPDQGUZIADZLMN-IBGZPJMESA-N 376.391 4.086 30 1 GIEF COc1ccc(Oc2ncccc2/C(=N/O)NCc2cc(C)cc(C)c2)cc1 72184154 KDBWCAHCGQPTSQ-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF COc1cccc(CN/C(=N\O)c2cccnc2Oc2ccc(Cl)cc2)c1 72186181 VSSQZPNPHPDLSQ-UHFFFAOYSA-N 383.835 4.462 30 1 GIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104077706 WHCZQXQJICICPK-QWODIWHTSA-N 385.460 4.169 30 1 GIEF Cc1cncc(C#CC23C[C@@H]4C[C@H](C2)CC(NC(=O)c2cccc(F)c2)(C4)C3)n1 205010525 OSQMTYJVKFMWBW-ISVJADKWSA-N 389.474 4.045 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2cc(CC#N)ccc21 587386618 KWIFITAISBMZFC-VWLOTQADSA-N 394.430 4.097 30 1 GIEF CCOc1ccc([C@@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587527613 YDFQBJGXDGRSTI-DEOSSOPVSA-N 394.467 4.422 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COc3cc(C#N)ccc32)N1 587739377 GPOWNAGMDWIEKX-WLRWDXFRSA-N 385.236 4.144 30 1 GIEF Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587891569 AZQIKXKBBSUGAL-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1F 587892549 AGQJFAGIOSDNFW-UHFFFAOYSA-N 396.220 4.185 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1cccs1 587897608 MCDGDALCBODKPA-UHFFFAOYSA-N 390.295 4.155 30 1 GIEF COc1cc(Nc2ncc(C#N)c(-c3ccccc3)n2)ccc1CN1CCCC1 28819441 QJDIDSFWZZTQFP-UHFFFAOYSA-N 385.471 4.363 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)C/C4=N\O 36387873 VWFKUHYAMBBNFI-NOMIVPSHSA-N 391.508 4.088 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCc3ccncc3)cc2)cc1 113411580 XAXRMJWTQHZKED-HXUWFJFHSA-N 398.506 4.170 30 1 GIEF C#CCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCCCCC)nc21 169352931 DOMIRPZBPSNMDU-UHFFFAOYSA-N 375.451 4.170 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587734649 SGAMGZOAHRKQNG-NSPYISDASA-N 389.268 4.266 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC3=CC(=O)CC[C@]32C)N1 587830119 SMTKGCZEZRBEOA-CXWAGAITSA-N 378.285 4.407 30 1 GIEF Cc1cc([N+](=O)[O-])c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892742 CYZGCTDDLBGBLB-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587895621 DVMSPNQIOPIOFP-UHFFFAOYSA-N 379.312 4.211 30 1 GIEF COc1cc([N+](=O)[O-])c(C#Cc2cc(Cl)ccc2OC)cc1Br 587899631 FJPFKJUXKGNCAM-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF COc1cccc2cc3c(nc12)[C@](CC#N)(c1ccc(Cl)cc1F)NCC3 963043787 AJFFXVPDICEMDK-NRFANRHFSA-N 381.838 4.339 30 1 GIEF C=C1/C(=C/C=C/[C@@H]2CC[C@H]([C@@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 28012530 LDSYKMNBYNLTSV-RDNVQHDVSA-N 386.576 4.394 30 1 GIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4)o3)CC2)c1 29126082 UZSGUSIDARCQKM-UHFFFAOYSA-N 384.479 4.158 30 1 GIEF Cc1ccc(-n2c(C)nnc2SCC(=O)Nc2ccc(C#N)cc2Cl)cc1 35002821 HUQIFHQPGBDSSO-UHFFFAOYSA-N 397.891 4.140 30 1 GIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CCC)CCCC 143652683 FAMYGZOROSXZLB-ZHACJKMWSA-N 386.540 4.208 30 1 GIEF C=C(C)[C@@H]1CC/C(C)=C/C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O 238752857 VCQMVWPSHFEPKF-KAKNDSOOSA-N 376.493 4.276 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706512 QGIXGMJQUNGFHZ-KWKYVRJSSA-N 391.067 4.146 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NCc2ccco2)ccc1F 587916907 XZKMBEZMQRLOTL-UHFFFAOYSA-N 383.806 4.411 30 1 GIEF CCCCCC=CC[C@@H]1O[C@H]1CC=CCC=CCCCC(=O)OC(CO)CO 2356343436 OKCHDUJPLFYNPT-VXKWHMMOSA-N 394.552 4.240 30 1 GIEF C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@]1(C)CCC(=O)O 14817253 ITAFFLUPVGOBTE-LAJNKCICSA-N 376.449 4.131 30 1 GIEF biogenic CCCCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC 34987025 DTAZWJVJAYHIQI-WYMLVPIESA-N 386.540 4.020 30 1 GIEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccccc2Cl)c1O 66103034 YMNXSYYXRNDTQM-AATRIKPKSA-N 381.609 4.402 30 1 GIEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3cccc(C#N)c3[nH]2)c(O)c1 587241163 WJGSEGUFWOWVQO-UHFFFAOYSA-N 382.423 4.297 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCC2CC2)c1 587882090 KZARXVQQHWRMSB-UHFFFAOYSA-N 388.294 4.493 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)cc(F)cc1F 587892965 IHRCPGOYGRSLPG-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF C=C1CC(=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@H]12 2356550281 SWDXYFIXGCHEQG-NMIHRBCNSA-N 390.520 4.357 30 1 GIEF CCCCCCCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCNCC1 38146052 VDSSBOCEFCWZQA-FQEVSTJZSA-N 385.552 4.026 30 3 GIEF O=C1CCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2 13580006 NIYSRNQNNDXDIU-OAHLLOKOSA-N 394.265 4.302 30 1 GIEF N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 36242582 NXCNRQBBNYHOOQ-DUDRRODKSA-N 378.428 4.167 30 1 GIEF CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886237 MIPJCYGLXJRBJD-UHFFFAOYSA-N 376.283 4.491 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)CCC2 587888164 IUCMNQWYTAXBKY-UHFFFAOYSA-N 386.278 4.223 30 1 GIEF O=C[C@@H](c1ccccc1)[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948006 CZVKGJNLKMUTRI-AZUAARDMSA-N 389.417 4.381 30 1 GIEF COC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@@]12C 2356374889 JARDBLDBNZWSCS-WVTUAEQESA-N 390.520 4.239 30 1 GIEF CC[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)n(O)cc(-c2ccc(O)cc2)c1=O 2356778344 SLIPSEOUWVIWET-HNNXBMFYSA-N 395.455 4.451 30 1 GIEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccccc1C 103202053 VSEDMKLEGULBLI-CJLVFECKSA-N 383.864 4.449 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 29394221 KWLPAWJPUXLNRQ-FQEVSTJZSA-N 394.494 4.164 30 1 GIEF N#CCc1cccc(-c2cccc(OC[C@@H](O)CN3CCc4ccccc4C3)c2)c1 219747078 SFGVGZJMHNGVPT-VWLOTQADSA-N 398.506 4.218 30 1 GIEF COc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N 38147482 JASAOBWMLLELHK-UHFFFAOYSA-N 379.441 4.078 30 1 GIEF CS(=O)(=O)c1ccc(-c2ccc3c(N4CCCCC4)c(C#N)cnc3c2)cc1 95603595 BKPYRCWWXYYEMO-UHFFFAOYSA-N 391.496 4.167 30 1 GIEF C#CCCCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587356378 QHIHUJQLAGYPFP-FUPPJEDESA-N 380.415 4.221 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(OC)c(OC)c1)CC2=O 587466807 BGIZPJWBCMTYPS-QFIPXVFZSA-N 381.428 4.136 30 1 GIEF O=[N+]([O-])c1cc(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)nn1CC(F)(F)F 587093109 VKDVRDYWLREFPK-UHFFFAOYSA-N 397.210 4.055 30 1 GIEF Cc1c([N+](=O)[O-])ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894509 MWPPHOMEXGMQPZ-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COc1ccc(C#N)cc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731547 IJWRBHYCZHDEQN-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(F)cc3)cc2)ccn1 1772611397 UTQVQCCENRVWPD-NYYWCZLTSA-N 376.387 4.269 30 1 GIEF O=C1CCC2=C1[C@@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2 64704916 ZEIJHBIEYHZQLF-GOSISDBHSA-N 378.819 4.211 30 1 GIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@@]5(C(C)=NO)[C@@]4(C)CC[C@@H]32)C1 2356745101 DQUBYFKUBFHVEG-QHKUYLHMSA-N 387.520 4.479 30 1 GIEF COc1ccc([C@@H](CC#N)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1 26579867 KDJPYXRZCZGQSU-LJQANCHMSA-N 390.439 4.268 30 1 GIEF N#Cc1cccc(NC(=O)NCCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 36352011 UGXVZPDCLIQAPG-UNMCSNQZSA-N 390.531 4.461 30 1 GIEF CNC(=O)/C(CCCCCCC(=O)Nc1ccc(-c2ccccc2)cc1)=N\O 71318404 DSHRNBRUJKIUTH-QQTULTPQSA-N 381.476 4.209 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c2[nH]cnc12 587888141 CVIJPMFFYPRMQI-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF C=CCc1c(OC(C)=O)c2cccnc2n(-c2cccc(C(F)(F)F)c2)c1=O 26253524 XUVPEYTUXGLDDW-UHFFFAOYSA-N 388.345 4.058 30 1 GIEF COc1ccc(C(=O)Oc2ccc(/C=C3\CCC[C@@H](CN(C)C)C3=O)cc2)cc1 27309048 FIXWGKRHJCAMPD-ZAQQZEBGSA-N 393.483 4.229 30 1 GIEF CCCCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 79793365 PBSJISXCDOPFPU-QZCLESEGSA-N 382.541 4.255 30 1 GIEF N#Cc1cn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)NCc3ccccc3)cc12 202399769 DLQOSCAVOFILGH-UHFFFAOYSA-N 395.418 4.130 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2ccc(Br)c(O)c2[nH]1 587227869 BNLRJMMHMSKLAC-UHFFFAOYSA-N 396.329 4.440 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(OC(F)(F)F)cc1)[C@@H](C2)C3=O 587420998 JEUYHJJKNWTYDF-KXBFYZLASA-N 389.329 4.150 30 1 GIEF N#Cc1c(-c2ccccc2I)[nH]c2cc([N+](=O)[O-])ccc12 587645777 JYRHZFFXZSXCKT-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12c1ccccc1C[C@@H]2CN 963199898 ZOJOUHMUFKREHI-DNRSQYFGSA-N 379.507 4.184 30 1 GIEF CC#C[C@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857652663 SVPBWNODTIJLNU-QAPCUYQASA-N 386.831 4.140 30 1 GIEF CC(=O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@@]12C 2356545586 VWSIRBHDCATCTC-AQCRLBJHSA-N 376.493 4.015 30 1 GIEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O 299857924 FTUBSYAHZIJVKZ-JCMHNJIXSA-N 379.456 4.176 30 1 GIEF N#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F 587554800 FJUFGUNGRYRKAR-UTKZUKDTSA-N 379.318 4.245 30 1 GIEF COc1ccccc1[C@@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730607 GIDPTOSVOJXOBO-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)c(O)c(Br)c1OC 587900842 WFXSLPIYEJGUMS-UHFFFAOYSA-N 395.636 4.038 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 26390816 HHROUKGGPXNOOL-MGMCSSRKSA-N 388.552 4.219 30 1 GIEF O=C(/C=C/c1ccc(CN2CCC[C@@H](c3c[nH]c4ccccc34)C2)c(F)c1)NO 49087869 CDODDYUNBWYGOC-SYJIQKIWSA-N 393.462 4.205 30 1 GIEF CC1=NC2=C(C(=O)c3ccccc32)[C@H](c2cccc(Br)c2)[C@H]1[N+](=O)[O-] 135819107 MGCOFUFJOJELRK-YJBOKZPZSA-N 397.228 4.260 30 1 GIEF CCn1cc(C#N)c2cc(Oc3ccc(N(C)C(=O)[C@@H]4CCCN4)cc3)ccc21 299858294 GGUGJHPIPBJMFH-NRFANRHFSA-N 388.471 4.040 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 587189915 GMCCIJRPLXTFQR-MRVPVSSYSA-N 377.629 4.385 30 1 GIEF N#CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339375 PVLYGLMHTVSOOD-GGAORHGYSA-N 388.398 4.484 30 1 GIEF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4ccc(C#N)c(O)c4)c1)[C@@H](C2)C3=O 587429567 PWFAHJDCBVHRBJ-CYFREDJKSA-N 383.403 4.428 30 1 GIEF CSc1ccc([C@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587610377 BWCPJTLANOWQEE-UGKGYDQZSA-N 392.432 4.170 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COc3cc(C#N)ccc32)N1 587739371 GPOWNAGMDWIEKX-JEOXALJRSA-N 385.236 4.144 30 1 GIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1 13817027 QWCMRRWCIKHTIN-HSZRJFAPSA-N 385.504 4.383 30 3 GIEF C=CCc1c(O)cc(O)c2c1O[C@@H](c1cccc(Br)c1)CC2=O 40863674 RCUOXNBEXJJDAX-MRXNPFEDSA-N 375.218 4.295 30 1 GIEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95898281 BSEGMNXKWUIHHS-ZRBLBEILSA-N 390.458 4.276 30 1 GIEF Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)n1 96271605 HZVDTANTUFQZQY-UHFFFAOYSA-N 397.431 4.302 30 1 GIEF CO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC[C@H](C)C(=O)O)C1=O 96933280 XWHPUGPMFIXLGT-CTBUABFOSA-N 394.508 4.101 30 1 GIEF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@@H](C)c4ccc(C#N)cc4)ncc23)ccn1 261170494 SVNQVBGYFBHCBG-AWEZNQCLSA-N 397.442 4.083 30 1 GIEF CC(C)(C)OC(=O)NCc1ccc2[nH]cc(/C=C/C(=O)c3ccncc3)c2c1 299863726 PSIAPUMMBZHDEF-FNORWQNLSA-N 377.444 4.484 30 1 GIEF N#Cc1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)ccc1O 587188608 QZOXFJLZALFCFL-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF CC(=O)N[C@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1ccc(C)cc1 587207368 RSISSXGFMUGIHJ-MRXNPFEDSA-N 386.377 4.182 30 1 GIEF CCCc1c(O)ccc2c1O[C@]([C@H](CCC#N)C(=O)OC)(C(C)(C)C)CC2=O 587466705 BACYHHVZDNWCEW-OPAMFIHVSA-N 387.476 4.188 30 1 GIEF C[C@]1(c2ccc(OCC#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568647 CNXGVRHMXYULLO-NZQKXSOJSA-N 387.391 4.172 30 1 GIEF C=CCOc1ccc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963236931 SUUCNUMCOVYMIB-TZIWHRDSSA-N 394.858 4.141 30 1 GIEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H]2C[C@H](C)C(=O)O2)[C@@H](C)C1=O 2356334370 FHZXTBYGLVPEAT-UTBUEMAESA-N 390.520 4.117 30 1 GIEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@H](O)[C@H]32)O1 2356548702 BAFWSRLHCKLKHU-IOFYVBRTSA-N 383.536 4.331 30 1 GIEF C=CCOC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCCCCO)O1 12482664 VDQHRWLFWHEMIZ-MGPUTAFESA-N 388.485 4.134 30 3 GIEF N#Cc1cnc(Nc2ccc(CCO)cc2)nc1-c1ccc(Br)cc1 28819633 JXYOUGHKVXLLSK-UHFFFAOYSA-N 395.260 4.056 30 1 GIEF COc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 29047576 BYQLSIKVVQRGTJ-UHFFFAOYSA-N 397.843 4.102 30 1 GIEF CCCCCCCCC(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O 43589925 VFZWMPPIKDAWNO-SDNWHVSQSA-N 393.480 4.471 30 1 GIEF CC/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1 66259527 IFBXARLRPRMHNI-LYBHJNIJSA-N 394.427 4.444 30 1 GIEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccncc1 104006643 NJIFFKIQSQHFLZ-UUZBPDLYSA-N 398.503 4.496 30 1 GIEF CCCCCCCCNC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C)c1 169317358 GSEXAAWDFDVNGY-HXUWFJFHSA-N 393.572 4.215 30 1 GIEF N#Cc1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002544 WHHXAWHIIIIYBL-RQOWECAXSA-N 382.217 4.139 30 1 GIEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4cccc(OC)c4)cc(C)c3CC[C@@H]12 1772641027 PHZJBYCDIZHJMC-GHTZIAJQSA-N 378.424 4.248 30 1 GIEF CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OCc3ccccc3)cc12 13741855 VZRQWFGCNACBSD-CVKSISIWSA-N 377.492 4.175 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C 36188886 XOISNQGKACZMII-FCSURVDCSA-N 386.580 4.016 30 1 GIEF CC[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 45286939 CMIRZOSWWZPOEV-BTWWWZNXSA-N 392.528 4.064 30 1 GIEF N#Cc1c(N[C@H]2CC[C@H](N)CC2)cc(Nc2ccccc2Cl)n2nccc12 100095259 KYEZUJVLOFIWDC-OKILXGFUSA-N 380.883 4.285 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3cncs3)cc2)cc1 169706319 CBVJQPWEHAXVQG-KRWDZBQOSA-N 390.508 4.189 30 1 GIEF N#Cc1ncc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)s1 587021447 IIYDSBURQUJPSH-UHFFFAOYSA-N 389.156 4.219 30 1 GIEF CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(C)C)=CC1=O 587819437 HYQNDOBHHANAAS-BLVKFPJESA-N 378.285 4.429 30 1 GIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12 587886780 QASKJDDZOWNGNJ-UHFFFAOYSA-N 399.277 4.388 30 1 GIEF COc1cccc(F)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893312 QELJONJHBCKDFF-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587937176 NSGQUOYNNWNOQE-QGHHPUGFSA-N 375.350 4.299 30 1 GIEF CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCCCC)[C@@H]1C2 2356683693 BZAWNFITIBUUFL-IHFIDZABSA-N 388.504 4.015 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(CCCCC)c(C(=O)OC)c(O)c3[C@@H]12 2356738678 ZXRJRQBOVPOZJL-XLQNLREZSA-N 388.504 4.493 30 1 GIEF O=C1C2=C(c3ccccc31)[C@@H](c1ccc(Cl)cc1)N1C(=O)CCSC1=N2 1626655 PGLXSQXLORVPFN-GOSISDBHSA-N 380.856 4.324 30 1 GIEF CCN(c1ccccc1)S(=O)(=O)c1ccc(F)c(/C(O)=N/CCC(C)C)c1 6919285 RLJMJSCFSKQFGL-UHFFFAOYSA-N 392.496 4.392 30 1 GIEF Cc1ccccc1/C(=N/OCCN1CCC=C(C(=O)O)C1)c1cccc(Cl)c1 13800030 HDYKGDSODHRXCT-DARPEHSRSA-N 398.890 4.134 30 1 GIEF CNC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1C 28567967 YFJCXXFMZOVKGR-UHFFFAOYSA-N 397.438 4.410 30 1 GIEF Cc1[nH]c2ccc(Br)cc2c1/C=C1\Oc2cc(O)cc(O)c2C1=O 49113166 VICGFJBKQKFBTD-APSNUPSMSA-N 386.201 4.266 30 1 GIEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1ccc(SC)cc1)C(C)C 72184132 FQDLADVQXKBIQP-QOCHGBHMSA-N 389.521 4.397 30 1 GIEF N#Cc1ccc(C/N=C(/NC2CCCCC2)SCCCc2c[nH]cn2)cc1 73156944 JHLZBMJYTQZERX-UHFFFAOYSA-N 381.549 4.426 30 1 GIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)s1 95898034 IQRVCTXELZIWDH-QHAWAJNXSA-N 393.487 4.368 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(C)cc2C)c2cccc(O)c12 102395504 CNECHVHTMHMJPI-NHDPSOOVSA-N 393.439 4.200 30 1 GIEF CN1/C(=C/C=C2/C=C([N+](=O)[O-])C=CC2=O)C=C(N2CCCCC2)c2ccccc21 377853444 WECCJHCEQYFJIM-BUOZRGFLSA-N 389.455 4.073 30 1 GIEF O=C1CCc2cc3nc(CCCCCC#CCO[C@H]4CCCCO4)[nH]c3cc2N1 586910902 TXFDAVMTPAYSET-HSZRJFAPSA-N 395.503 4.097 30 1 GIEF CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C[C@@H]1CCCO1 587196803 XFQGTJOAGRGSAT-ZDUSSCGKSA-N 390.871 4.004 30 1 GIEF Nc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587892634 BIJRXTMIYRGTCZ-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@@H](C)CCOC(C)=O 2356579319 XZRDVUUQUAFZBX-HKOWECDRSA-N 392.536 4.487 30 1 GIEF CC(C)[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 40421921 OMPAXBGTKFDCJZ-QFIPXVFZSA-N 391.496 4.494 30 1 GIEF CC(=O)Oc1ccc(/C=C/C(=O)CCc2cccc(Cl)c2)cc1OC(C)=O 96906499 MBDJVHLTCCERMJ-JXMROGBWSA-N 386.831 4.406 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)C/C(C)=C/C)[C@@H]1OC(C)=O 238738690 JCDDNOHNIWUXMU-CVEOPWLGSA-N 390.520 4.404 30 1 GIEF COc1cc(O)c(C(=O)/C=C/c2ccccc2)c2c1[C@H](c1ccccc1)[C@H](O)O2 238782289 WUINAHJBQJGVTG-FSMAOSCWSA-N 388.419 4.140 30 1 GIEF O=C(NO)[C@@H](c1ccccc1)c1c(-c2ccccc2[N+](=O)[O-])[nH]c2ccccc12 299868006 ZDMNGNALRPPJNM-IBGZPJMESA-N 387.395 4.380 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CCCCO)c1 587882583 GWUFOQJRKXXVMM-UHFFFAOYSA-N 390.310 4.019 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)cc1Cl 587889703 USFLVWFIKXNQBH-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF COc1ccc2c(c1)c(/C=C(\C)C(=O)c1cc(OC)c(OC)c(OC)c1)cn2C 653909290 ZUGVBCMSQTYAGK-NTEUORMPSA-N 395.455 4.499 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 3978550 WMGWWFHPPNGBBT-AVNCMBRLSA-N 376.493 4.014 30 1 GIEF in-vitro CCCCCc1cn([C@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 96904267 GQBURWAEKZKSAW-KRWDZBQOSA-N 379.460 4.084 30 1 GIEF CC(C)=CC[C@@H]1C(=O)C(C(=O)CCC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 100772837 RWECBKPOUYVUPL-ZHRRBRCNSA-N 376.493 4.016 30 1 GIEF endogenous,in-man CCN(CC)C(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)cc3)c2O)cc1 104694674 IBGMTOUBBCHVQA-BUVRLJJBSA-N 390.487 4.427 30 1 GIEF C=C1[C@@H](OC(C)=O)C[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO 238750695 TYAGAGGQBBYQMU-FPQGUNAKSA-N 392.536 4.199 30 1 GIEF O=C(CCCCCCC(=O)Nc1nnc(-c2cccc3ccccc23)s1)NO 299839251 XICXENDUSOCEEW-UHFFFAOYSA-N 398.488 4.143 30 1 GIEF O=C[C@@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328071 AOAQGZBNLGAAKD-IRLDBZIGSA-N 398.336 4.263 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(CCC#N)cc2C=O)cc1 587906708 PJFJVTJHMILHMD-UHFFFAOYSA-N 389.842 4.338 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(NC(C)=O)cc1C(F)(F)F 587913689 CHYQMTDGMLPMDV-UHFFFAOYSA-N 382.769 4.308 30 1 GIEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1ccc2ccccc2c1 1857647427 WKLZJYPOYGHLAU-MKLAWZKCSA-N 387.464 4.336 30 1 GIEF COc1ccc(CN2C(=O)/C(=N\O)c3cc(-c4ccc(OC)cc4)ccc32)cc1 1857768956 CALZDBFRPMTDQT-GYHWCHFESA-N 388.423 4.096 30 1 GIEF COc1ccc([C@](C)(O)c2nc(-c3ccc(C#N)s3)nc3ccccc23)cc1 1911576896 ZVPWPMYAVVVCHI-QFIPXVFZSA-N 387.464 4.494 30 1 GIEF C=CCc1c(O)c(OC)cc2c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]2C 2356337718 AJYMYDPCSNAOAB-MPBGBICISA-N 386.444 4.392 30 1 GIEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1 2356544780 CWVIMHNAZVLFBM-FUDKSRODSA-N 384.472 4.347 30 1 GIEF C=C(Cl)Cc1c(O)c2c(c(O)c1CC(=C)Cl)C(=O)c1ccccc1C2=O 5600808 XDWDKXBCZZRODX-UHFFFAOYSA-N 389.234 4.463 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CCNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26396256 JGGMMVXRXBIZQV-YCSQAVAASA-N 386.580 4.160 30 1 GIEF Cc1cccc(N/N=C(\C(=O)c2ccc(Cl)cc2)c2nc(C)cc(O)n2)c1 66259809 KBUPBFJXONZHTA-XIEYBQDHSA-N 380.835 4.152 30 1 GIEF N#Cc1ccc(N2CCC(NCC[C@H](O)c3csc4ccccc34)CC2)cc1 71295917 BLZFUNSVSSNHRB-QFIPXVFZSA-N 391.540 4.455 30 1 GIEF O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2ccccc2oc1=O 95558903 COYYPMBTZNLQNZ-JXMROGBWSA-N 386.402 4.164 30 1 GIEF COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3cccc(C#N)c3)cc2)c1 100106094 VXFHBIJPGALLEX-OOSCYNTBSA-N 395.506 4.174 30 1 GIEF COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1 100107922 QOVFPCHJGWGUIZ-XNSYCPOSSA-N 395.506 4.174 30 1 GIEF CCCCOc1ccc(/C(C)=N/OCc2ccccc2[C@@H](OC)C(=O)NC)cc1 103192871 ZVQBZYFJDAFSST-YALBQKEFSA-N 398.503 4.240 30 1 GIEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CC=C(F)CC1 169700364 WVVYNJBCBCAOBE-PKTZIBPZSA-N 388.446 4.150 30 1 GIEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587240893 REPREXVKKOOIEV-UHFFFAOYSA-N 385.811 4.203 30 1 GIEF Cc1cc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)o1 587733987 QHLVOSAAKGOKHI-YPMLDQLKSA-N 377.257 4.490 30 1 GIEF CN1CCC[C@@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1 28818919 IZUZWABUQJOJND-CQSZACIVSA-N 385.562 4.291 30 1 GIEF C#CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)cc1OC 64559149 QPOZKPHWDOVCPP-NSJFVGFPSA-N 378.424 4.020 30 1 GIEF O=S1(=O)C(/C=N/c2cccnc2)=C(O)c2sccc2N1Cc1ccccc1 103537077 WTAVBOSECSIJHE-CIAFOILYSA-N 397.481 4.122 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817762 AWFGVWXQMNPYGI-BLVKFPJESA-N 378.285 4.429 30 1 GIEF CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(-c2ccccc2)cc1 1857543272 WSJHNHYLDDMSQH-BUHFOSPRSA-N 395.455 4.160 30 1 GIEF Cc1c(CC(=O)NCC#N)c(=O)oc2cc3occ(C4CCCCC4)c3cc12 1857555949 VRSDYEAKUKOCLE-UHFFFAOYSA-N 378.428 4.078 30 1 GIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](OC)[C@](C)(O)C[C@@H]2[C@@H]2O[C@@]21C 2356717083 GODAEQZGMJZPEP-MFLACVNRSA-N 388.548 4.240 30 1 GIEF Cc1ccc([C@]2(COC(=O)C=Cc3ccccc3)CO2)c(OC(=O)C(C)C)c1 2356759510 UZOYGCFMXOUXPT-QHCPKHFHSA-N 380.440 4.039 30 1 GIEF CC[C@@H]1Oc2ccc(Cl)cc2N(C/C(O)=N/Cc2cccc(OC)c2)C1=O 3060443 DWIFXKLTMSKESP-KRWDZBQOSA-N 388.851 4.009 30 1 GIEF COc1ccc(-c2cs/c(=N\N=C(\C)c3cc4ccccc4oc3=O)[nH]2)cc1 66101982 MBEKRMGBYQLTCE-QRVIBDJDSA-N 391.452 4.183 30 1 GIEF COc1cccc(CN/C(=N\O)c2cccnc2Oc2c(F)cccc2F)c1 72102120 CVEQUKDQESEUHL-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF CC(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1cccc(C#N)c1)CC(C)(C)O2 72175294 IOJBNAGLOUCDFJ-SFHVURJKSA-N 394.500 4.105 30 1 GIEF Cc1ccccc1NC(=O)C[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl 103232226 GHBIDKBUABPVHK-GFCCVEGCSA-N 381.259 4.310 30 1 GIEF N#Cc1ncc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)s1 587022261 PHYONAKYCXPJPV-UHFFFAOYSA-N 389.156 4.219 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587823695 QYZZSCXAGLZSIS-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1 587885093 VSGJYBFOZOFRBA-UHFFFAOYSA-N 397.099 4.466 30 1 GIEF CNCC(=CCCC(=O)O)CCCCCCC[C@H](C=O)[C@@H]1C=C(CCN)CC1 2356738104 YFQPQWKUHBPYIB-FCHUYYIVSA-N 392.584 4.228 30 1 GIEF CC(=NCCc1ccccn1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O 2356846645 OPBCYXKJWIQCNY-UHFFFAOYSA-N 383.451 4.143 30 1 GIEF C[C@H]1[C@@H](OC(=O)Nc2ccc(C#N)cc2)CC[C@@]23CCCN2C(=O)CCC[C@@H]13 205708964 RQRTYBOGWPKZCA-JHGBEIFQSA-N 381.476 4.067 30 3 GIEF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)c1ccccc1 29129065 ZOFFBAOTPKMRBJ-SFTDATJTSA-N 391.492 4.137 30 1 GIEF COc1cc(/C=C/C(=O)CC(=O)CCCCCCC2CCNCC2)ccc1O 85630817 GGQITDLBRFBAJB-CSKARUKUSA-N 387.520 4.283 30 1 GIEF biogenic,in-vitro COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 85957152 GBAYHCBQSSWKTG-FJSPAIORSA-N 390.520 4.073 30 1 GIEF in-man Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1C#N 621485954 VPLZBNDXWBZLEJ-UHFFFAOYSA-N 391.500 4.456 30 1 GIEF N#CC[C@@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570768 YGKRPRNGTXKEMX-KNQAVFIVSA-N 393.345 4.441 30 1 GIEF C=C(C)[C@@H]1Cc2c(c(C)c(OC)c3c2OC[C@@H](c2ccc(O)c(O)c2OC)C3)O1 13437097 CHKBBNPTMHJTMA-UGSOOPFHSA-N 398.455 4.022 30 1 GIEF biogenic CN(C)c1ccc(-n2c(SCC#N)nc3sc4ccccc4c3c2=O)cc1 28949282 QKSRWWQKKUTIAC-UHFFFAOYSA-N 392.509 4.282 30 1 GIEF COc1cc(/C(=N\C#N)c2csc(-c3ccccc3)n2)cc(OC)c1OC 72118634 DYMMGCVPVWRVOU-RELWKKBWSA-N 379.441 4.154 30 1 GIEF N#Cc1ccc([C@@H]2NN=C[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1 105525282 FXGGGUCPVLDNJM-XWGVYQGASA-N 379.419 4.191 30 1 GIEF CCC(=O)[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@H](C)[C@@H]1OC(CC)=C(C)C(=O)[C@H]1C 238750577 DMAHVVWRJAEYPR-ZHVZLHFISA-N 380.525 4.484 30 1 GIEF O=C1CCCC2=C1[C@@H](n1nnc3ccccc31)c1cc(Br)ccc1O2 299827379 GIGCQKUQQVWJRR-IBGZPJMESA-N 396.244 4.183 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C#N)c1ccc(Br)cc1)O2 587370078 BFHPNXSYODXERZ-HNAYVOBHSA-N 385.261 4.371 30 1 GIEF CC(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893764 CCQYKBQDEBFPKN-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF C[C@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356374251 RERIDMXSVNSNNZ-MZKGTZMWSA-N 397.603 4.468 30 1 GIEF CC(=O)OC/C=C1/CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 254043465 NLUGGDMYWGAERB-BJVUNSMKSA-N 386.532 4.225 30 3 GIEF C/C(=N\OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)c1cnccn1 1395073 QKSCWBJGCHIALO-LSFURLLWSA-N 391.214 4.328 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Cl)s1 12339918 ITUWNNHYYVXZSI-CYBMUJFWSA-N 392.908 4.500 30 1 GIEF CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)[C@@H]1O 71318991 IDOKWANEHDNOLY-CTDSJEBPSA-N 385.414 4.337 30 1 GIEF COc1cccc(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3cccc(C#N)c3)cc2)c1 100101595 SFLZTPZYJPWADJ-OOSCYNTBSA-N 395.506 4.174 30 1 GIEF COc1ccc2c(c1)OC/C(=C\c1ccc(OCCN3CCCCC3)cc1)C2=O 299851179 ATUKLCRXBJCARF-XDJHFCHBSA-N 393.483 4.219 30 1 GIEF COc1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877473 MGENPOTVXZEQBI-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF CCOC(=O)c1noc(N)c1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906852 WDCNJKJVZFVMAH-UHFFFAOYSA-N 396.830 4.162 30 1 GIEF C=CCOc1ccc(OCC=C)n1-c1cc2cnccc2c(Br)n1 587942308 VUIYDJRKYOSVCB-UHFFFAOYSA-N 386.249 4.313 30 1 GIEF C#CCN(CCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1 1772633245 MUNZMFHAPSTYQA-UHFFFAOYSA-N 376.500 4.256 30 1 GIEF CO/N=C/c1c(N)ncnc1Nc1ccc2oc(-c3cccc(F)c3)cc2c1 29044253 RSHRUGPBPKSJLD-KIBLKLHPSA-N 377.379 4.335 30 1 GIEF C=CCCCCCCCCCO[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 31871053 WJFWWTCVEIIYIF-HBMCJLEFSA-N 382.497 4.086 30 1 GIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2cccc(C(C)C)c2)cc1 71317599 MZDBWDSPNKAFCY-HRAATJIYSA-N 393.483 4.078 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(N[C@H](C)C(=O)NCC(C)C)c1 587905353 RNRRGFYZOFQENH-MRXNPFEDSA-N 384.907 4.321 30 1 GIEF CN(C)c1cccc([C@@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)c1 962377686 XKAQGGRWAVOMNC-QHCPKHFHSA-N 390.556 4.368 30 1 GIEF C[C@]1(c2ccc(N=[N+]=[N-])cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964955 KDMSYHMXYJKYOB-SUMWQHHRSA-N 378.766 4.422 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C 2356435951 UTRJNVUJZHUXNP-NQSCKRDGSA-N 376.493 4.319 30 1 GIEF O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)OCCC1=N2 13579973 IDXHVACBBSSVKI-HNNXBMFYSA-N 392.224 4.323 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc(Br)ncc2[nH]1 587228122 IYMPYCQMTAWOPO-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF N#Cc1ccc(CN2CCC3(CC2)CC(=O)c2ccc4c(c2O3)CCCC4)cc1 587513215 IVAOWHYBKBCNRA-UHFFFAOYSA-N 386.495 4.437 30 1 GIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c2c1 587888017 ASYPPGJCXFOCHK-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1C(F)(F)F 587892709 LKGSKCSKSITXGO-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1oc2ccc(F)cc2c1O 587896870 ZWVYSCLNJVWXHM-UHFFFAOYSA-N 392.213 4.295 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3[C@@H]12 2356383992 HULWPVGCNGVHFZ-XLQNLREZSA-N 388.504 4.493 30 1 GIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@@H]2Cc2ccccc2)cc1 62224743 UCVPVVQHKKBCJU-QFIPXVFZSA-N 381.435 4.482 30 1 GIEF CCCCNC(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82154657 SAKFPGUVFJLVOV-UHFFFAOYSA-N 385.471 4.157 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(OCc3ccccc3)c2)cc1 113410739 IBBYBJXFDRSBPQ-IBGZPJMESA-N 384.479 4.128 30 1 GIEF N#Cc1cc2nc(COc3ccc(Cl)cc3Br)[nH]c2cc1C#N 586976908 IVLJVENYOLCHCK-UHFFFAOYSA-N 387.624 4.301 30 1 GIEF COc1ccc([C@@H](C#N)[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1 587418388 GZJRLSTYSMTMIN-ZOCZFRKYSA-N 383.831 4.171 30 1 GIEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCC 587441767 MFSGZXCVTFMWBW-VGSWGCGISA-N 380.440 4.320 30 1 GIEF N#Cc1c(-c2cccc3c2OCCO3)[nH]c2c1c(Br)cc1n[nH]cc12 587623403 SLTGPBONVVQDGL-UHFFFAOYSA-N 395.216 4.117 30 1 GIEF Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587877321 DOOZXSTVGZIMMW-UHFFFAOYSA-N 382.674 4.371 30 1 GIEF O=Cc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878786 USDRDLGQBHYNOW-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF CCCCCCCCCC[C@H]1C[C@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 685935555 NGPDWZZUXGGLNN-HSALFYBXSA-N 384.513 4.334 30 1 GIEF biogenic,in-vitro C[C@@H]1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C#N)cc2)cc1 103188851 UDKBGMNTULYEFF-OAHLLOKOSA-N 386.455 4.064 30 1 GIEF COc1ccc(C=CC(=O)c2cc(Br)c(OC)cc2OC)cc1 2356397927 SATSSWKUMMIOJD-UHFFFAOYSA-N 377.234 4.371 30 1 GIEF CC(=O)OC[C@H](C)C=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C 2356461509 JIJBMACTNXVQDV-JMJIWTKESA-N 388.504 4.325 30 1 GIEF COc1c(O)ccc2c1[C@H](CC=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 2356631096 OWNAPCBEJATTHH-INIZCTEOSA-N 377.396 4.030 30 1 GIEF Cc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 299813292 KGRHYZRZPIYURN-ODQVSZJPSA-N 376.496 4.408 30 1 GIEF Cc1cc(O)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587885218 YTCAAOFVVAUPQI-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF Cc1c(/C=N\n2cnnc2)c2ccccc2n1CCOc1ccc(Cl)cc1 1168590 BAGWDNCWRTVDBN-MSXFZWOLSA-N 379.851 4.156 30 1 GIEF CC[C@H](C)C=C(C=CC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356624728 MMNRVDASUDVFLS-SOUVJXGZSA-N 378.465 4.123 30 1 GIEF C[C@@](O)(COC(=O)c1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801506 IJVUMUNVTIDQHF-LJQANCHMSA-N 388.345 4.123 30 1 GIEF CCCCCCC/C=C1\C[C@@](CO)(COC(=O)CCc2ccccc2)OC1=O 34800515 KSRUZPKVCODWOH-PGGUJSHWSA-N 388.504 4.127 30 1 GIEF C/C(=N\NC(=S)Nc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1 49069706 HPRDCGFMQQXNPH-VCHYOVAHSA-N 393.266 4.068 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)/C=C/c3ccccc3)c2c1 587650122 XUJZMIRCHBFSKY-JXMROGBWSA-N 393.386 4.486 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCCC(F)(F)F)cc2)cc1 169706326 PJJRZRMLASDWRL-MRXNPFEDSA-N 389.417 4.485 30 1 GIEF N#Cc1cccc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccccc3)CCN2)c1 36093275 FFTNCZSASXDDKK-FPOVZHCZSA-N 376.504 4.071 30 1 GIEF COc1ccc(/C(=N\OC(C)=O)c2ccc3ccccc3c2)c(OC)c1OC 45497238 OVTUIWYTHMJBFG-ATJXCDBQSA-N 379.412 4.181 30 1 GIEF CCCCN(CCC#N)C(=O)c1ccc2[nH]c(-c3n[nH]c4ccccc34)nc2c1 63540320 JJGSOVIZOMZMCS-UHFFFAOYSA-N 386.459 4.262 30 1 GIEF CCC(CC)NC(=O)CCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1 64744384 WSXMUOJNQNRRSA-UHFFFAOYSA-N 390.409 4.271 30 1 GIEF COc1cc(C(=O)c2cc(C#Cc3ccsc3)sc2N)cc(OC)c1OC 71341821 CIXMBWDTGTXSQR-UHFFFAOYSA-N 399.493 4.048 30 1 GIEF CCOC(=O)c1c(C)nc(OCC)c(C#N)c1-c1ccc(Br)cc1 82157594 ZKDBHJQRLCSUJT-UHFFFAOYSA-N 389.249 4.267 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(Cl)ccn2)N1 587697356 GCPDGRSQUATTOY-QGHHPUGFSA-N 394.675 4.328 30 1 GIEF COc1ccc(C#N)cc1[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587731548 IJWRBHYCZHDEQN-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2ncn(CC(F)(F)F)c(=O)c2c1 587913127 XLDUVYLXOMRNLM-UHFFFAOYSA-N 392.764 4.021 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3cccc(F)c3)C2)c1 29393870 HLHXMMQPQUWWII-FQEVSTJZSA-N 394.494 4.164 30 1 GIEF Cc1cc2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2cc1[N+](=O)[O-] 587229608 IXKYDFNFXLSVNJ-UHFFFAOYSA-N 384.399 4.325 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc(OC(F)F)c1 587892207 MXEYMFIPNTTZAJ-UHFFFAOYSA-N 398.236 4.500 30 1 GIEF COc1cc(/C=N/NC(=S)Nc2cccc3ccccc23)cc(OC)c1OC 1857767264 KUGNXCKOWMIFNN-LPYMAVHISA-N 395.484 4.186 30 1 GIEF COc1cc(CC[C@H]2CCCN2/C(S)=N/CCc2ccccc2)ccc1O 13487045 JUKIIIYTOXVZJI-LJQANCHMSA-N 384.545 4.326 30 1 GIEF O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21 26160844 HQCHVSOIUWZLRN-UHFFFAOYSA-N 385.210 4.067 30 1 GIEF C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1 84711545 NCUGJHCGMOABJS-YDZHTSKRSA-N 381.505 4.359 30 1 GIEF CCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(=O)CC#N)cc3)C2)cc1 96172979 YZDPNMVZLHHHQX-QGZVFWFLSA-N 378.472 4.329 30 1 GIEF CC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103281306 YGDBILPOXJTBJQ-UHFFFAOYSA-N 392.503 4.397 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(=C\C(=O)O)COC(C)=O 238769541 PBSVBSJTGGGHRK-IGVCDNBMSA-N 378.509 4.110 30 1 GIEF CC[C@H]1CCCCN1c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 299885002 UUKQGJXNFPEKAQ-CVEARBPZSA-N 396.495 4.155 30 1 GIEF C=CCc1cccc2[nH]c(-c3noc(C)c3Cn3cc(Cl)c([N+](=O)[O-])n3)nc12 587079724 MQLABVCFGXJZCY-UHFFFAOYSA-N 398.810 4.061 30 1 GIEF C[C@]12CCC(=O)C=C1CC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587604980 WNJLUJGAVHERHI-AJSBUHFISA-N 376.408 4.182 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(C#N)c2)N1 587728511 ALODWOOPGNAUHE-BLVKFPJESA-N 384.252 4.151 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(F)c2)N1 587736097 YTSRGIYPLVQWTR-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF CCCCCOc1cc(OC[C@@H]2CO2)cc2oc3c(OC)cccc3c(=O)c12 1772638167 VXIZUNXLYIRHIG-OAHLLOKOSA-N 384.428 4.301 30 1 GIEF C=CCOc1c(OC)cc([C@H](C)Cc2cc(OC)c3c(c2)OCO3)cc1OC 2356430211 PSHTYLFDZHEUIM-CQSZACIVSA-N 386.444 4.352 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 3978552 WMGWWFHPPNGBBT-QDNUOKMSSA-N 376.493 4.014 30 1 GIEF in-vitro CCO/N=C/c1ccc(OCCC2CCN(c3ccc(Cl)nn3)CC2)cc1 26943563 NFINHZVJNWFGCZ-PXLXIMEGSA-N 388.899 4.186 30 1 GIEF CCO/N=C/c1cccc2c1CC[C@H]1[C@H]2c2cc(O)c(Cl)cc2CCN1C 45390404 HSUMSZZOHVUKPB-ROZQTZPBSA-N 384.907 4.351 30 1 GIEF CC1=C[C@H](OC(=O)/C=C/c2ccccc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 238762008 VFPQPXZZTAZBAX-PIVBQAMASA-N 382.500 4.334 30 1 GIEF C=C(C)[C@H](O)CC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 238763447 KRZPNZMYDKLKPQ-ODHXBGJQSA-N 396.439 4.400 30 1 GIEF C=CC/C=C/c1cc2c(cc1O)O[C@@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O 59729290 IWBCQVBHUFYGAK-JZIDCVIPSA-N 394.423 4.119 30 1 GIEF CNC(=O)c1ccccc1Nc1c(C#N)cnc2[nH]c(-c3ccc(F)cc3)cc12 95595125 KTPJZSHOXLWCOW-UHFFFAOYSA-N 385.402 4.344 30 1 GIEF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587733633 PCAQRSXIMCSBLC-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878466 GAIABBIHCMXLBZ-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(Cl)nc2c1 587886962 XKAFTZAKJDHXPP-UHFFFAOYSA-N 393.657 4.498 30 1 GIEF COC(=O)c1cc(Br)cc(C#Cc2cc(Cl)ccc2OC)c1 587904583 QUVBXNONALWKQT-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(Cl)c(C(=O)OCC2CC2)c1 587908688 ACYVZICRSUDBRU-UHFFFAOYSA-N 376.239 4.364 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@](CC#N)(c3ccc(Cl)cc3Cl)c3cccc1c32 963025690 MLOYMWVZILSCSN-MPBGBICISA-N 386.282 4.204 30 1 GIEF C=CCN1CCc2cc(OC)c(O)cc2[C@@H](c2ccccc2Br)C1 1911584285 CDMIXJWMVYRCRT-QGZVFWFLSA-N 388.305 4.339 30 1 GIEF N#Cc1ccc(N2CCc3c(-n4ccc(-c5nccs5)n4)ccnc32)c(F)c1 40863325 BYILQWWIUWEDMP-UHFFFAOYSA-N 388.431 4.096 30 1 GIEF CC(C)COC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575574 FOVHLTOENOSCBW-ZCFIWIBFSA-N 386.157 4.221 30 1 GIEF biogenic N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3ncccc32)cc1C(F)(F)F 84618762 MDQIWYYSDIRWJE-UHFFFAOYSA-N 394.356 4.126 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(F)c(F)c1F 587893112 LVMWKJJEZHNYKR-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@@]2(C)CC[C@H](C)CCOC(C)=O 2356579318 XZRDVUUQUAFZBX-DBLFKTEFSA-N 392.536 4.487 30 1 GIEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(F)cc1 28871177 XAIAKMBCOOFTCW-RMKNXTFCSA-N 399.462 4.254 30 1 GIEF CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCC)[C@H]1CC 40977256 XEYABCHXEWBDJD-CYBMUJFWSA-N 377.481 4.283 30 1 GIEF Cc1cc(C#N)ccc1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772570288 NNHRTRASNYRKSM-JCNLHEQBSA-N 385.475 4.172 30 1 GIEF Cc1nn(-c2ccccn2)c2cc(-c3ccc(CCC(=O)O)cc3C#N)ccc12 1772587639 MGYZIZGWTUDWLJ-UHFFFAOYSA-N 382.423 4.285 30 1 GIEF C[C@H](Oc1ccccc1C#N)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 1857760218 CEKUPWBAYYTRDS-AWEZNQCLSA-N 384.395 4.167 30 1 GIEF CC(=NNC(N)=S)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356517183 AKPCCIPQFSCLFK-GVJMRUEDSA-N 389.609 4.135 30 1 GIEF C=C(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@H]2C 2356663102 STNSQOPWOKONNX-IZJSTYMVSA-N 376.493 4.014 30 1 GIEF C[C@@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72185507 JATKCEUJYRAYHD-VWOWKFMWSA-N 383.345 4.439 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)NC1CCCCC1 95798433 JUQJYDYSSKEAPO-DNVJHFABSA-N 393.531 4.339 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccccc1C)c1nccn1C 103191137 DYSNIXZWURMVKD-GFLSDZFISA-N 376.460 4.239 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@@H]1C(=O)Nc2cc(Cl)ccc21 169724593 XMOQMMAKCIXIKM-SUDXLECVSA-N 377.916 4.024 30 1 GIEF CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C#N)c2[nH]1 587053931 HQSRTEHTQBFRAC-INIZCTEOSA-N 397.822 4.123 30 1 GIEF COC1=C[C@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@H]1CCSC1 962716938 UFYUKRXVLNHXTN-NPMXOYFQSA-N 395.499 4.160 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)Cc4ccc(F)cc4)C(=C)[C@@H]3C[C@H]12 1857656324 VUEHAOXXGABDCE-ZJQTUCFNSA-N 384.447 4.144 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)NO)CC[C@]23C)C1 2356387668 CXFLMGBDJGYAAS-ABFCMXLGSA-N 375.509 4.169 30 1 GIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[C@@H](C)COC(C)=O)[C@@H]2C 2356691802 WTMPWLYHFOCWAX-RJWXJNASSA-N 388.504 4.181 30 1 GIEF CCCCCCCO/C(O)=C1\C(C)=Nc2nnnn2[C@@H]1c1ccc(OC)cc1 104116024 WMYZSQHBNGLAIW-SELCWUDQSA-N 385.468 4.134 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3cc(C)on3)cc2)cc1 113411284 JSYBMFAVVIOXGN-KRWDZBQOSA-N 388.467 4.029 30 1 GIEF C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587401123 QGBUGMATHLQOOD-FQEVSTJZSA-N 377.440 4.033 30 1 GIEF N#Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893608 ZDEKVSKFOPDJSA-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Cl 587894622 RNRLWBHVXJIHNN-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(OCCOC(C)(C)C)c(OC)c1 587909221 MSICNXXCOUFXGU-UHFFFAOYSA-N 389.879 4.346 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CCC=C(C)CC[C@H]2OC(C)=O 2356416030 FYHZAJMWZNMCLN-HIUFNZKISA-N 376.493 4.014 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 36188881 XOISNQGKACZMII-CLGSKEOWSA-N 386.580 4.016 30 1 GIEF COc1cc([C@@H](CC=C(C)C)OC(=O)C(C)C)c(OC)c2c1C(=O)C=CC2=O 72175232 WNIDYMISCYOREQ-QGZVFWFLSA-N 386.444 4.236 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CC/C=C(\C)[C@H](O)CC1 103241569 YDCIWGCXNIKFHT-ATAUPYBZSA-N 378.509 4.033 30 1 GIEF CC(C)=CC[C@@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59587299 DNCHUVZUHCGZTR-JOCHJYFZSA-N 384.428 4.028 30 1 GIEF biogenic,in-vitro CCC/C(=N\OCc1ccccc1[C@H](OC)C(=O)NC)c1ccc(Cl)cc1 103193007 WMNSNVWLYFRDKF-UNJZAIIMSA-N 388.895 4.495 30 1 GIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cccc(Cl)c1 102130319 AWYMLNCXZAWWHC-MFOYZWKCSA-N 385.803 4.061 30 1 GIEF CC=CC1=CC2=C[C@@H]3[C@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356737974 ORJQJZWWJUNMQV-KKLQWCBXSA-N 384.472 4.347 30 1 GIEF N#CCCN(C[C@H]1CCCO1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 33602941 VHVOGCCURCLZMJ-GFCCVEGCSA-N 375.778 4.285 30 1 GIEF CC[C@@H]1CCCCN1c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066681 UUKQGJXNFPEKAQ-JKSUJKDBSA-N 396.495 4.155 30 1 GIEF Cc1ccccc1-c1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)ccc1Cl 82065289 DWHQKCJNIWXALI-FQEVSTJZSA-N 397.906 4.100 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)OC(CO)CO 238782807 VEDMLVJKGIUJRR-KVBTVSIESA-N 378.553 4.408 30 1 GIEF CCCCCCCCCCCC[C@H](OC(C)=O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584433 PJHFOPCCHLVEMN-BHDDXSALSA-N 396.524 4.031 30 1 GIEF biogenic CN1[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2 101151974 XUDSWTHYTNINGG-QZTJIDSGSA-N 381.501 4.388 30 1 GIEF CC[C@H](C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205282 WOZNZJGREWPABM-JHAVZTMOSA-N 375.375 4.076 30 1 GIEF COc1ccc(S(=O)(=O)N(C)c2ccccc2-c2ccc(C#N)cc2)cc1 473096765 ZUNRKKQYEDSIHH-UHFFFAOYSA-N 378.453 4.059 30 1 GIEF Cc1nnc2n1-c1sc(C#CC3CCC3)c(Cc3ccccc3)c1COC2 1857560002 ZFOCAHRXYQEHOU-UHFFFAOYSA-N 375.497 4.410 30 1 GIEF CC(=O)C1=CC[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1 72136468 KWRNRPCEDMZLJF-HXUWFJFHSA-N 389.904 4.300 30 3 GIEF CCc1csc(N2[C@@H](C#N)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897503 QKMFHBPQYBMWJN-ACRUOGEOSA-N 393.487 4.368 30 1 GIEF COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@H]2c1ccc(-c2cccc(C#N)c2)cc1 100107920 QOVFPCHJGWGUIZ-OCYIUTNCSA-N 395.506 4.174 30 1 GIEF O=C[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587496066 GVDOVFBFVIMKJB-HXUWFJFHSA-N 385.257 4.388 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(/C=C/C(=O)O)cc2F)c1 587916928 YUMANTZIXHTEGC-RUDMXATFSA-N 396.805 4.171 30 1 GIEF CN1C(=O)C[C@H]2CN[C@]3(C(=O)C=C(C(C)(C)C)C=C3C(C)(C)C)c3cccc1c32 963036553 TXGABNYPQUFHCR-ODCWNRFASA-N 392.543 4.463 30 1 GIEF CC(=CC(=O)O)CCC=C[C@H](C)CC[C@@H](O)CC=CC(=O)c1csc(O)n1 2356630748 CFCOPHHGWOBNJM-HOCLYGCPSA-N 393.505 4.122 30 1 GIEF O=C(Cc1cccs1)Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1 66066401 INKFSMLCYNADPG-YCRREMRBSA-N 379.437 4.237 30 1 GIEF COc1ccc(/C=C/C(=O)/C(OC(C)=O)=C(O)/C=C/c2ccc(OC)cc2)cc1 72171048 FHKVVISVKCVSFE-IMBXBPPVSA-N 394.423 4.332 30 1 GIEF COc1cc(C#N)cc(Oc2c(Cl)ccc(Cc3cc(C)c(=O)[nH]n3)c2F)c1 40411159 HFUMIQAKRYFSHH-UHFFFAOYSA-N 399.809 4.134 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341 195272051 NKAVNSUWKMRUEF-AKWSJDBWSA-N 397.559 4.232 30 1 GIEF COCCCN1C(/C=C/c2ccc(O)cc2)=CC(=O)C[C@H]1c1ccc(O)cc1 1772577501 JSVPPKQLCCTBEM-UXUAMCOBSA-N 379.456 4.048 30 1 GIEF CCCCCCCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C)c1 169317357 GSEXAAWDFDVNGY-FQEVSTJZSA-N 393.572 4.215 30 1 GIEF C=C(C)[C@@H](O)CC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 1857762652 KRZPNZMYDKLKPQ-QKAYDNCFSA-N 396.439 4.400 30 1 GIEF O=C(c1cc2ccn(Cc3ccc(F)cc3)c2cn1)N(O)Cc1ccccc1 38896065 OJKDCLFAABOBPX-UHFFFAOYSA-N 375.403 4.255 30 1 GIEF Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1ccc(C(=O)O)c(O)c1 104695934 IEAAWZGXPCBZGJ-FSJBWODESA-N 387.395 4.194 30 1 GIEF N#CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555617 HGJDQICXUCKGRI-KNQAVFIVSA-N 393.345 4.441 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(C)c3)cc1)C2 1772615801 ZCHUOVADEIQRLY-CIAFOILYSA-N 386.471 4.170 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@@]1(CO)O[C@@H]1CCC(C)=CCOC(C)=O)C(C)C 2356419719 BDSYTHICQUIAEQ-YSZBQJHXSA-N 394.552 4.384 30 1 GIEF COc1ccc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1OC 14557903 ABLZJMDXNZTQKT-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF N#Cc1ccc(N2CC[C@H](NCCC(=O)c3csc4ccccc34)C2)cc1 71281908 QHGWJMMASXEGKY-KRWDZBQOSA-N 375.497 4.214 30 1 GIEF CCN/C(=N\[S@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@H](CC)C=N1 72122873 CNUPCQMDXYIUDQ-YDBLSZJJSA-N 396.969 4.179 30 1 GIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)C 144174943 PYMZRZVUSFUQNE-MDZDMXLPSA-N 386.540 4.064 30 1 GIEF CCOC1=C/C(=C\[C@@H](C#N)c2nc(-c3ccc(C)cc3)no2)C=C(Cl)C1=O 169692375 MVPRAGAOFAMPDZ-ODDCISTRSA-N 381.819 4.204 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706353 PQJRYFHOTZDYSH-NZFNHWASSA-N 391.067 4.146 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccn2c(Cl)cncc12 587888461 IBNGIKWBLUBFFX-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF C=CCOC(=O)C1=C[C@@H](C2CCCCC2)C[C@@H](OCc2ccc(CO)cc2)O1 13634558 SEFGYUOWUVGJBJ-IRLDBZIGSA-N 386.488 4.252 30 3 GIEF N#Cc1ccc(NC(=O)c2cc3cc(-c4ccccc4)oc3cn2)c(C(=O)O)c1 28887132 VFXRRBWXDNYJLD-UHFFFAOYSA-N 383.363 4.317 30 1 GIEF COc1ccccc1-n1cc(-c2ccccn2)cc(-c2ccccc2C#N)c1=O 38465067 PXKNDCRXLYKBJZ-UHFFFAOYSA-N 379.419 4.447 30 1 GIEF CCCCCNc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 118759322 OVLUEOGUBUDCPK-ZRDIBKRKSA-N 379.570 4.241 30 1 GIEF O=C1CCCC2=C1[C@H](n1nnc3ccccc31)c1cc(Br)ccc1O2 299827381 GIGCQKUQQVWJRR-LJQANCHMSA-N 396.244 4.183 30 1 GIEF N#CC[C@@]1(c2cc(Cl)ccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546191 JFRDCIRCNXUFKY-NQIIRXRSSA-N 392.798 4.211 30 1 GIEF N#Cc1cccc(N=c2[nH]cnc3cc(NC(=O)/C=C/c4ccccc4)sc23)c1 1857580064 QCPHMFHIJFWZKU-MDZDMXLPSA-N 397.463 4.380 30 1 GIEF Cc1ccc(C)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc12 587089510 TUKQJXMDSSOKOB-UHFFFAOYSA-N 390.230 4.262 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCC#N)c2)N1 587728473 ALLUGPJMKFKYID-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF Cc1cc(C)cc([C@@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587815957 RQFBRXWNLJJLOM-ORAYPTAESA-N 376.269 4.182 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1[C@@H]1C[C@@H]1CN2 587887844 BPWPCHUXMFYRRX-NVXWUHKLSA-N 385.294 4.233 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(CC(=O)NCc2ccccn2)c1 587904360 JJPCBXSBBCFYKV-UHFFFAOYSA-N 390.870 4.002 30 1 GIEF COc1cccc(C(=O)c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)c1 587933016 TZGVEBYAUWWCOI-UHFFFAOYSA-N 378.391 4.213 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)N(CCCC)CCCC)=CCC[C@@]1(C)O[C@@H]21 1857744065 YYPMGEDBJOLGLQ-IHFIDZABSA-N 389.536 4.171 30 1 GIEF C=C1CC(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CCC=C(C)CC[C@H]2OC(C)=O 2356523274 LWIKHSRMXAERNW-GNXKAVGDSA-N 390.520 4.404 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@@H]3CC[C@]2(C)[C@H]1OC(C)=O 61389404 BVXLMMNMQUPTKS-MACGPSBTSA-N 384.516 4.282 30 3 GIEF in-man CC1(C)[C@@H]2CC[C@@]1(C)/C(=C(\Br)I)C(=O)C2 31853934 VAHZRVBELPSBEY-SNQNGDCQSA-N 383.067 4.443 30 1 GIEF C[C@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1 43013733 NNDZRDCPXPHYAW-ZDUSSCGKSA-N 375.819 4.481 30 1 GIEF COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccc(C#N)cc3)cc2)c1 100101519 ODYCVCKHWUUBBX-GPOLMCQNSA-N 395.506 4.174 30 1 GIEF CC(C)=CC[C@@H]1C(=O)C(C(=O)CCC(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O 100772835 RWECBKPOUYVUPL-OPAMFIHVSA-N 376.493 4.016 30 1 GIEF endogenous,in-man C=C1CC/C=C(/C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 238789731 QAAVINGBTKKGMU-WJDHKWBBSA-N 390.520 4.285 30 1 GIEF C=C(C)Cn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587579560 DQFZFXHAVUAUES-OFNKIYASSA-N 390.439 4.485 30 1 GIEF COC(=O)C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356805270 ZQXYSKAJRACZSG-ZDSNLKFZSA-N 398.543 4.247 30 1 GIEF Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCc3ccccc3)ccc2[nH]1 14949811 LHZCMGVBUHSXIE-NSKAYECMSA-N 391.406 4.331 30 1 GIEF Nc1ccc(/C=C/C(=O)/C=C/c2ccc(I)cc2)cc1 71296322 RTFHQGDTAYUXOT-YDWXAUTNSA-N 375.209 4.169 30 1 GIEF Cc1cn(-c2ccc(Nc3ncn(Cc4cccc(Cl)c4)n3)cc2C#N)cn1 95580023 KWERLQCODWUELS-UHFFFAOYSA-N 389.850 4.089 30 1 GIEF COc1ccccc1CN1[C@@H]2CNC[C@H]1[C@H]2c1ccc(-c2cccc(C#N)c2)cc1 100109144 DZFUMUWZXBFXFA-OCYIUTNCSA-N 395.506 4.174 30 1 GIEF CON=C(c1ccon1)c1ccccc1COc1ccccc1Br 472780196 BYXVUZCTNMBVBK-UHFFFAOYSA-N 387.233 4.415 30 1 GIEF C=C1CC([C@]2(CCCCC3OCCO3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1 587455141 JTRVSDHKKRTMEB-JPYJTQIMSA-N 384.472 4.081 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2n[nH]cc2c1Cl 587878898 CGIOOXHGUDKGSO-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ncc[nH]1 587879626 XASCOXTXJBXAEU-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF C=CCNc1nc(Nc2ccccc2)nc(OC(C(F)(F)F)C(F)(F)F)n1 3188741 LZWGUOGREURVNC-UHFFFAOYSA-N 393.291 4.085 30 1 GIEF biogenic CCc1c(Cc2c(F)cccc2F)nc(SCc2ccc(C#N)cc2)[nH]c1=O 28862864 UKYDPUCPUSEOQZ-UHFFFAOYSA-N 397.450 4.365 30 1 GIEF C=CC(=O)Nc1cnc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 29212389 NNPUTWBCLSJFPB-UHFFFAOYSA-N 394.232 4.132 30 1 GIEF CNC(=O)/C(=N/OC)c1ccccc1Oc1cccc(OCc2ccccc2)c1 103192956 QBRPFLNDKUNPGM-YYDJUVGSSA-N 390.439 4.154 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nn1C1CCCC1 587890455 HQBAVBTWUDRXJG-UHFFFAOYSA-N 390.314 4.324 30 1 GIEF C[C@@H]1CC(Cc2ccc(F)cc2)C[C@@H](C)N1CC#Cc1ccc2[nH]c(=O)[nH]c2c1 28225921 WFBYLXILHXZFDH-IAGOWNOFSA-N 391.490 4.079 30 1 GIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)c1 100106013 GRVXKYZPBUYVDA-QEIWAGNOSA-N 383.470 4.304 30 1 GIEF CCCc1nn(-c2ccc(F)cc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2 104702774 HGBUFQQLKYSGET-FSJBWODESA-N 381.407 4.017 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O 299844366 WMGWWFHPPNGBBT-RHPRMSACSA-N 376.493 4.014 30 1 GIEF Cc1cc(F)c([C@H]2NCCc3ccc(F)c(C)c32)cc1B1OC(C)(C)C(C)(C)O1 962094775 SAPCPDDKAHIHFN-OAQYLSRUSA-N 399.290 4.116 30 1 GIEF COC(=O)C[C@@]1(c2ccco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963183002 AKHJLKYXLYISNY-URXFXBBRSA-N 386.451 4.209 30 1 GIEF N#Cc1c(N2CCC(Cc3ccccc3)CC2)[nH]c(=N)c(C#N)c1-c1ccccc1 1857612817 VEGBDAOILQOTKT-UHFFFAOYSA-N 393.494 4.364 30 1 GIEF CCCCC[C@@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)OC(CO)CO 2356343309 LPMVKZXODWQHGJ-VXKWHMMOSA-N 394.552 4.240 30 1 GIEF CC(C)=C[C@@H](O)C(=O)/C(C)=C/CC/C(C)=C/C[C@@]1(O)Oc2cccc(C)c2C1=O 101618897 VVBKGKVVVDCESM-VBOWJGCUSA-N 398.499 4.218 30 1 GIEF C=C1CC(=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@H]12 2356550283 SWDXYFIXGCHEQG-ZHHKINOHSA-N 390.520 4.357 30 1 GIEF COc1cccc([C@@H]2NC(=S)N(Cc3ccc(F)cc3)C(C)=C2C(C)=O)c1 199727986 KQLVANTWQCDJGY-FQEVSTJZSA-N 384.476 4.129 30 3 GIEF Cc1cc(CN(c2ccccc2)[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)on1 13605186 PQVVJBLFXPFPBH-FCHUYYIVSA-N 389.455 4.135 30 1 GIEF Cc1ccc(O[C@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccc(C(C)(C)C)cc2)cc1 169355153 KGRHYZRZPIYURN-KWFBXBQUSA-N 376.496 4.408 30 1 GIEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1cccc(OC(F)(F)F)c1 29045952 SMMZTYZZOQQTBL-KRWDZBQOSA-N 398.768 4.330 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(F)c(F)c2)c1 72181770 CCWXOEDMOYIFRT-UHFFFAOYSA-N 399.397 4.476 30 1 GIEF CS(=O)(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12 73162734 GSVCQERZGWJNFM-UHFFFAOYSA-N 388.448 4.483 30 1 GIEF CN1C(=O)/C(=C(/S)N(C)c2ccc(Cl)cc2)C(=O)c2cc(Cl)ccc21 101256961 NBKCBASULXMMHK-OBGWFSINSA-N 393.295 4.430 30 1 GIEF CC1=NC2=C(C(=O)c3ccccc32)[C@@H](c2cccc(Br)c2)[C@H]1[N+](=O)[O-] 135819041 MGCOFUFJOJELRK-QAPCUYQASA-N 397.228 4.260 30 1 GIEF N#Cc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc1F 587143607 ARGWPKRNFYBQLX-UHFFFAOYSA-N 396.017 4.161 30 1 GIEF C#CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797818 XJLFHGSHYSLEDO-XCLFUZPHSA-N 388.280 4.398 30 1 GIEF N#Cc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878700 PZFYTCCTDBRXFE-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@](C)(OC)NC1=O 2356668242 IXNHWTWSLMIMNG-WJOBFHQBSA-N 385.548 4.431 30 1 GIEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3N=CC=C3C2)c1 2356847172 OUJPHMYSPKSJCI-UHFFFAOYSA-N 394.471 4.195 30 1 GIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@@H]2OC(C)=O 3633421 KRHKKRFFQDNBIN-PSLXWICFSA-N 386.488 4.079 30 1 GIEF biogenic C#CCCCn1c(Sc2cc(Cl)ccc2Cl)nc2c(N)ncnc21 13642759 QGGASVLFFHJUTI-UHFFFAOYSA-N 378.288 4.280 30 1 GIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820932 QYQCKFVENAKYDR-QUPGBHKMSA-N 384.516 4.158 30 1 GIEF CC[C@H](C)Nc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1 82158785 GHTOPMDKOHKFOP-INIZCTEOSA-N 377.492 4.098 30 1 GIEF C=CCOc1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCC=C)c1 587441146 CYMYIRUBVUDJPL-WZONZLPQSA-N 378.424 4.314 30 1 GIEF C#CCOc1ccc(-c2nc3c(Br)cc(C(=O)OCC)cc3[nH]2)cc1 587564519 UWMYQGJGXJALHO-UHFFFAOYSA-N 399.244 4.181 30 1 GIEF CSc1nc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587610633 DCYOZNVHTFWNNV-FXAWDEMLSA-N 390.420 4.084 30 1 GIEF Cc1ccc([N+](=O)[O-])c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877742 UANXOJRPVCBGEV-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF CCOC(=O)[C@@H](NC(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906233 VRTBHSUTWYBYOT-NRFANRHFSA-N 385.891 4.351 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1[C@@H](N)COC(F)(F)F 587914860 PFFUFMDLXDSHBA-INIZCTEOSA-N 387.760 4.424 30 1 GIEF CCCCCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1 1857540691 QPEXRMLGBSTMNY-UHFFFAOYSA-N 394.479 4.049 30 1 GIEF CC(=O)C1=CC[C@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 72101980 GRRQIMXIAJTYFN-HXUWFJFHSA-N 389.904 4.300 30 3 GIEF O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccccn1)n1ccnc1 13738922 RGKFRDSUSCQIBX-FJEVEVAKSA-N 398.507 4.270 30 1 GIEF COc1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 40393286 SVCDBBLRGHOXFK-UHFFFAOYSA-N 382.427 4.312 30 1 GIEF C[Si](C)(C)CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccccc23)cc1 195215339 YHQMHPNBRJOROE-UHFFFAOYSA-N 388.543 4.357 30 1 GIEF C=C1CC/C=C(\C)CC[C@H](/C(=C\C=C\C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 238789730 QAAVINGBTKKGMU-MDMGITOZSA-N 390.520 4.285 30 1 GIEF O=C1/C(=C/c2ccc(OCCN3CCCC3)cc2Cl)Oc2cc(O)ccc21 299855578 BMRIEQZUPRITCT-JAIQZWGSSA-N 385.847 4.136 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(C#N)c(F)c2)N1 587718025 HGMLXAAJVGQVIA-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]c(C3CC3)cc12 587889479 XLYKLGYHRMOWNX-UHFFFAOYSA-N 398.293 4.458 30 1 GIEF C[C@@H](NC(=O)[C@@H](C#N)C(C)(C)C)[C@@H](Oc1ccccc1C#N)c1ccccc1 29390122 VMJXEHMUZRVZCG-OZOXKJRCSA-N 375.472 4.369 30 1 GIEF CC(C)(C)OC(=O)NC1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72102289 OJOGEPPGWATWDE-NRFANRHFSA-N 392.503 4.032 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc2c1 587161846 RRHBIBHWIWPVHF-UHFFFAOYSA-N 387.205 4.187 30 1 GIEF CC1(C)C[C@H](n2cc(-c3ccccc3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O 1772597246 XDLRRMNAIVVZGU-SFHVURJKSA-N 385.423 4.018 30 1 GIEF C[N+](C)(CC#CCOC1=NOCC1)Cc1ccc(/N=N\c2ccccc2)cc1 1857590235 LJSWALKNPBBARO-VHXPQNKSSA-N 377.468 4.432 30 1 GIEF C=CC[C@H]1C(=O)N(CCN(C)C)c2ccccc2C[C@H]1c1ccc(OC)cc1 13450645 ZKDCTJVGBODVRR-YADHBBJMSA-N 378.516 4.122 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801358 HHROUKGGPXNOOL-ORUDDXMNSA-N 388.552 4.219 30 1 GIEF C=CCc1c(OC)c(N)cc2c(NCc3ccc(OC)c(Cl)c3)ncnc12 40394852 KXWJPDDRBNEXAF-UHFFFAOYSA-N 384.867 4.223 30 1 GIEF C=CCc1c(O)cc(O)c2c1O[C@H](c1cccc(Br)c1)CC2=O 40863672 RCUOXNBEXJJDAX-INIZCTEOSA-N 375.218 4.295 30 1 GIEF Cc1ccc(/C(=N/O)N2CCSCC2)c(OCc2ccc(C(C)C)cc2)n1 72101379 BPRDUEFANURZPV-ATJXCDBQSA-N 385.533 4.277 30 1 GIEF COc1cccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587736022 YCFOWJPGKHECQX-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(O)sc2c1 587899212 XCTCJPOFESMFOU-UHFFFAOYSA-N 391.279 4.019 30 1 GIEF C[C@@H]1c2ccccc2CC[C@]12c1ccc(B3OC(C)(C)C(C)(C)O3)c3c1CCN32 963155471 HBUQWPISWQEJSV-PUAOIOHZSA-N 387.332 4.307 30 1 GIEF COC(=O)C=C(C)C[C@H](OC(C)=O)[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]21 2356497179 DFFCAAPJUPLECN-FELIOZHLSA-N 390.520 4.405 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccccc2)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)CC1=O 2356682475 VFPQPXZZTAZBAX-RBVMOCNTSA-N 382.500 4.334 30 1 GIEF N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)Oc2ccccc2)CC3)cc1 3956349 SPCWLHVAJABZJD-UHFFFAOYSA-N 389.499 4.435 30 1 GIEF C#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 13642771 CTWGQTGRSYPVSO-UHFFFAOYSA-N 378.288 4.280 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 26403812 XOISNQGKACZMII-FZIKJVDYSA-N 386.580 4.016 30 1 GIEF CCOC(=O)C1=C(c2ccccc2F)NC(C)=C(C(=O)SCC)[C@@H]1CC 40977258 XEYABCHXEWBDJD-ZDUSSCGKSA-N 377.481 4.283 30 1 GIEF CCCC#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2 95662731 MBICSEJLXKXMEB-UEVCKROQSA-N 380.532 4.095 30 1 GIEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@@H]4C4=CC(=O)C[C@H](S)[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118922702 OSNQZIPYETVPQL-OFTNLVQDSA-N 398.568 4.214 30 1 GIEF N#Cc1ccc(Nc2nccc(=Nc3ccc4cc(C#N)ccc4c3F)[nH]2)cc1 473114361 NBDOPSMOMCIQNO-UHFFFAOYSA-N 380.386 4.421 30 1 GIEF CCOC(=O)C[C@@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502966 GTSMGWNCKPFYAQ-XMMPIXPASA-N 389.451 4.251 30 1 GIEF COc1ccc(/C=C2/C(=O)c3cccn3[C@H]2c2ccc(O)c(OC)c2)c(OC)c1 653918558 XICZBHZGTCROHM-BVZCLVNKSA-N 391.423 4.089 30 1 GIEF COc1cccc(N2C(=O)c3ccccc3N/C2=C\C=C2\C=CC(=O)C(O)=C2)c1 13124173 XXUOFRCXWWNEAU-YHJIWNAUSA-N 386.407 4.116 30 3 GIEF CCC[C@@H](CCCO)CCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356370501 AWFPVUGTHPVYDT-QGZVFWFLSA-N 376.493 4.301 30 1 GIEF CNCC(=CCCC(=O)O)CCCCCCC[C@@H](C=O)[C@@H]1C=C(CCN)CC1 2356738106 YFQPQWKUHBPYIB-VXKWHMMOSA-N 392.584 4.228 30 1 GIEF N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccccc3)nn2)cc1 72182179 JYXLQQLXVBEXBH-UHFFFAOYSA-N 391.434 4.238 30 1 GIEF O=C(Oc1ccccc1)N1c2ccccc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C/C#C[C@H]14 138786883 FNZFZJJRAOLVCB-NHAMLCBFSA-N 393.442 4.415 30 1 GIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1OC(F)(F)F 587914795 OBNOZRIMWZXDNH-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(F)cc(I)c1 587917816 UHFVHACEYLRQCT-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccccc4OC)cc(C)c3CC[C@@H]12 1772598446 HSUDOQDHKLGTKH-HRAATJIYSA-N 378.424 4.248 30 1 GIEF N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(NO)n2)cc1 5932847 JFMZQTVNYCWQGT-UHFFFAOYSA-N 387.230 4.186 30 1 GIEF aggregator N#Cc1ccc(Nc2nc(NC3CCCCC3)nc(NC3CCCCC3)n2)cn1 84712900 LZBKSRUMZMZWBY-UHFFFAOYSA-N 392.511 4.371 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(Br)s1)[C@@H](C2)C3=O 587449129 BEEOSBFKKFZJLU-GTNSWQLSSA-N 390.258 4.076 30 1 GIEF O=C1CC(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1 587882419 ZDEVSZCXCKDNRE-UHFFFAOYSA-N 386.278 4.150 30 1 GIEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356585144 FFYDLCAMURRTDH-VFTQVINXSA-N 379.544 4.202 30 1 GIEF O=C(O)CCCCO/N=C(\C1CCCCC1)[C@H](Cc1ccco1)n1ccnc1 3916825 IHYXHXFUNJEBJQ-KFGJJWJMSA-N 387.480 4.468 30 1 GIEF CC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36188778 WKVCWVDKNDNMPA-YWGVFPPWSA-N 386.580 4.206 30 1 GIEF CC(=O)O[C@H]1C[C@]2(C)C(C)=C(O)C(=O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@@H]1C 238732232 LJQHKOKKBQLTOA-GJJPQWRWSA-N 394.508 4.283 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(-n3cccn3)cc1)CC2=O 587481980 YMACQWRCVKTHEA-HSZRJFAPSA-N 387.439 4.305 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(CC(=O)O)CC(=O)O)cc1C 587901048 USFRWZWFSCBRAI-UHFFFAOYSA-N 386.831 4.090 30 1 GIEF Cc1cc(C(=O)NCc2cccc(Cn3cnc4ccccc43)c2)ccc1C#N 1857553361 OJHZVTWUGAPFFS-UHFFFAOYSA-N 380.451 4.195 30 1 GIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356484262 ORHFVOVQFQAECH-GWOFKNCZSA-N 378.509 4.110 30 1 GIEF CC(=O)OCC=C1CC[C@]2(C)[C@H](CC[C@]3(C)C(C)=CC(=O)C[C@H]32)[C@@H]1OC(C)=O 2356524573 JUXKRJBALAXPRY-GNJRFXKQSA-N 388.504 4.159 30 1 GIEF Cn1cc(N(Cc2ccccc2)c2ccc(C#N)cc2)cc1C(=O)N1CCCC1 40935758 UQSVMOZWLRRFGG-UHFFFAOYSA-N 384.483 4.471 30 1 GIEF CCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1cccc(SC)c1 43947428 QIWIKOVXOWKKOE-INIZCTEOSA-N 389.454 4.036 30 1 GIEF N#Cc1cccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)c1 261148265 OIDJSIMKODIWJF-UHFFFAOYSA-N 391.427 4.320 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2F)N1 587729093 UTNPALCXXPBCTI-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587734179 QNRQRXFZJBHQEK-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1NCCC2 587888331 LCXSIUQKSIWHGU-UHFFFAOYSA-N 387.310 4.370 30 1 GIEF C[C@H](Oc1ccccc1O)C(=O)Nc1ccc2oc(-c3ccc(C#N)cc3)nc2c1 1857761698 FPDXMBGYKQBGQY-AWEZNQCLSA-N 399.406 4.478 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)OC(CO)CO 2356644164 VEDMLVJKGIUJRR-MBWHEUGSSA-N 378.553 4.408 30 1 GIEF CCCCN1CNc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 40429946 VRMRILSXVLHPCZ-UHFFFAOYSA-N 377.279 4.257 30 1 GIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)Oc1ccncc1)C2=O 66251111 LWFYVOVCCWYKAE-GOSISDBHSA-N 393.439 4.208 30 1 GIEF N#CCOc1ccccc1-c1ccc(-c2nc3ccncc3c(O)c2C#N)cc1 73310296 LCRSGOMGZKBIGH-UHFFFAOYSA-N 378.391 4.443 30 1 GIEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95898282 BSEGMNXKWUIHHS-XPWALMASSA-N 390.458 4.276 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040334 HDDZMJWFLVNPQE-CVEARBPZSA-N 399.317 4.143 30 1 GIEF CC(=O)Nc1ccc(Cl)c(-c2nc3cc(C#N)cc(Br)c3[nH]2)c1 587050401 NEGCSOJXWBHUPT-UHFFFAOYSA-N 389.640 4.476 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC#N)cc2)N1 587732462 LQSCNOPAGXISIM-BBATYDOGSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCC2=O 587884644 PGZREMXXYJASQB-UHFFFAOYSA-N 386.278 4.223 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccccc2F)nc1[N+](=O)[O-] 587916710 OVUPUNRELMSUEP-UHFFFAOYSA-N 385.782 4.041 30 1 GIEF CC1=C(CC(=O)c2ccco2)C(=O)c2ccccc2[C@@]12NCCc1c(C)ccnc12 963068292 KHZKDSNCZSCGIP-VWLOTQADSA-N 398.462 4.158 30 1 GIEF CCOC(=O)/C=C1\Oc2cc(O)c(-c3ccc(C(F)(F)F)cc3)cc2C1=O 1772620805 GHQUBVFRAYRSQR-SXGWCWSVSA-N 378.302 4.100 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@@H](C)CC4)cc1 28948952 HMQWIMKTUJPGNU-LBPRGKRZSA-N 397.525 4.196 30 1 GIEF CC1=CC2=NC[C@H](C(=O)c3ccc(OCc4ccc(C#N)cc4)cc3)CN2C=C1 43077882 GQGSMMUEHSQBQK-NRFANRHFSA-N 383.451 4.124 30 1 GIEF C[C@@H]1C(=NNC(N)=S)[C@@H](C)[C@H](c2ccc(F)cc2)O[C@@H]1c1ccc(F)cc1 71316041 PWZUDIMXNPPHCS-NEYQJUBMSA-N 389.471 4.239 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)c(C#N)c(F)c2)N1 587718018 HGMLXAAJVGQVIA-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c([N+](=O)[O-])cc1N 587915646 YEUITPBIUXJQHJ-UHFFFAOYSA-N 386.713 4.137 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(O)cccc1I 587917920 VRNZIUYVXKTPHW-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF COc1cccc(N/C=C2/C(=O)CCC[C@@]23NCCc2cc(C)c(F)cc23)c1 962372669 HQCSHTORIYAXTJ-CBIIRDDDSA-N 380.463 4.233 30 1 GIEF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](S)C1CCCCC1 29128360 CSRWDVBETXKASM-SFTDATJTSA-N 397.540 4.344 30 1 GIEF C=CCN1C[C@@H]2[C@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1 84641254 KFKIAKKYXSHUCB-WRALFONMSA-N 392.543 4.225 30 1 GIEF Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2ncc(-c3ccc(Cl)cc3)c2n1 169347804 GVZPBDHWRRMZBP-AWQFTUOYSA-N 396.794 4.305 30 1 GIEF C=CCOc1c(OC)cc([C@@H](C)Cc2cc(OC)c3c(c2)OCO3)cc1OC 238748251 PSHTYLFDZHEUIM-AWEZNQCLSA-N 386.444 4.352 30 1 GIEF CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@H]1C(=O)O 299854812 AKGGWOQZVBITBQ-NHCUHLMSSA-N 380.488 4.031 30 1 GIEF CCOc1ccc([C@]2(C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587734633 RZRCSUJMCHBNBI-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(F)c1 587918066 ZBVBFJMKXNCZIV-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF O=C(NO)c1cccc(OCc2ccc(-c3noc(-c4ccccc4)n3)cc2)c1 1857587509 KVSBJPPXYKQBSC-UHFFFAOYSA-N 387.395 4.102 30 1 GIEF CC[C@@](C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1 13806692 IGQSMAAWNDBZSW-OAQYLSRUSA-N 397.910 4.185 30 1 GIEF COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2 36286906 PNVKWWHBNADAIC-UHFFFAOYSA-N 378.492 4.340 30 1 GIEF N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1c(Br)cccc12 299837056 OFMREDUXVZMBSP-UHFFFAOYSA-N 396.273 4.433 30 1 GIEF CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)C(F)(F)C1 587132493 RCDUZXSNBPPDKC-JTQLQIEISA-N 382.798 4.058 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2F)N1 587729085 UTNPALCXXPBCTI-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2cnccc12 587896714 XHVLPKRERHYCGS-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)ccc3OC[C@H]1C#N)N(C)[C@H](C)C2 962626765 NBITZWHBUUVFOC-DZKLMBRESA-N 398.890 4.009 30 1 GIEF C=CCC=CCc1csc(C(C)(C)[C@@H](O)CC=CC(=C)CNC(=O)OC)n1 2356795256 LTIXXTKNVXGWMX-SFHVURJKSA-N 390.549 4.315 30 1 GIEF Cc1nnc(-c2sc(N3CCOCC3)c(C#N)c2-c2ccc(Cl)cc2)o1 84596328 FPSKKYYRPCEYKR-UHFFFAOYSA-N 386.864 4.135 30 1 GIEF COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCC[C@@H]1C3 103179177 ZDGNASNZJSBUHL-OAHLLOKOSA-N 388.467 4.433 30 1 GIEF CCCCCCCCCCCCCCN1CC[C@@H](C(=O)[PH](O)(O)O)C1 169718346 ZUZDTPVPNQRGSJ-GOSISDBHSA-N 377.506 4.008 30 1 GIEF COc1ccc2c(c1)NC1(CCN(Cc3ccc(C#N)cc3)CC1)c1cccn1-2 198037102 QUVOXAQMOWHLAL-UHFFFAOYSA-N 384.483 4.274 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1C(=O)O 587880032 NZGQEHJRUKQQQC-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@@](C)(OC(C)=O)CCC=C(C)CCC[C@H]3C 2356480187 SIDORMWRZIUUDO-QBJYZJCPSA-N 376.493 4.110 30 1 GIEF COC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]12C 2356374888 JARDBLDBNZWSCS-TVPYUFLNSA-N 390.520 4.239 30 1 GIEF C[N+]1(C)[C@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152124 CTQWKDVVICRICO-VXKWHMMOSA-N 390.507 4.471 30 1 GIEF CC(C)=CC[C@]12OC(C)(C)[C@@H]3C[C@@]4(OC(c5ccccc5)=CC(=O)C4=C[C@@H]31)C2=O 102215769 MYMLRJOATODGGM-JKDBKWGBSA-N 390.479 4.415 30 1 GIEF CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(C)c2C#N)cc1 71335415 HGMSKESQUCLBIT-UHFFFAOYSA-N 378.461 4.146 30 1 GIEF C[C@@H](Nc1c(C#N)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12)C1CC1 95602218 XKVQYUQVSWFLSA-CQSZACIVSA-N 391.496 4.387 30 1 GIEF C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3cccc(C#N)c3)nn12 96284615 QRWHTFXNHZLJAL-HNNXBMFYSA-N 376.423 4.363 30 1 GIEF COC(=O)[C@@]1(C)CC(=O)C=C2[C@@H]1CC[C@@H](C)[C@]2(C)CC[C@@H](C)CCOC(C)=O 238774493 XZRDVUUQUAFZBX-FKHVVYTESA-N 392.536 4.487 30 1 GIEF N#Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1 587588849 MBTIFKPIARKHML-REWPJTCUSA-N 382.375 4.448 30 1 GIEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897514 HNWGGDZEWUBFEZ-UHFFFAOYSA-N 380.296 4.358 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2sc(O)nc2c1 587898570 JFKCRCUVRRBMDL-UHFFFAOYSA-N 391.279 4.019 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2occ(-c3nnc(C)o3)c(=O)c2c1 587909082 PSTJVXQOUWPGEC-UHFFFAOYSA-N 392.798 4.213 30 1 GIEF CC(C)(O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882705 KOGVPHSYFMUIKA-UHFFFAOYSA-N 390.310 4.017 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356444467 WREBBAFENCAPFB-WOIUINJBSA-N 376.493 4.319 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Br 103895427 UXDFJYBBJSLBPY-XIGQLOAZSA-N 376.250 4.430 30 1 GIEF CN(C)c1ccc([C@@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 103207091 DOEZFTIYDNXPQF-NRFANRHFSA-N 391.544 4.413 30 1 GIEF CNc1ccc(/C=C/C(=O)c2ccc(OCCOCCOCCF)cc2)cc1 45245684 LKZBILIIIFEVJU-NYYWCZLTSA-N 387.451 4.006 30 1 GIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(/C=C\C(=O)O)cc1OC 587900808 QJTHTXXYINKRQT-YFHOEESVSA-N 386.831 4.254 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(F)cccc2c1 587896131 OBLCDYFATLHVQZ-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF N#Cc1c(N=Cc2cccnc2)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2 1772576556 GEHHXAYNLIDWML-UHFFFAOYSA-N 389.846 4.357 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(=O)[C@@H]2[C@H]1C#Cc1ccccc1 169715306 SRUMSQVCPLFRPK-NFBKMPQASA-N 397.474 4.453 30 1 GIEF COc1cc(-c2nn(C)cc2-c2ccncc2)ccc1C#Cc1cccc(C)n1 209474315 VMLCBKKFIWPXDQ-UHFFFAOYSA-N 380.451 4.261 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@]2(C)[C@H]4CC[C@@H]13 255200895 BSNZFQANPMIOIU-CDDBXODPSA-N 386.624 4.122 30 1 GIEF O=C(/C=C/c1cccc(F)c1)c1c(CO)oc2cc(Br)cnc12 587276447 PMTVRWGGUMATFK-SNAWJCMRSA-N 376.181 4.118 30 1 GIEF CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505307 LTHZHFRDSVBRHH-RDPSFJRHSA-N 389.451 4.129 30 1 GIEF Cc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CC#N 587748659 AXAIWJBCCYENNN-MLCYQJTMSA-N 376.273 4.154 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2nc[nH]c12 587888146 CXMDAOPEIGPFKJ-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CCOC(=O)/C=C/c1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902131 LESXUSABWVWGDH-DHZHZOJOSA-N 385.803 4.233 30 1 GIEF CC(=O)OCC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3 2356578526 VGHJOPSBAYWMSB-AEEVCGNZSA-N 388.504 4.015 30 1 GIEF Cc1cccc(C)c1Nc1ccc2c(c1)CN(CCCCCCC(=O)NO)C2=O 118352134 HTUBQOSBRCOCGK-UHFFFAOYSA-N 395.503 4.459 30 1 GIEF C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953343 MFLDCXKKCZRFBU-FDDCHVKYSA-N 379.504 4.002 30 1 GIEF COc1ccc(Cl)cc1-n1cnc2cc(/C(O)=N/C[C@H]3CCCO3)ccc21 34860695 VCCWIJBRPCJMIL-OAHLLOKOSA-N 385.851 4.171 30 1 GIEF CCCCN(CC)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82067001 QLWMWNWWTBHQJH-OAHLLOKOSA-N 384.484 4.013 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(Cl)c2c1 587886107 BZRXVJZZFLEOFM-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF C#CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595481 OLEOWKSRKVENGR-QPPBQGQZSA-N 386.403 4.281 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587823694 QYZZSCXAGLZSIS-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(C#N)cc1 29547315 FJKARPOGTVIQKB-GOSISDBHSA-N 393.541 4.480 30 1 GIEF OCCN1[C@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 49037326 ZYVICWDLYJLRES-BDTNDASRSA-N 384.907 4.421 30 1 GIEF C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(CC1CC1)CC2 73200032 ATFPKCCWKBNASV-UHFFFAOYSA-N 391.559 4.468 30 1 GIEF N#Cc1ccc(C(=O)N2CCN(Cc3cccc(Oc4ccccc4)c3)CC2)cc1 73221154 WDAWUAUOQFXWCW-UHFFFAOYSA-N 397.478 4.309 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 103993388 CSGQRUASQNHGQO-DAMBIUFKSA-N 377.824 4.035 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@]1(CO)O[C@@H]1CC/C(C)=C/COC(C)=O)C(C)C 523041999 BDSYTHICQUIAEQ-NGRLLQIWSA-N 394.552 4.384 30 1 GIEF biogenic COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1 587878283 VXKVEEWZYXRIOA-UHFFFAOYSA-N 376.283 4.329 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1-c1ccccc1 587880617 UOSGUUFPIDNLIK-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF COc1cc2c(cc1OC)[C@](c1ccccc1C#N)(C1CCC1)N(C)[C@@H](C)C2 962625516 NMXTUJBKTLZOBC-UPCLLVRISA-N 376.500 4.496 30 1 GIEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356348118 ZTPRGNSDYJYDLV-PXTVJIAFSA-N 393.483 4.119 30 1 GIEF CC[C@H](C)C(=O)O[C@@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356364847 AFCSUOXCXZGHKG-XMHCIUCPSA-N 386.444 4.108 30 1 GIEF CCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1 13682423 ISEHGRGNSOYPTL-UHFFFAOYSA-N 383.814 4.303 30 1 GIEF O=C(O)/C=C/CCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 13738929 VGFLQGYJLNELDT-ZPBGZVNOSA-N 389.455 4.119 30 1 GIEF CC(C)NCc1ccc(-c2cc(-c3cccc(C(=O)N[C@H](C)C#N)c3)no2)cc1 66074514 GOFDARSHJJLGRM-MRXNPFEDSA-N 388.471 4.148 30 1 GIEF Cc1cc(C(=O)O)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878040 MRTBXJFUWXJQTP-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF CC(C)Oc1c(O)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878322 XSOPBGKHSODOLY-UHFFFAOYSA-N 392.282 4.197 30 1 GIEF C=CC(C)=CC[C@@]1(C(=O)O)[C@H]2CC[C@H]3O[C@@]3(C)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1C 2356626613 DHCIRWVQBPTPMQ-JREBAUBQSA-N 376.493 4.125 30 1 GIEF COc1ccc2c(c1)[C@@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 4809571 VBXSQAHNAMJDFF-FQEVSTJZSA-N 396.483 4.389 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@H]([C@]2(O)Oc3cccc(C)c3C2=O)[C@@H]2[C@H](C)CC[C@@H]12 2356451330 BUBPXJDSIOFMJL-IZQIZJBKSA-N 398.499 4.209 30 1 GIEF CC(=O)O[C@H](C#Cc1ccc(-c2cccs2)s1)COC(=O)CC(C)C 13378436 IPCJKRNSTDIJDY-OAHLLOKOSA-N 376.499 4.349 30 1 GIEF biogenic C=C1C[C@]23[C@@H](OC(=O)[C@H](C)CC)C[C@]45C6=NC[C@@]4(C)CCC[C@]5(O)[C@H]2C[C@H]1C[C@@H]63 238769454 HEZKEWFQOFUDBS-GRGXXFTFSA-N 397.559 4.313 30 1 GIEF CCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCC(C)(C)C 143355035 VKOAUFYOACCBTH-MDZDMXLPSA-N 386.540 4.064 30 1 GIEF N#Cc1cc(O)cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)c1 587192347 ZEGSZDWODCZOQB-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF Cc1cnn(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1 587882114 LUHYZWFJYKLVHF-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF C=C(C)COCCNc1ccc([C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587433730 VETDPYPGQNPUNQ-YKSBVNFPSA-N 393.483 4.363 30 1 GIEF CCC/N=c1\c(N/C(O)=N/c2ccc(OC)c(OC)c2)c(O)oc2ccccc12 103654861 JFLFRRDUGZVEHL-PYCFMQQDSA-N 397.431 4.124 30 1 GIEF CN(CCC(C)(C)C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144346754 FFXMBQPRXUZASB-CMDGGOBGSA-N 386.540 4.018 30 1 GIEF CCCCCCCCOc1cccc([P@@](=O)(CC(=O)C(=O)O)OCC)c1 261144482 NPLUCWCBLMMEBY-AREMUKBSSA-N 384.409 4.020 30 1 GIEF O=C(NO)[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)[nH]c2ccccc12 299857298 FFHVYOWMBCDPKA-IBGZPJMESA-N 387.395 4.380 30 1 GIEF N#Cc1c(-c2ccc(I)cc2)[nH]c2cc([N+](=O)[O-])ccc12 587645887 NNZQMDKMIVHTDW-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)cc(S(=O)(=O)NC(C)(C)C)c1 587918204 GMSOWWYJRDLQEQ-UHFFFAOYSA-N 391.920 4.134 30 1 GIEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H](c3csc(N)n3)CC[C@H]12 254017769 OLFQKPLZTHOKAV-ATTWJKMLSA-N 386.561 4.312 30 3 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)c(F)cc(F)c1F 587892652 BREFGKPWNIQJRR-UHFFFAOYSA-N 390.163 4.260 30 1 GIEF N#CC[C@@]1(c2cc(F)ccc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731450 SCHOOISBIUCUTD-FUHWJXTLSA-N 396.771 4.282 30 1 GIEF CC1(C)[C@H](C#N)[C@H]1[C@@]1(C)NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962964799 XVGQJKBFYWULCA-LMMKCTJWSA-N 378.438 4.368 30 1 GIEF N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3ccccc3O)O2)cc1 26671067 XDLZFBKHPVNBAA-IXBIJAQISA-N 393.439 4.478 30 1 GIEF COc1ccc(-c2cc(-c3ccc(C#N)cc3)nn2-c2ccccn2)cc1OC 43076395 YLXBMUNVPCTRMZ-UHFFFAOYSA-N 382.423 4.490 30 1 GIEF N#Cc1ccc2c(C(=O)c3c(F)cccc3I)coc2c1 587277619 ARZLIJMUNGMTQS-UHFFFAOYSA-N 391.139 4.279 30 1 GIEF Cc1ccc([C@H](C=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587822084 ZTGLBNZKTGYLQP-GFJSAUFNSA-N 376.269 4.455 30 1 GIEF CCCNc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880073 PINCYNKLFFLBEB-UHFFFAOYSA-N 390.314 4.108 30 1 GIEF C=CC[C@H](C)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963149126 DRIPGYHPXIWHOE-UPCLLVRISA-N 394.515 4.412 30 1 GIEF COc1cc2c(cc1OC)C1=C(CO2)Cc2c(ccc3c2C=CC(C)(C)O3)C1=O 2356450254 MXZKKCUQMXWKLC-UHFFFAOYSA-N 390.435 4.473 30 1 GIEF C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27619204 LNIOBQJVCREXJD-LJRGCFERSA-N 382.500 4.467 30 1 GIEF COc1ccc([C@](C#N)(CCCNCCc2ccc(O)cc2)C(C)C)cc1OC 64373131 LRNGSPGYBDHTHN-DEOSSOPVSA-N 396.531 4.439 30 1 GIEF CCCCCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1 43365990 TZKZNBNYWQMHFP-SJORKVTESA-N 376.501 4.016 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]341 195272024 NKAVNSUWKMRUEF-HYXYDATDSA-N 397.559 4.232 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccc(Cl)nc12 587888656 LHYQTHRCKPLJQX-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(O)n2cc(-c3ccccc3)nc12 587912794 OEAWVPDRCZDJHX-UHFFFAOYSA-N 375.815 4.164 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC#N)cc2)N1 587728727 AUVLPEXFJURHBD-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF N#C[C@@H](c1cccnc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Cl 73333501 SLNIEJVJQZKSLB-IBGZPJMESA-N 386.842 4.149 30 1 GIEF Cc1ccc(-n2ccnc2SCc2nc3cc(C#N)c(C#N)cc3[nH]2)c(C)c1 586966796 RSJXPFHXXQTSGL-UHFFFAOYSA-N 384.468 4.401 30 1 GIEF CSc1nc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587610636 DCYOZNVHTFWNNV-XLIONFOSSA-N 390.420 4.084 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCCCF)c1 587892461 SLMPEWQSSJRJQS-UHFFFAOYSA-N 394.273 4.442 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc2cc[nH]c12 587895008 AMPZNDCMEAJNLJ-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF Cc1cc(C)c(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1 1772585890 FUOAPNITGXPNAK-UHFFFAOYSA-N 376.435 4.305 30 1 GIEF C[C@@H]1SC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)NC1=O 1857541547 ZKQLRROHCVQTQH-JYQBEENSSA-N 382.876 4.430 30 1 GIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC(C)=CC(=O)O)C(C)=CC[C@H]2[C@]1(C)C=O 2356672006 SQTSIZXKPVKBRG-GIGYVVOSSA-N 376.493 4.317 30 1 GIEF COC(=O)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356805269 ZQXYSKAJRACZSG-TYYSNHPCSA-N 398.543 4.247 30 1 GIEF COc1ccc(NC(=O)O[C@@H]2C=C[C@H](c3c(C)nn(CCC#N)c3C)C2)cc1 8624148 QPXNFMPFFQTZPD-QFBILLFUSA-N 380.448 4.083 30 1 GIEF biogenic CC(C)(C)C[C@H](S)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 29129063 LZDVGHOBYFYGHX-OALUTQOASA-N 385.529 4.200 30 1 GIEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1[C@@H]2OC(=O)C[C@H]1[C@H](OC(C)=O)O2 140457193 MKSDRGRCSXORMJ-VEQFKGJGSA-N 376.493 4.210 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)C)c(C#N)c2)N1 587752709 FIONEHNXQLPLAI-NSPYISDASA-N 388.284 4.149 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC3=CC(=O)CC[C@@]32C)N1 587818711 SMTKGCZEZRBEOA-KQPNJSLMSA-N 378.285 4.407 30 1 GIEF COC(=O)c1c(Br)cccc1C#Cc1cc(Cl)ccc1OC 587899733 GHXJCQKYWXOWMG-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 2356390069 PHJRUQKEJPSVIY-JZWVFAODSA-N 390.520 4.407 30 1 GIEF C=N[C@@H]1[C@H]2[C@@H]([C@]3(C)CC[C@H](C(C)(C)N=C)O3)CC[C@@](C)(N=C)[C@H]2CC[C@]1(C)O 2356432296 WYVCWZIECDNJPV-UBVIZFPZSA-N 389.584 4.119 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403528 WGXIPTXZHSOQQB-MBKTURHJSA-N 386.580 4.112 30 1 GIEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@@H](C(=O)NO)c1ccccc1 95556180 UFCVJYSREUYUDT-DKUDOZJNSA-N 396.446 4.369 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(O)c1Br 103222196 YKRLMSUVERGBDR-BQYQJAHWSA-N 381.197 4.207 30 1 GIEF Cc1cc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2C#N)c(C)n1CC(F)(F)F 587650379 UCXNQIGOUHTFQK-UHFFFAOYSA-N 395.406 4.091 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793399 DWUGVRGUPNYTLX-SRBZOADZSA-N 384.289 4.093 30 1 GIEF COc1cccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587804828 CAPOCTZFHCFNCD-SGJUXQJHSA-N 392.268 4.155 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cnco2)c1 587882263 RTARXCLSPSCBRE-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)nnc2Cl)c(F)c1 587916471 MQLNYXRDSPNPQZ-UHFFFAOYSA-N 376.218 4.430 30 1 GIEF N#Cc1cccc(OC(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 1857546267 GGOCZXPIHGKPPC-UHFFFAOYSA-N 395.462 4.445 30 1 GIEF CC(=O)OCC=C1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 1857622932 NLUGGDMYWGAERB-OCHPRFIVSA-N 386.532 4.225 30 1 GIEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN[C@H]3CCCc4ccccc43)[C@@H]2CC1 40933455 OTSLSFDVFOREOH-YEJXNIGUSA-N 395.543 4.489 30 1 GIEF N#CCCN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)C[C@H]1CCCO1 72186222 KUBPYZXOPQGABK-QGZVFWFLSA-N 395.381 4.135 30 1 GIEF N#Cc1ccc(-c2nc(NCC3CCCCC3)ncc2C(=O)N2CCCC2)cc1 82158565 WMMPTDRRRKPTBN-UHFFFAOYSA-N 389.503 4.243 30 1 GIEF Cc1cc(C)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1 95586558 UYAJMVJVPHCOJN-UHFFFAOYSA-N 380.451 4.307 30 1 GIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587230738 MDSNHRIPWKZEBT-UHFFFAOYSA-N 385.818 4.029 30 1 GIEF N#CC1(c2ccccc2)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587568376 CBFKBADBOYJOIS-XOYNAWAESA-N 383.403 4.348 30 1 GIEF Cc1ccc([C@H](C=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587821884 YKIQLGLZUHHGGN-XFHNUULXSA-N 376.269 4.455 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)CCC2 587884342 JFBPUENSIYBCNG-UHFFFAOYSA-N 386.278 4.223 30 1 GIEF COc1cc(CCN=Cc2cc(Cl)cc(Cl)c2O)c([N+](=O)[O-])cc1OC 1857626367 VJQXOISOAAINCC-UHFFFAOYSA-N 399.230 4.286 30 1 GIEF COc1ccccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566671 ACUAGIXFMRVLCD-NZQKXSOJSA-N 387.391 4.172 30 1 GIEF COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1cccc(Br)c1)[C@@H](C2)C3=O 587420057 WAGJIHRMDRPUGQ-FTRWYGJKSA-N 398.256 4.271 30 1 GIEF N#CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556121 IVRDIVZWLSOSSQ-DENIHFKCSA-N 393.345 4.441 30 1 GIEF N#Cc1cccc2nc(CCn3nc(C(F)(F)F)c(Cl)c3C3CC3)[nH]c12 587116660 KQZAACYZQQRPTD-UHFFFAOYSA-N 379.773 4.423 30 1 GIEF COc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878376 ACKTZLOMYPPZJR-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF CC(C)COc1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cc1Br 587250063 RTYVUTSIVWNHSR-UHFFFAOYSA-N 385.265 4.481 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC=C2C(=O)Cn1ccnc1 1772617300 HRYPMPRRKAAWEQ-IGJOJHROSA-N 380.532 4.312 30 1 GIEF Fc1ccc(C#Cc2nc(NCc3cccc(Cl)c3)c3ncnc-3[nH]2)cc1F 1772598074 RDQATEGLIWXWAG-UHFFFAOYSA-N 395.800 4.248 30 1 GIEF CCOC(=O)c1c(C)oc2c1c(/C=N/C[C@H]1CCCO1)c(O)c1ccccc12 13837648 QLBYRCZIIIFQSB-CHOFVFFHSA-N 381.428 4.375 30 1 GIEF N#Cc1ccccc1[C@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242382 SMPANMCXFZXSLU-UNMWCPOESA-N 378.428 4.167 30 1 GIEF C=C(C)[C@H]1Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c23)O1 58591788 SEGCUVJLNASWOR-MRXNPFEDSA-N 394.423 4.451 30 1 GIEF biogenic,in-vivo COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC2CC2)N[C@@H]1c1ccccc1 66129663 ZHRJSGYSJZWNKZ-JOCHJYFZSA-N 389.499 4.046 30 1 GIEF Cc1ccc(/C(=N/O)N[C@H]2C[C@H](C)CC(C)(C)C2)c(OCc2ccccn2)n1 72185804 VDVAGAYYBNQXPL-YJBOKZPZSA-N 382.508 4.304 30 1 GIEF CCCCCCCCCCCCC#Cc1cn([C@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O 95574371 MIGMCVCWUIUFDA-LEWJYISDSA-N 386.536 4.061 30 1 GIEF N#Cc1ccc([C@@H]2NN=C[C@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)cc1 105525280 FXGGGUCPVLDNJM-QPTUXGOLSA-N 379.419 4.191 30 1 GIEF O=C1C=C(Br)C(=O)c2oc(-c3cc4c5c(cccc5n3)CC4)cc21 587208826 BQBPARZCGZFUKU-UHFFFAOYSA-N 380.197 4.251 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cc(C#N)cn12 587912537 RKIDFCNDOCWCQK-UHFFFAOYSA-N 386.636 4.030 30 1 GIEF COC(=O)c1sc(=N)[nH]c1-c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587921282 ZEDXUJXRUXLSSN-UHFFFAOYSA-N 398.871 4.071 30 1 GIEF CCOc1ccc(C(=O)NO)cc1NC(=O)c1ccc(-c2ccccc2)cc1 653848662 CWISRDFYKNBKMA-UHFFFAOYSA-N 376.412 4.124 30 1 GIEF CN(C)C1(c2ccccc2)CCC2(CCN(C(=O)CC3(C#N)CCC3)C2)CC1 1857598424 BZYMYXQZRRHYCR-UHFFFAOYSA-N 379.548 4.320 30 1 GIEF CC[C@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 2356631704 LJUJZTYMRBJWDZ-HNNXBMFYSA-N 395.455 4.451 30 1 GIEF Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 7992596 KGRHYZRZPIYURN-BHAKDVEZSA-N 376.496 4.408 30 1 GIEF Cc1ccc(/C(=N/O)NC[C@H]2CCCO2)c(Oc2cc(Cl)ccc2Cl)n1 72182682 QCTZRSKGPYUONH-CYBMUJFWSA-N 396.274 4.394 30 1 GIEF COc1ccc(/C=C/C(=O)c2ccccc2)cc1S(=O)(=O)Nc1ccccc1 40915816 AWPZIWONTLDFNX-WYMLVPIESA-N 393.464 4.392 30 1 GIEF O=C[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331402 JJXIJRUHGGKZBT-IFMALSPDSA-N 398.336 4.263 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=C2C[C@@H](CC#N)O3)N1 587729399 CPGUIARQUHILQA-MJCKAROISA-N 391.284 4.458 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)OC[C@H](O)CO 205528265 VBKSFYCGSRJRKA-QCGWOPGZSA-N 378.553 4.408 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857599483 IVUDIWYRPBANNV-ICSRJNTNSA-N 385.822 4.245 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](CCc3ccccc3)C2)c1 29395622 ATESZFLERLQBNT-OAQYLSRUSA-N 390.531 4.415 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)n[nH]c2c1 587885917 WWNJFBKNKILNCU-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(OC[C@H](N)N=O)ccc2ccccc12 587911336 PORUXNIHFORWHP-OAQYLSRUSA-N 380.831 4.332 30 1 GIEF C=CCC=CCc1csc(C(C)(C)[C@H](O)CC=CC(=C)CNC(=O)OC)n1 2356795255 LTIXXTKNVXGWMX-GOSISDBHSA-N 390.549 4.315 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403522 WGXIPTXZHSOQQB-YCSQAVAASA-N 386.580 4.112 30 1 GIEF CC(C)=CCC/C(C)=C/[C@H]1OC(=O)C[C@]12C[C@H](OC(=O)C1CCC1)C=CC2=O 28566796 SRNCFCHGNBPWES-QGZBLNKDSA-N 386.488 4.222 30 1 GIEF O=C1C[C@@H](c2ccccc2)CC(O)=C1Sc1nc(O)cc(C(F)(F)F)n1 299831507 JHBHIQFPFBQGFV-JTQLQIEISA-N 382.363 4.209 30 1 GIEF N#Cc1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587171789 WBXHCIGHAKHKTG-UHFFFAOYSA-N 392.415 4.041 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(OCC#N)cc2)N1 587732460 LQSCNOPAGXISIM-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1nccc2ccccc12 587877032 SFQMIWQUBUHYMM-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF CC1=C2NC[C@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]34)[C@@]2(C)CCC1=O 26396769 WKVCWVDKNDNMPA-SDBRIVHGSA-N 386.580 4.206 30 1 GIEF C=CC[C@@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]12 26499641 WQIKUCFGGDPBEB-ACRUOGEOSA-N 384.520 4.381 30 1 GIEF CCCCCCCC/C=C\CCCCCCCCNC[C@H]1NC[C@H](O)[C@@H]1O 149878090 QFSJXOPSMHWILQ-ZYQXXESGSA-N 382.633 4.307 30 1 GIEF FC(F)(F)c1cnc2[nH]c(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)nc2c1 587120203 CFKKULPLCKIEES-UHFFFAOYSA-N 389.181 4.404 30 1 GIEF Cc1ccccc1[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350284 DMKCJHDUCZLVGA-JTHBVZDNSA-N 376.383 4.293 30 1 GIEF C[C@@]1(c2ccc(OCC#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568648 CNXGVRHMXYULLO-OFNKIYASSA-N 387.391 4.172 30 1 GIEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)F 587645381 SUQXNUYRHPENBB-UHFFFAOYSA-N 376.159 4.475 30 1 GIEF CC(=O)O[C@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)CC(=O)C=C3[C@]12C 2356437401 RACYWTTYSJTPOV-LUVHMPGZSA-N 384.516 4.431 30 1 GIEF C=CCn1c(=S)sc2c(Sc3nnc(-c4ccco4)o3)ncnc21 4335079 MLYRUIMTZMFMBU-UHFFFAOYSA-N 375.460 4.202 30 1 GIEF C=CCN(C(=S)c1c(O)c2cc(Cl)ccc2n(C)c1=O)c1ccccc1 101252506 NAVUJEGBSBPLJZ-UHFFFAOYSA-N 384.888 4.266 30 1 GIEF N#Cc1ccc(Cn2ccnc2)cc1[S@](=O)c1ccc(Cl)cc1Cl 28256503 CCUIQJNXNTVBTI-DEOSSOPVSA-N 376.268 4.277 30 1 GIEF C[C@@H](Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1 113412075 LJYZCTIIGBOAPQ-SFHVURJKSA-N 397.478 4.126 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@H](O)C2=CO1 2356567362 QJDKAFMLUWHXPD-FYYLOGMGSA-N 384.472 4.203 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(Br)n2)c1 38446525 XKKMTVRCKPHPMH-MRXNPFEDSA-N 386.293 4.281 30 1 GIEF C=C(C)[C@@H]1Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2OC)O1 15257317 HTXILQWAWXIRPW-INIZCTEOSA-N 378.380 4.077 30 1 GIEF biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@](C)(O)c4ccccc4)[C@H]3C[C@@H]12 82051369 ZZDYKMFBSRRGAE-SPPTZYQBSA-N 397.559 4.140 30 1 GIEF CN(CCON=C(c1ccccc1)c1ccccc1)[C@H]1CCCC[C@H]1C(=O)O 299854813 AKGGWOQZVBITBQ-RTWAWAEBSA-N 380.488 4.031 30 1 GIEF C#CCOc1ccc([C@@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587476284 ANKBZIBJIGJYAT-NRFANRHFSA-N 380.440 4.462 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@@H](C)c2nnc(S)n2C)cc1 587918695 FQNPKDRDNYDIEW-ZDUSSCGKSA-N 399.903 4.306 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3cccc(I)c3[nH]2)cc1 587965158 HQDMNMSGLGAERF-MDZDMXLPSA-N 388.208 4.372 30 1 GIEF O=S(=O)(O)c1cc(O)c(/N=C/c2c(O)ccc3ccccc23)c2ccccc12 13864585 DONNZBSCDYKMLS-WSDLNYQXSA-N 393.420 4.402 30 1 GIEF N#Cc1ccc2ncn(C[C@H]3CCC[C@]4(C3)CN(c3ccccc3)C(=O)O4)c2c1 1857593058 LNQPUXDFDHCKRY-MBSDFSHPSA-N 386.455 4.494 30 1 GIEF CCOC(=O)c1c(C)oc2c1c(/C=N/C[C@@H]1CCCO1)c(O)c1ccccc12 13837645 QLBYRCZIIIFQSB-XMTZNVEYSA-N 381.428 4.375 30 1 GIEF N=C(N)c1ccc(/C=C2/CCCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1 38141176 SCZBXBBBMCBNSK-SIBCGJTDSA-N 386.499 4.255 30 1 GIEF Cc1ccc(Oc2nc(C)ccc2/C(=N/O)NCCN2CCCCC2)c(C)c1 72182128 RKNHDCPNYFHZCK-UHFFFAOYSA-N 382.508 4.010 30 1 GIEF COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccc(C#N)cc3)cc2)c1 100101493 ODYCVCKHWUUBBX-OOSCYNTBSA-N 395.506 4.174 30 1 GIEF C/C(=N\N=C\c1ccccc1)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 103293864 KLNZNWNOCIDHBF-XZVFWACVSA-N 385.423 4.480 30 1 GIEF C=CCOc1c(CC=C)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 169307291 LXABRVCQLSZPSR-LJQANCHMSA-N 375.468 4.461 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C(=O)O)[C@@H]1CC(=O)c1ccoc1 169640335 VZIHDWNPKBLDMB-JLBAHBRCSA-N 388.460 4.258 30 1 GIEF CC(=O)N[C@@H](Cc1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1)c1ccc(C)cc1 587207367 RSISSXGFMUGIHJ-INIZCTEOSA-N 386.377 4.182 30 1 GIEF CCN(CCC#N)c1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)c1 587427778 FUKPIVXJWUDEOC-XXBNENTESA-N 376.456 4.232 30 1 GIEF COc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880201 SYWDMTGHSSSKPG-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(C)=O)[C@@H]1OC(=O)C(C)=CC 2356594375 SBLLMPJXUCYHMU-UNRQQWAHSA-N 376.493 4.014 30 1 GIEF C=C(C)COC1=CC(=O)/C(=C2\NC=NC=C2c2ccc(Br)cc2)C=C1 104004071 HSVNEWWBGSMXDO-JZJYNLBNSA-N 397.272 4.291 30 3 GIEF O=C(Nc1ccccc1[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574344 XPGYXFLYPJZFTJ-UHFFFAOYSA-N 384.154 4.207 30 1 GIEF biogenic CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/[C@H]1CCc3ccccc31)C2 82083519 DLULYLDAPYYZQH-BEFAXECRSA-N 392.503 4.138 30 1 GIEF CCOC(=O)C(=O)CC(=O)/C=C/c1cn(-c2ccc(Cl)cc2)c2ccccc12 101704854 NXSKXTCNTGKZTI-KPKJPENVSA-N 395.842 4.389 30 1 GIEF COc1cccc(-n2c(N/N=C\c3ccc(C)cc3)nc3ccccc3c2=O)c1 103296872 VQVLOTZESNLGQX-IWIPYMOSSA-N 384.439 4.149 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(\C)CC[C@@H]2OC(C)=O 169292868 FYHZAJMWZNMCLN-UXLCETOLSA-N 376.493 4.014 30 1 GIEF O=C1C(O)=C([C@H](NCc2ccccc2)c2ccccc2O)C(=O)c2ccccc21 653873011 SXDWAISNZRQGAJ-OAQYLSRUSA-N 385.419 4.114 30 1 GIEF O=C1C=CC(=O)c2c1ccc1c2c(=O)oc2cc(OCc3ccccc3)ccc21 1772650322 BZTJRVCNFPFWRS-UHFFFAOYSA-N 382.371 4.460 30 1 GIEF C=C1C[C@]23C[C@@]1(O)CC[C@@H]2c1cccc(C)c1[C@@H]3Cn1cc(-c2ccccn2)nn1 1857642456 FCVIDBXRCZUCBH-PXTBKIQTSA-N 398.510 4.391 30 1 GIEF COC(=O)C1=CCC[C@@]2(C)O[C@@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356522669 OQZOTIXASJTXOV-DENIHFKCSA-N 376.493 4.279 30 1 GIEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2CCc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356759949 MGMLAUOOTBJKRK-XQBPLPMBSA-N 392.451 4.257 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@@H]3O 2356788658 CFURGHSMIFHOMJ-IWPQITNESA-N 390.520 4.095 30 1 GIEF N#Cc1ncc(-n2c(=O)n(Cc3ccccc3)c3ccccc32)cc1C(F)(F)F 84618758 JIMBHZSKGCTXIP-UHFFFAOYSA-N 394.356 4.126 30 1 GIEF NC(N)=NCCCOc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1 42919895 VCVJDVAAONWARD-UHFFFAOYSA-N 390.487 4.133 30 1 GIEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95896212 NGEJRVOWBBAFCN-VABKMULXSA-N 393.531 4.339 30 1 GIEF CCC(C)(C)[C@]1(c2ccccc2C#N)NCCc2ccc(C(=O)N(C)C)cc21 962927540 RSTAJFNJYQOLIY-XMMPIXPASA-N 375.516 4.086 30 1 GIEF C[C@@]1(c2ccc(OC[C@@H]3CO3)cc2)c2ccsc2CCN1Cc1ccco1 962711034 SNHVUOBEUQYSHV-DENIHFKCSA-N 381.497 4.441 30 1 GIEF C=CC[C@H]1C[C@]2([C@H](C)Cc3c(F)cc(OC)c(F)c3F)OCOC2=CC1=O 1857554439 NCWXWMXFMRPVLH-XAAFQQQXSA-N 382.378 4.083 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CCNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26396262 JGGMMVXRXBIZQV-MBKTURHJSA-N 386.580 4.160 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](CCc3ccccc3)C2)c1 29395619 ATESZFLERLQBNT-NRFANRHFSA-N 390.531 4.415 30 1 GIEF COc1cc2c(c(O)c1C(=O)/C=C/c1ccc3c(c1)OCO3)C=CC(C)(C)O2 34727272 RJYLDTKZVYKSBL-GQCTYLIASA-N 380.396 4.210 30 1 GIEF C=C(CN(C)C)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587190592 LJVDUSJLDHIXSZ-UHFFFAOYSA-N 388.393 4.409 30 1 GIEF CCCOc1ccc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879909 KHKVFTJTSOMVLB-UHFFFAOYSA-N 391.298 4.075 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O 61942289 WMGWWFHPPNGBBT-ACXOONDBSA-N 376.493 4.014 30 3 GIEF COc1cc(OCc2ccncc2)c(/C(N)=N\c2ccccc2Cl)cc1OC 40764185 FVJUWEBFRMIDFU-UHFFFAOYSA-N 397.862 4.368 30 1 GIEF N#Cc1ccc2c(C(=O)c3cc4n(n3)C(C(F)F)=CC(=C3CC3)N4)coc2c1 587277718 DLCHGTFWUDAFLC-UHFFFAOYSA-N 378.338 4.311 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1Cl 587878540 JNUDKOHVVPLBJF-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF CCOC(=O)N1CCN(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CC1 587907826 QJVZHRSVVLYADD-UHFFFAOYSA-N 398.890 4.027 30 1 GIEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@H]2c2ccc(F)cc2)c2ccccc21 1857597544 YYDVNVCYIQJYFE-QFIPXVFZSA-N 391.423 4.374 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27204754 FNCHMGDHRYLUEU-YVRDLUAPSA-N 389.543 4.051 30 1 GIEF N=C(N)c1ccc(/C=C2\CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 100607376 SCZBXBBBMCBNSK-OZNQKUEASA-N 386.499 4.255 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC[C@H](OC(C)=O)[C@H]2C(=O)[C@@H]1OC(=O)/C(C)=C/C 238772631 QGZZRVPGESJJMW-SXUPJHHNSA-N 376.493 4.014 30 1 GIEF COc1ccc2c(c1)OC/C(=C\c1ccc(OCCCN3CCCC3)cc1)C2=O 299854247 WPXRTRPXDOKMTC-XDJHFCHBSA-N 393.483 4.219 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(C)cc2)nc1[N+](=O)[O-] 587908733 ATFTWLMUKUVBSY-UHFFFAOYSA-N 381.819 4.210 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(I)c1F 587918079 ZZMGAHROJQJZLH-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF C=C[C@@H]1O[C@]1(C)C[C@@H](C)C(C)=CC=C(C)C=C(OC)C(=CC(=O)OC)OC 2356633399 XIKGETOZQXNXHV-PIPMEXSNSA-N 376.493 4.482 30 1 GIEF CC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@@H]1c1ccc(Br)cc1 199727361 LEPPIJJBRJAUOV-MRXNPFEDSA-N 381.339 4.199 30 3 GIEF O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2 103214879 JLRYTXOEHBALQB-GOSISDBHSA-N 389.363 4.233 30 1 GIEF CN(C)CCC[C@@]1(c2ccc(Br)cc2)OCc2cc(C#N)ccc21 103245818 SOYXTZZNZQFLGF-FQEVSTJZSA-N 385.305 4.436 30 1 GIEF in-vitro C[C@H](O)[C@@H](Nc1ccc(C#N)c(Cl)c1Cl)c1nnc(-c2ccccc2)o1 115973102 JRITWNZCLZXLKJ-MGPLVRAMSA-N 389.242 4.449 30 1 GIEF CCCCCCCCc1cnnn1C[C@H]1O[C@H](OCCC(C)C)C=CC1=O 169353720 YNRFWCFYAQGXNC-RTWAWAEBSA-N 377.529 4.094 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc([C@@H]2CCCN2)n1 587903334 ZVRRPERYGYEDTK-SFHVURJKSA-N 379.847 4.223 30 1 GIEF O=C1C=CN(Cc2cccc(Cl)c2)C(=O)[C@@H]1Cc1c(F)cccc1Cl 957634037 UHMXZKHXIZTQPI-OAHLLOKOSA-N 378.230 4.416 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857599485 IVUDIWYRPBANNV-UYAOXDASSA-N 385.822 4.245 30 1 GIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356484263 ORHFVOVQFQAECH-MXKPZRPRSA-N 378.509 4.110 30 1 GIEF N#CCSc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1 2974111 ODOKSMLEXKTXEG-UHFFFAOYSA-N 390.512 4.051 30 3 GIEF CCCCOc1cc(O)c2c(c1)OC(C)(C)CC2=NCCCC(OC)OC 2356284302 VUJMWXIKLZQWEO-UHFFFAOYSA-N 379.497 4.320 30 1 GIEF CC1=C(OCCCCCCCCCCN2CCN(C)CC2)[C@H](C)SC1=O 28137963 FQKDRZDEPUNZAC-IBGZPJMESA-N 382.614 4.307 30 1 GIEF C/C(=N\OCCCCO/N=C(/CCC(=O)O)c1ccccc1)c1ccccc1 45338737 VYNRFQQHZVARSA-QZSBGCPTSA-N 382.460 4.493 30 1 GIEF CC1=C[C@]2(C)C(=CC1=O)[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 253638108 MLKZRKSYSJALJV-BMZHKFDESA-N 378.512 4.472 30 1 GIEF N#CC[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567841 FKFBILMSLMKHOW-NFBKMPQASA-N 382.375 4.035 30 1 GIEF O=c1[nH]c(N/N=C\c2ccccc2)nc2nc3c(c(-c4ccccc4)c12)CCCC3 29059456 YCTNZXNLNIBETC-MYYYXRDXSA-N 395.466 4.310 30 1 GIEF 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]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 253680448 DAAHEUNMFJQIDX-CVUNEIEYSA-N 378.512 4.162 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822409 KFMAKHCIGMREKK-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cc(C)cn12 587911992 BCIPHDJUUGULSW-UHFFFAOYSA-N 375.653 4.467 30 1 GIEF Cn1cnc2cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cnc21 963196617 XPQHQSQXMNVCOL-PKTZIBPZSA-N 379.467 4.181 30 1 GIEF C=C(C)/C=C/CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328117 TWFNLAIVDCJHFZ-ZMBJWTFHSA-N 396.439 4.194 30 1 GIEF C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@H](C)c2ccccc2)CCCCC1 28953301 XLABTKRRFXJPNS-LJQANCHMSA-N 391.515 4.290 30 1 GIEF Cc1ccc(O[C@H]2[C@H](/C=C/C#Cc3ccc(C(C)(C)C)cc3)OC[C@H]2O)cc1 36384626 KGRHYZRZPIYURN-OCVMGQAWSA-N 376.496 4.408 30 1 GIEF Cc1ccc(/C(=N/O)N(C)C2CCN(C)CC2)c(Oc2cccc(C(C)C)c2)n1 72101316 XRNWVQXQDBKEAQ-LVWGJNHUSA-N 396.535 4.468 30 1 GIEF C=CCO[C@@H]1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F 103208653 CKWHNDPTTWRRCM-QGZVFWFLSA-N 382.229 4.040 30 1 GIEF CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(O)cc2)/C1=C(/O)OCCOC(C)C 104004754 WGZHQSOQBWFFLW-VZFXBBDVSA-N 385.460 4.169 30 1 GIEF O=C1Nc2ccccc2[C@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12 169724606 WQHPTVGEVCPGHE-YXUUZYBBSA-N 378.863 4.497 30 1 GIEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)/C=N\OC[C@@H](O)COCc1ccco1 195390882 BGSGDWJKMVQQEV-ZJYDSVHNSA-N 389.492 4.037 30 1 GIEF O=C(O)c1cc(F)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586911202 WMMZTHGKQZGQPJ-IBGZPJMESA-N 388.439 4.050 30 1 GIEF C[C@@]1(c2ccc(C#N)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558188 RBTDDMMJZUQQDV-UGKGYDQZSA-N 375.355 4.280 30 1 GIEF CCOC(=O)c1cnn(-c2ccc(C)cc2)c1C#Cc1cc(Cl)ccc1OC 587911474 ISOHCRSQXONIEM-UHFFFAOYSA-N 394.858 4.419 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 2356416033 FYHZAJMWZNMCLN-XWUOBKMESA-N 376.493 4.014 30 1 GIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@H]12 2356534274 ITJGGQBNZBMBLH-ISMARYCFSA-N 392.536 4.149 30 1 GIEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@@]2(C)CC[C@@H](C)CCOC(C)=O 2356579320 XZRDVUUQUAFZBX-VVDIAGNJSA-N 392.536 4.487 30 1 GIEF O=C(NCc1nc2c(F)c(F)c(F)c(F)c2[nH]1)c1cccc(C(F)(F)F)c1 587110794 BZIVNJIIPMHOHD-UHFFFAOYSA-N 391.246 4.068 30 1 GIEF CCCc1c(O)ccc2c1O[C@@]1(CCCc3nc(S)c(C#N)cc31)CC2=O 587493585 SLLYSWPQBJWNSS-NRFANRHFSA-N 380.469 4.097 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCCO2 587884829 SJDSRNHAWBKUMA-UHFFFAOYSA-N 388.294 4.419 30 1 GIEF N#Cc1ccc2oc([C@]3(c4ccccc4)NCCc4c(C(=O)O)cccc43)cc2c1 963136101 YACJZUKRTKKUJX-RUZDIDTESA-N 394.430 4.440 30 1 GIEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1csc(=N)[nH]1 1857622564 OLFQKPLZTHOKAV-CMHABIBWSA-N 386.561 4.142 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1[C@H](O)C(=C)N[C@@H]1O 2356696919 ZSSGNSMUVLNPGE-FYYLOGMGSA-N 378.516 4.320 30 1 GIEF C[C@H](Cc1c[nH]cn1)/N=C(\c1ccccc1)c1ccc(Br)cc1O 27406245 KRLDOOREVNCJOO-AIKVESQPSA-N 384.277 4.346 30 1 GIEF CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CC[C@H](N(C)C)C1 53298505 VPHJKPQPNWZCAL-KRWDZBQOSA-N 375.520 4.151 30 1 GIEF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587787397 VHYWAVZSTQBNKK-ZIAGYGMSSA-N 396.244 4.141 30 1 GIEF CC(=O)/C=C\c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882079 KQHMRUSTYWLXME-FPLPWBNLSA-N 386.278 4.306 30 1 GIEF COc1ccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587886955 WXDSRMGMVJPZBI-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF Nc1cc(Cl)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892668 BWKXPCMUZABVFK-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(N(C(=O)OC(C)(C)C)C2CC2)nc1 587908522 ZGTDQMNVCNVKHJ-UHFFFAOYSA-N 399.878 4.442 30 1 GIEF C=CCc1ccc(OCCCc2cn(Cc3ccc(F)cc3)nn2)c(OC)c1 1857749370 JXFDNKIZSSBDAQ-UHFFFAOYSA-N 381.451 4.214 30 1 GIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@H](CCC2=CC[C@@H](c3ccoc3)OC2=O)C1(C)C 2356392474 CUEAZXOXMHQMMQ-YSIASYRMSA-N 386.444 4.077 30 1 GIEF C[C@](O)(COC(=O)c1ccccc1)c1cc2cc(C#N)c(C(F)(F)F)cc2[nH]1 34801507 IJVUMUNVTIDQHF-IBGZPJMESA-N 388.345 4.123 30 1 GIEF C=CCN(CC=C)c1cccc([C@]2(CCN(C)C)Cc3ccccc3C(=O)O2)c1 53229620 ZMWDHPRYLILSBJ-VWLOTQADSA-N 390.527 4.425 30 1 GIEF CC#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12 223684777 QMEZOMJGWHREJK-IBGZPJMESA-N 399.523 4.107 30 1 GIEF CC(=O)Oc1ccc2cc1-c1cc(ccc1OC(C)=O)CC(=O)/C=C/CCC2 238732316 OSDLBJWTUCBCLW-FNORWQNLSA-N 378.424 4.208 30 1 GIEF CC(=O)O[C@@H]1/C=C(\C)[C@H](OC(C)=O)C/C=C(/C)CC[C@@H]2[C@@H](/C=C/C1=O)C2(C)C 299844321 VRGIDOAPYHTMND-IMRTXENVSA-N 388.504 4.324 30 1 GIEF COCCOc1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587900106 HFHOLUMDKWNYKV-UHFFFAOYSA-N 396.226 4.335 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)c([N+](=O)[O-])c(Br)c1N 587900478 QPJXRLLVZHXUCZ-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1Cc1nc2cccnc2[nH]1 963199842 ZKBFOSYBASKSNH-FGZHOGPDSA-N 379.467 4.365 30 1 GIEF CCCCCCCC(=O)CC[C@H]1[C@H](CC=CCCCC(=O)O)[C@H](O)C[C@H]1O 2356709756 TVHAZVBUYQMHBC-UWHLTILDSA-N 382.541 4.255 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC[C@@H](O)CO 2356378074 VBKSFYCGSRJRKA-DZCCDHAISA-N 378.553 4.408 30 1 GIEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3 2356406157 OPFVUKGFDOGFHA-NHBJZUGNSA-N 386.532 4.044 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccccc3F)C2)c1 29394230 FIHBKUQPDFXYIG-IBGZPJMESA-N 394.494 4.164 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(I)cc2)s1 28826781 ACJDTBWTMDADRZ-VQHVLOKHSA-N 383.254 4.315 30 1 GIEF COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)C=Cc1ccccc1 2356664800 IVKGLRZLTNXWKF-UHFFFAOYSA-N 376.408 4.299 30 1 GIEF CCCN(CC1CC1)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066444 PNNXKGQXNCIHFA-OAHLLOKOSA-N 396.495 4.013 30 1 GIEF Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)F 587891923 IBSOIIIUXFSWMS-UHFFFAOYSA-N 399.224 4.009 30 1 GIEF Cc1cc(C)cc([C@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587815956 RQFBRXWNLJJLOM-DJJJIMSYSA-N 376.269 4.182 30 1 GIEF C[C@@]1(c2ccc(OCC#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568650 CNXGVRHMXYULLO-REWPJTCUSA-N 387.391 4.172 30 1 GIEF COc1ccc(/N=C2\NC[C@@H](Cc3ccc(Br)cc3)S2)cc1 974836 PEDWTSPDIWXPOU-MRXNPFEDSA-N 377.307 4.393 30 3 GIEF C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@H](c2ccc(Cl)c(O)c2)C1 27109481 UHMOYSQVGAZSCG-AWEZNQCLSA-N 380.271 4.286 30 1 GIEF COc1ccc(C(F)(F)F)cc1NC(=O)NC(C(F)(F)F)C(F)(F)F 68574895 BLEBBZYOGUSSIU-UHFFFAOYSA-N 384.198 4.329 30 1 GIEF biogenic C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OCC=C)c1 40429856 IQQSAZZOLPEYMC-SOFGYWHQSA-N 394.423 4.450 30 1 GIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)s1 95898035 IQRVCTXELZIWDH-HKBOAZHASA-N 393.487 4.368 30 1 GIEF C#C[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C 299856849 CHZJRGNDJLJLAW-QCPNHMKVSA-N 380.528 4.199 30 1 GIEF CCn1c(S)nnc1-c1cc(C#Cc2cc(Cl)ccc2OC)cs1 587919194 URXMHOCKMYXMBQ-UHFFFAOYSA-N 375.906 4.377 30 1 GIEF Cc1oc(N)c(C#N)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335358 LEEBEHRLVAUPJC-KNQAVFIVSA-N 392.386 4.161 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2ccc(C(=O)O)cc2)c1C 587902652 KDTCWTSYCJZBSO-UHFFFAOYSA-N 394.858 4.308 30 1 GIEF COc1ccc(CNc2ncc(C#Cc3cc(Cl)ccc3OC)cc2N)cc1 587908765 BHWQFSQFJWVWPA-UHFFFAOYSA-N 393.874 4.346 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)cc2)N1 587734172 TZBXYNPNULWJAN-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF C=CC[C@@H](C)[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963150317 DRIPGYHPXIWHOE-VOIUYBSRSA-N 394.515 4.412 30 1 GIEF C#Cc1ccsc1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176482 IKFSGHWYJFIGNE-UONOGXRCSA-N 385.794 4.090 30 1 GIEF CNC(=O)c1cc(Oc2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)ccn1 1772585646 GYPZTTXQPZBXMI-NYYWCZLTSA-N 376.387 4.269 30 1 GIEF C/C=C(\C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OC)NC1=O 13918788 IXNHWTWSLMIMNG-IWEGNEBKSA-N 385.548 4.431 30 1 GIEF CCCCCCCCc1ccc(CC[C@](N)(CO)CCCP(=O)(O)O)cc1 14163168 PQADYNLAFBSVRI-NRFANRHFSA-N 399.512 4.170 30 1 GIEF N#Cc1ccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nc1 49088472 DQMDJODITJLQNU-UHFFFAOYSA-N 383.879 4.089 30 1 GIEF C=CCN(CC=C)c1nc(NCc2ccco2)nc(Oc2ccc(OC)cc2)n1 82067013 QCIKPWKAHSNQMD-UHFFFAOYSA-N 393.447 4.056 30 1 GIEF C[C@@]12C(=CC(=O)C[C@@H]1C#N)[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 169313945 WERHCNOECYOTDI-JGJOVGBZSA-N 391.511 4.056 30 1 GIEF O=C[C@]1(c2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587501694 JPGDRXLAOURJSN-FQEVSTJZSA-N 385.257 4.388 30 1 GIEF N#Cc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894662 UNMGWBKAAAGOBN-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1OC(F)(F)F 587914473 GGFLGUFVYKBNGM-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF COc1ccc([C@H](O)[C@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587938557 XEDQDQRZOHOXQD-DYZYQPBXSA-N 386.249 4.043 30 1 GIEF CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)(O)O)NC 43834107 RBVLEEPZIWDRDU-OVMWUVNSSA-N 393.505 4.302 30 1 GIEF C=NC(C)(C)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(N=C)[C@H]3CC[C@](C)(N=C)[C@@H](O)[C@@H]32)O1 238762726 KIDCZDGCDOAZDY-XRYXDNEWSA-N 389.584 4.119 30 1 GIEF COc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587880392 YNXGNDUHPKZDTO-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF C=CCc1cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OC 587442560 QTEJHEHBAKUMJB-VGSWGCGISA-N 380.440 4.320 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3 32022330 GBAYHCBQSSWKTG-GPVMAXDSSA-N 390.520 4.073 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1NCCS2 587898988 QLIZAEAOQOFPQL-UHFFFAOYSA-N 391.323 4.221 30 1 GIEF N#Cc1ccc(/C=C/c2nc3cccc(F)c3c(=O)n2-c2cccc(O)c2)cc1 1857564776 HRAAIKRDMIKLEB-VAWYXSNFSA-N 383.382 4.272 30 1 GIEF CC(=O)O[C@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)[C@@]45O[C@@H]4CCC[C@]5(C)[C@H]3CC[C@]12C 1857773626 CLHUNRAUKQOIEH-AEVPJQPBSA-N 390.520 4.024 30 1 GIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(C(C)C)C(C)C 34987241 JAXYQFKHWPKXMM-ZRDIBKRKSA-N 386.540 4.016 30 1 GIEF CCCCCCCN(CC)CCCC(=O)c1ccc(NS(C)(=O)=O)cc1 43335186 VHSNLJBEWVTDTO-UHFFFAOYSA-N 382.570 4.313 30 1 GIEF CCC=C(C)C[C@H](C)C[C@H](C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O 2356437851 KGVANRZKBPUYPV-TXPKVOOTSA-N 385.504 4.223 30 1 GIEF O=C(/C=C/c1ccccc1)[C@@H]1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 2411901 MODRVRCYAPYIFZ-KPHXZQBASA-N 381.431 4.242 30 1 GIEF Cc1c(-c2ccccc2)c(N2CC[C@H](N(C)C)C2)n2c(nc3ccccc32)c1C#N 3817182 GBFXFTNXIIOARQ-IBGZPJMESA-N 395.510 4.475 30 1 GIEF CN(/C(=N\O)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1)C1CCCCC1 72182873 IXCQUABBMZKYLW-LVWGJNHUSA-N 391.475 4.460 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccc(OC)c4)[C@@H]3C[C@H]12 103203043 HAYDLFCUSAEJCC-JOENRTBJSA-N 384.472 4.165 30 1 GIEF C#Cc1cccc(-c2nc3c(Br)cnc(Br)c3[nH]2)c1 586880383 OYBNWEWJPGAWRD-UHFFFAOYSA-N 377.039 4.131 30 1 GIEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cc(F)ccc12 587634821 FRQFUHQXYNXKIL-SFHVURJKSA-N 388.483 4.184 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COc3cc(C#N)ccc32)N1 587740285 JCGLWCJGVXUEAM-NSPYISDASA-N 385.236 4.144 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2ncccc12 587895184 DMAZUCCJZKPWBR-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1ccc(I)c(C#Cc2cc(Cl)ccc2OC)c1 587917700 QGTBNNHJSINXOJ-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF C=CCOc1ccc(/C=C/C(=O)OCCc2ccccc2O)cc1OCC=C 1857591815 QTIXRJMPCXRUBS-ZRDIBKRKSA-N 380.440 4.321 30 1 GIEF C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Cl)cc3)N2C1=O 1626649 VLCLINDDXGXGCB-BMLIUANNSA-N 380.856 4.322 30 1 GIEF N#Cc1cccc(NC(=O)NCCC[C@@H]2C[C@H](Cc3ccccc3)CCN2)c1 3976511 FFTNCZSASXDDKK-PZJWPPBQSA-N 376.504 4.071 30 1 GIEF CN1[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2 28825443 XUDSWTHYTNINGG-UFRUDQCGSA-N 381.501 4.388 30 1 GIEF C=CCN1C[C@@H]2[C@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1 40954246 IMNBWSFURFCFMF-ICDZXHCJSA-N 392.543 4.115 30 1 GIEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)c([N+]2=CC3=CC=NC3=C2)c1 85596506 ZJVQTXPRWJYDMZ-UHFFFAOYSA-O 393.463 4.103 30 1 GIEF biogenic,in-vitro CCCc1c(O)ccc2c1O[C@](CC#N)(c1[nH]c(C)c(C(C)=O)c1C)CC2=O 587487127 VHKXUBQFKKKKEK-QFIPXVFZSA-N 380.444 4.267 30 1 GIEF C=C1CC([C@]2(CCCOC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587596886 PPOCEIUDFJJGRE-OFNKIYASSA-N 380.440 4.485 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1cccc(Br)c1)O2 587378153 SBNNOBZCVNATSD-KXBFYZLASA-N 385.261 4.371 30 1 GIEF Cc1cccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817606 CXBIZGLRTUXKKZ-YFROIQMUSA-N 376.269 4.455 30 1 GIEF Cc1cc(C#Cc2nc3ccc(-c4ccc(N)c(N)c4)cc3[nH]2)ccc1[N+](=O)[O-] 587262102 MWNJWAQNTFJLDK-UHFFFAOYSA-N 383.411 4.011 30 1 GIEF COC(=O)c1ccc(Oc2ccc3nc(-c4cc(O)cc(C#N)c4)[nH]c3c2)cc1 587190435 IZVRXSORRCYWOL-UHFFFAOYSA-N 385.379 4.386 30 1 GIEF C[C@@H]1CCCc2sc(-n3cccc3)c(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c21 587030879 MBHUGWKZQWOEIX-LLVKDONJSA-N 385.456 4.055 30 1 GIEF CC(=O)C1=CC[C@@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)C1 72104262 UKYJPMZAMNAESY-FQEVSTJZSA-N 389.904 4.300 30 3 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)C[C@](C)(O)c4ccccc4)[C@H]3C[C@H]12 82051371 ZZDYKMFBSRRGAE-IRXCLELFSA-N 397.559 4.140 30 1 GIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2ccccc2)[C@@H]1CO 95871898 AIZPYVCQNKGCLX-SMIHKQSGSA-N 382.463 4.155 30 1 GIEF C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 169728003 STQVIMLEHJYATM-IFMALSPDSA-N 381.451 4.362 30 1 GIEF CC(=O)OC/C=C(\C)CC[C@@H]1O[C@@]1(CO)CCC[C@H](C)C(=O)/C=C(\C)C(C)C 523042406 PKKRYMVSMVOUNK-CIPQLMAPSA-N 394.552 4.384 30 1 GIEF biogenic N#Cc1cc2nc(/C=C/c3cccc(I)c3)[nH]c2cc1C#N 587183630 FPEUTURXMDCWJY-SNAWJCMRSA-N 396.191 4.081 30 1 GIEF COc1cccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587811849 XLURBRKBXMPIMP-XNPNBVRTSA-N 392.268 4.155 30 1 GIEF C=CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1OC 962623900 CPDQEHOCSLHOCT-CMJOXMDJSA-N 383.488 4.243 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@@]2(C)CCC(C)=CC(=O)OC 2356429159 MNVUZMNFPKHROO-DCUARWEVSA-N 392.536 4.197 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C=C(C)C)[C@@H]1OC(C)=O 2356441577 XFGXVQDLQPBOBU-PJURROJDSA-N 376.493 4.014 30 1 GIEF CO[C@H]1C[C@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O 2356617150 SNQNGOWFRZYHQG-OALUTQOASA-N 392.492 4.021 30 1 GIEF CC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C#N)c1=O 1608281 PNZLIHAMJUZWIQ-UHFFFAOYSA-N 398.249 4.345 30 1 GIEF N#Cc1c[nH]c(C(=O)Nc2ccc(-c3ccc(N)nc3)cc2C2=CCCCC2)n1 53312716 WIJZTEXAANZDIG-UHFFFAOYSA-N 384.443 4.135 30 1 GIEF COc1ccc(/C(=N/C(=S)NCc2cccnc2)Nc2ccccc2)cc1 84634706 CIMFAYVNSIGZNH-UHFFFAOYSA-N 376.485 4.024 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(COC(=O)/C=C\c4ccccc4)[C@H]3C[C@H]12 238734367 KBEBDLGENWRHCO-IHMYZXRWSA-N 378.468 4.477 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)o1 587912286 KJOCWYWXPPJQSR-UHFFFAOYSA-N 395.798 4.292 30 1 GIEF C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC=C)[C@H]1/C=C/c1ccccc1 169690445 CNOBKWQGFCANAB-OKLSWEBGSA-N 379.456 4.139 30 1 GIEF CCc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12 3949078 FRVZOZPYRXEOAD-UHFFFAOYSA-N 381.863 4.435 30 1 GIEF Cc1cccc(Oc2sc(C(=O)c3ccc([N+](=O)[O-])cc3)c(N)c2C#N)c1 13556997 QFPBCZJCGAINPD-UHFFFAOYSA-N 379.397 4.442 30 1 GIEF CS(=O)(=O)c1ccc(C(=O)/C(=C/c2ccc(O)cc2)c2ccccc2)cc1 64564740 HEUSNEARDHIKKU-RCCKNPSSSA-N 378.449 4.219 30 1 GIEF N#C[C@H](c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1 95602205 UKIIXTLIQOAEQS-MRXNPFEDSA-N 379.345 4.466 30 1 GIEF N#Cc1ccc(-c2cccn3nc(Nc4ccc(C5CCNCC5)cc4)nc23)cc1 96169858 KCYMZNBKXROIAW-UHFFFAOYSA-N 394.482 4.479 30 1 GIEF C=CCOc1ccc(-c2nc3ccc(C4=NNC(=O)C[C@@H]4CC)cc3o2)cc1 139403025 MWLZTWIDULSFTC-AWEZNQCLSA-N 375.428 4.310 30 1 GIEF C=C1C[C@]2(C)C(=CC1=O)[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 253689612 QLIIJFHJYJNOPO-ZXCBJEJRSA-N 378.512 4.472 30 1 GIEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4ccccn4)ccc3c2)cc1 584630242 UDSAWVQZDNTGSI-UHFFFAOYSA-N 380.407 4.224 30 1 GIEF N#Cc1ncc(-c2nc3cc(Br)c(Br)cc3[nH]2)s1 587021789 QWNVQSCEUXURID-UHFFFAOYSA-N 384.056 4.083 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796370 JYVRYVNLGFRJSJ-AEDCBLDQSA-N 384.289 4.093 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@@H]2CCCN2)c1 587881847 DUZLJCVDLKJSMI-FQEVSTJZSA-N 387.310 4.128 30 1 GIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)s1 587895320 CMBTUCZSXZTPPB-UHFFFAOYSA-N 386.687 4.231 30 1 GIEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2356699653 CSDAKHXEYAPDJI-RTWAWAEBSA-N 391.552 4.470 30 1 GIEF CC(C)c1ccc(-c2cc(-c3cccs3)n(COCCO)c(=O)c2C#N)cc1 103267962 MDHSOBGSAWLTDG-UHFFFAOYSA-N 394.496 4.205 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)[C@H](CC(C)=CC(=O)O)OC(C)=O 2356543905 VTPJBCUNWKVPKU-SMOLCWMZSA-N 378.509 4.109 30 1 GIEF C/C(=N\Nc1nc2ccccc2s1)c1ccc(-c2cccc(C(N)=O)c2)o1 96272570 ACVQZWNIRVRPOB-FSJBWODESA-N 376.441 4.491 30 1 GIEF N#CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339371 PVLYGLMHTVSOOD-FYYLOGMGSA-N 388.398 4.484 30 1 GIEF CCOc1ccc2[nH]c3cc(NC(=O)c4ccc(C#N)cc4)ccc3c(=N)c2c1 1772619793 CXSXABUPOJWVIA-UHFFFAOYSA-N 382.423 4.323 30 1 GIEF N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2cccc(OCc3ccccc3)c12 202399132 LWBOFTKQAZPFLH-UHFFFAOYSA-N 384.391 4.485 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(CN)CC3)c2O)c1 1857633324 OKODORLYQGILTF-UHFFFAOYSA-N 392.543 4.393 30 1 GIEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 95486010 MGMLAUOOTBJKRK-JQVVWYNYSA-N 392.451 4.257 30 1 GIEF biogenic,in-vitro N#C[C@@H]1c2ccccc2C[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587331632 BGOJTUDDRRRMOV-KIFXHHALSA-N 385.394 4.492 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706354 PQJRYFHOTZDYSH-ZIDLFYJRSA-N 391.067 4.146 30 1 GIEF CCOCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879636 XOFDFQJYPLWNHR-UHFFFAOYSA-N 376.283 4.240 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2ccc(F)cc2)nc1[N+](=O)[O-] 587916445 KSVXSPRMVHBSBK-UHFFFAOYSA-N 385.782 4.041 30 1 GIEF COc1ccc(N[C@@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccn2)cc1 653859551 BRCMWGYTCCYRFB-HXUWFJFHSA-N 386.407 4.135 30 1 GIEF CCC(C)(C)[C@@]1(c2ccccc2C#N)NCCc2ccc(C(=O)N(C)C)cc21 962927514 RSTAJFNJYQOLIY-DEOSSOPVSA-N 375.516 4.086 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(OC3CCCCCC3)cc2)nc1C 1772638378 QUOYPQPTCDWKHC-ZVHZXABRSA-N 385.537 4.427 30 1 GIEF 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(=O)CC 2356394675 FJMHBWMXAUXHCS-XPKGIBFMSA-N 388.504 4.420 30 1 GIEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@@H]1COC(C)=O)C(C)C 2356399686 DGPJCQKLZRTTKI-NQQQLTFYSA-N 394.552 4.334 30 1 GIEF C=C[C@@]1(C)C(Cl)=C[C@H]2C(=O)[C@@]1(N=C)c1cccc3c1[C@H](C(=O)N3C)C2(C)C 2356774397 WLWKOTRIASYALY-LMMZWODMSA-N 382.891 4.196 30 1 GIEF CCCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(OC)cc2)=N1 44431761 BFILCEWWBNSNNI-UHFFFAOYSA-N 387.572 4.176 30 1 GIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(O)c(OCC)c1)c1ccc(=O)[nH]c1C2 45387630 FBKUHDVEHQJBHC-GHYQWDPLSA-N 390.483 4.262 30 1 GIEF Cc1ccc(C#Cc2ccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)o2)cc1 73197099 YZDYODKENHYBRI-UHFFFAOYSA-N 398.506 4.466 30 1 GIEF N#CC[C@]1(c2cc(Cl)ccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546190 JFRDCIRCNXUFKY-GHTZIAJQSA-N 392.798 4.211 30 1 GIEF CCOc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892996 JKDBMLDIWLKWRM-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CNC2CC2)cs1 587897816 WOZFFRWKYAYONG-UHFFFAOYSA-N 393.339 4.017 30 1 GIEF Cc1c(O)ccc2c1[C@]1(C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)N[C@H](C(=O)O)C2 963526128 NKOWPFOIWVODEQ-XDHUDOTRSA-N 397.515 4.023 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC[C@@H](O)CO 2356378077 VBKSFYCGSRJRKA-XFGYDDDFSA-N 378.553 4.408 30 1 GIEF C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28952892 CDCNYUHLEORRSW-RXVVDRJESA-N 379.504 4.146 30 1 GIEF CC(=O)O[C@@H]1/C=C(\C)[C@H](OC(C)=O)C/C=C(/C)CC[C@H]2[C@@H](/C=C/C1=O)C2(C)C 102952128 VRGIDOAPYHTMND-OQDSQAQXSA-N 388.504 4.324 30 1 GIEF N#Cc1nc(Cl)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586910439 PLJXJWLLCLBGTE-LJQANCHMSA-N 386.883 4.132 30 1 GIEF C=C1CC([C@@]2(CCCOC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587596881 PPOCEIUDFJJGRE-NFBKMPQASA-N 380.440 4.485 30 1 GIEF CCCNS(=O)(=O)c1ccc(F)c(/C(O)=N/c2c(C)cc(C)cc2C)c1 34858233 BVJUPXVSPLTIQW-UHFFFAOYSA-N 378.469 4.076 30 1 GIEF COC(=O)N1CC[C@H](N(Cc2ccccc2F)c2ccc(C#N)c(Cl)c2)C1 45339492 PSCZYTUSQHDICG-KRWDZBQOSA-N 387.842 4.198 30 1 GIEF COc1cccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)c1 95559469 UYDWRKIMEHMHMK-UHFFFAOYSA-N 379.419 4.447 30 1 GIEF COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1 169377962 ZCPFCKOGVCPPCI-CXUHLZMHSA-N 393.464 4.392 30 1 GIEF Cc1cccc([C@H](C=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821633 WPNFIIBXLGHRJE-GFJSAUFNSA-N 376.269 4.455 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1[N+](=O)[O-] 587893594 YQLLETGQTWVDGB-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COC(=CC(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1OC)C=CC(C)(C)O2 2356541940 RIWDDIWRBNUCBN-UHFFFAOYSA-N 394.423 4.478 30 1 GIEF CCOC(=O)c1c(N/C=C2\C(=O)C=Cc3ccccc32)sc(C(C)=O)c1C 104024826 DMCBDVULGKNPGJ-WJDWOHSUSA-N 381.453 4.485 30 3 GIEF C#CC1=C(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)S[C@@H]2CCC[C@H]12 169701143 WXZVSCHIBMSMDR-QZTJIDSGSA-N 399.903 4.063 30 1 GIEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4cccnc4)ccc3c2)cc1 584629286 CSNXJUBUNQJUIK-UHFFFAOYSA-N 380.407 4.224 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)nc1 587891576 KNIGEVRSLVPSFO-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(OC(F)(F)F)c1 587914751 MZBSKZCGXQIWFE-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF CC[C@H](C)C=C(C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356624727 MMNRVDASUDVFLS-RRFJBIMHSA-N 378.465 4.123 30 1 GIEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049594 XJBXJVYUXGFJJJ-VWNXMTODSA-N 395.462 4.475 30 1 GIEF CN(C)c1ccc([C@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 103207093 DOEZFTIYDNXPQF-OAQYLSRUSA-N 391.544 4.413 30 1 GIEF N#Cc1cccc(NC(=O)Nc2cccn(Cc3ccccc3Cl)c2=O)c1 64512093 FPHGUHWTKIESEO-UHFFFAOYSA-N 378.819 4.066 30 1 GIEF COc1cccc(CN/C(=N\O)c2ccc(Oc3cc(C)cc(C)c3)nc2)c1 72142359 AZIRWRZPOXCGLS-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF CCCCCCCC[C@@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 49881912 PFYSYVJVRRSPAP-NEPXVJNWSA-N 383.529 4.017 30 1 GIEF Cc1ccc(C(/C=C/c2ccco2)=N\Nc2nc3ccccc3c(=O)n2C)cc1 40860221 SFXLADWDACTZFU-BDVGNSTOSA-N 384.439 4.365 30 1 GIEF CCN(CC)[C@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)c1ccccc1 84403355 JISATZHCUTWAMQ-XMMPIXPASA-N 389.499 4.256 30 1 GIEF C=C[C@@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 83923070 HYOYUGSZFZWZQC-MYCQDKMLSA-N 389.536 4.211 30 1 GIEF in-vitro O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@H]1CCCN1 587878982 DSLDSQOQBRNMDC-HXUWFJFHSA-N 387.310 4.128 30 1 GIEF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C#N)c1 587736059 YLGIFOIJBADJBA-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF CCN(CC)CCN1N=C(c2ccc(OC)cc2)CC2=C1CC(C)(C)CC2=O 169331231 ILYARJXHDQQLJL-UHFFFAOYSA-N 383.536 4.090 30 1 GIEF CCOc1ccc(-c2nnc(-c3ccc(CCC(=O)O)cc3C)s2)cc1C#N 38147481 IASSSIJKYWJTFL-UHFFFAOYSA-N 393.468 4.468 30 1 GIEF O=C1Nc2cc(Cl)c(Br)cc2/C1=C1/Nc2ccccc2C1=O 102244615 APUZDNNYFDGHEB-YPKPFQOOSA-N 375.609 4.074 30 1 GIEF N#Cc1cc2nc([C@@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cc1C(F)(F)F 587042404 TVGJLARGECBIGS-DLBZAZTESA-N 388.418 4.400 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2cn[nH]c2c1 587885426 HZFWRAXHDBFOBD-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OC(F)F)cc1 587891568 AXXMGUOSFVKHPL-UHFFFAOYSA-N 398.236 4.500 30 1 GIEF COCCc1cc(C#Cc2cc(Cl)ccc2OC)cc(Br)c1N 587899356 BQZMECIWEKVLCT-UHFFFAOYSA-N 394.696 4.282 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(Br)c1[N+](=O)[O-] 587900492 RERJHHXMUJSJCB-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF Cc1c(F)ccc2c1[C@](c1ccccc1C#N)(c1cccnc1Cl)NCC2 962088299 DVKGMWAKHSXSLX-QFIPXVFZSA-N 377.850 4.492 30 1 GIEF CCOc1cc([N+](=O)[O-])cc(/C=N\c2cccc(NC(=O)c3ccco3)c2)c1O 64251788 MMKMELBZWMBLNW-MTJSOVHGSA-N 395.371 4.295 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)NC1CCCCC1 95864491 JUQJYDYSSKEAPO-YTFSRNRJSA-N 393.531 4.339 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 103523045 WRGYWFMHUBQRCD-YWJBVVMDSA-N 376.250 4.430 30 1 GIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525595 NDQPYEFIOZELHW-QHCPKHFHSA-N 376.456 4.487 30 1 GIEF N#Cc1c(F)cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F 587557849 PDMFRQAIYLGRSW-RXVVDRJESA-N 379.318 4.245 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncsc2c1 587899086 RSDHGODHHSDTGR-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF O[C@]1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 28757567 SNSMILBKVMLCNJ-OAQYLSRUSA-N 398.300 4.050 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCC3=CC(=O)CC[C@@]32C)N1 587818713 SMTKGCZEZRBEOA-RIPJAXHCSA-N 378.285 4.407 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(O)c(C=O)c1Br 587899425 CXPBLDFWCCYWEJ-UHFFFAOYSA-N 395.636 4.038 30 1 GIEF COC(=O)c1scc(C#Cc2cc(Cl)ccc2OC)c1Br 587918726 GPPDDDFCKFFYBL-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF Cn1cccc1CN1CCc2sccc2[C@@]1(CC#N)c1ccc(Cl)cn1 962377573 XAHSUCKYNZPWFK-FQEVSTJZSA-N 382.920 4.351 30 1 GIEF CCOC(=O)[C@@H]1C(=O)C=C(NCCCc2ccccc2)C[C@H]1c1ccccc1 101643228 UMYFRJQEFMQOTC-GMAHTHKFSA-N 377.484 4.029 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@@H](CC(C)=CC(=O)O)OC(C)=O 2356543907 VTPJBCUNWKVPKU-XGZQEJBTSA-N 378.509 4.109 30 1 GIEF CCOc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1 29048761 PLFCUQRUABJZIA-UHFFFAOYSA-N 393.830 4.417 30 1 GIEF N#Cc1ccc(COc2cc(O)c3c(=O)c(O)c(-c4ccccc4)oc3c2)cc1 64540489 PURIKFHGYCLCSH-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF C=CC(=O)[C@@H](C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40951553 NRTDESOZDQQZNE-NSHDSACASA-N 383.249 4.390 30 1 GIEF Cc1n[nH]cc1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879241 NAFROEYREWXSCR-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF Cc1cccc(C)c1[C@@]1(C=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587813655 DJHIGEWNXGDKDW-YJYMSZOUSA-N 376.269 4.182 30 1 GIEF CCCCCCC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963494270 ZTNLEBPZKWFWOA-MBSDFSHPSA-N 382.504 4.299 30 1 GIEF C[C@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)N(O)C(N)=O 36184977 MCMUCDFOFIZPSA-CQSZACIVSA-N 395.440 4.238 30 1 GIEF in-vivo C=C(C)CCN1C(=O)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C 36382000 CQVJKMGUCGAFSU-INIZCTEOSA-N 382.382 4.185 30 1 GIEF Cn1nc2c(c1-c1ccccc1C#N)-c1nc(Nc3ccccc3)ncc1CC2 143050787 SYOMZHQYFQGGLE-UHFFFAOYSA-N 378.439 4.258 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](CO)C3)c2O)c1 1857750420 XZDSNRDQRYLTTN-FQEVSTJZSA-N 393.527 4.426 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(=O)C(=O)NO)CC[C@]23C)C1 2356704137 HYOYUGSZFZWZQC-HOBPERHSSA-N 389.536 4.211 30 1 GIEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cccc(Cl)c2)c1O 66075794 HVTFWVLLKOKUPD-SNAWJCMRSA-N 381.609 4.402 30 1 GIEF O=C(/C=C/c1ccc(SCCCCN2CCNCC2)cc1)c1ccccc1 40917495 REJHUENKRAXWCY-JLHYYAGUSA-N 380.557 4.360 30 1 GIEF Cc1cc(N2CC[C@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1 299845503 CEWAIICUIUECEM-GCJKJVERSA-N 388.515 4.182 30 1 GIEF CCCCOc1ccc(CCCCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1 1772648901 YVMJJSVMOXPMCD-UHFFFAOYSA-N 398.503 4.265 30 1 GIEF CC(C)(C)NC(=S)N/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1 1047956 YPDMYHWSLVDFAD-KEBDBYFISA-N 393.969 4.019 30 1 GIEF Cc1noc(C)c1-c1ccc2c(Nc3ccccc3C#N)c(C(N)=O)cnc2c1 84596976 LLYIFUZRHUWQTN-UHFFFAOYSA-N 383.411 4.221 30 1 GIEF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@@]1(C)OC(C)=O 238743542 DLLCYEYTXHAUTA-WLNGMFAOSA-N 376.493 4.302 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253975419 NKAVNSUWKMRUEF-ZBFNPPJQSA-N 397.559 4.232 30 1 GIEF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587728740 AYJVWGBEDHZQIG-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nn(CCC#N)cc1C=O 587901410 BGVJRYWAIGRDCW-UHFFFAOYSA-N 389.842 4.338 30 1 GIEF N#CCc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886971 XRYULSKXRNDIQN-UHFFFAOYSA-N 396.277 4.251 30 1 GIEF CCCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879578 VEKAWVODCGPODG-UHFFFAOYSA-N 376.283 4.493 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)NC2CCCC2)cc([N+](=O)[O-])c1 587904818 YJEFBMYKXKUFPS-UHFFFAOYSA-N 398.846 4.329 30 1 GIEF COc1cc2c3c(c1)O[C@](CCC#N)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587419048 ROEHEOYHKPLOKG-OXJNMPFZSA-N 398.256 4.404 30 1 GIEF Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(=O)OCCCC#N)cc1 1857546873 LDDWYPPFMBBGRI-UHFFFAOYSA-N 389.411 4.363 30 1 GIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2)C1 1857609316 VMTVICIZURFRJC-TTXZLZEXSA-N 386.879 4.154 30 1 GIEF CN/C(S)=N\c1nc2nc(C)ncc2cc1-c1c(Cl)cccc1Cl 27411183 OIGBNPWIFSBCRQ-UHFFFAOYSA-N 378.288 4.444 30 1 GIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)c2ccccc2)[C@H]1CO 95871900 AIZPYVCQNKGCLX-TZRRMPRUSA-N 382.463 4.155 30 1 GIEF COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3ccccc3O)cc2)c(O)c1 96913644 MKGNUXFGIFDUOD-MDWZMJQESA-N 389.407 4.255 30 1 GIEF N#CCc1cccc(-c2cccc(OC[C@H](O)CN3CCc4ccccc4C3)c2)c1 219747149 SFGVGZJMHNGVPT-RUZDIDTESA-N 398.506 4.218 30 1 GIEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1C 587089149 LJTIZHGMEGJMAH-UHFFFAOYSA-N 390.230 4.262 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1cccc(-c4ccc(C#N)c(O)c4)c1)[C@@H](C2)C3=O 587429568 PWFAHJDCBVHRBJ-YADARESESA-N 383.403 4.428 30 1 GIEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CCC1 587887577 SPNDEYXTOWZWIT-UHFFFAOYSA-N 398.293 4.044 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c(O)ncnc12 587911940 YVRXKUIHSVTANE-UHFFFAOYSA-N 389.636 4.160 30 1 GIEF CCCc1[nH]nc2c1[C@H](c1ccc(C#N)cc1)c1c(nc3c(c1N)CCCC3)O2 1772642529 CFAWELXOYYPOOW-SFHVURJKSA-N 385.471 4.376 30 1 GIEF N/C(=N/Cc1ccccc1)[C@@H](N=Nc1ccccc1)C(=O)NCc1ccccc1 263591403 FAZOIBGUMUTFQO-OAQYLSRUSA-N 385.471 4.013 30 3 GIEF CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 66252741 QKLCHCHANPEOMK-MRXNPFEDSA-N 386.444 4.077 30 1 GIEF Cc1nn(CC(C)C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879138 KPIBZDSRRPJXTQ-UHFFFAOYSA-N 392.330 4.173 30 1 GIEF Cn1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cn1 587882193 OSPDDVYXIXMKCH-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF Cn1c(C=O)cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587886554 LELQHRJERLQXGE-UHFFFAOYSA-N 399.277 4.008 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncoc1-c1ccccc1 587889745 WVEYHRVVFBCSMQ-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](Sc2nc3cc(Cl)ccc3[nH]2)[C@@H]1O 40394013 VARRSKARLLYXHL-SJORKVTESA-N 385.876 4.453 30 1 GIEF C=CC/C=C/c1cc2c(cc1O)O[C@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 59729298 IWBCQVBHUFYGAK-UCJUAVMMSA-N 394.423 4.119 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 103176295 MXPFJAWZGFREMA-PYGAFPFSSA-N 394.393 4.080 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3ocnc3C)cc2)cc1 113411575 HREVHHSTUJLVBP-KRWDZBQOSA-N 388.467 4.143 30 1 GIEF COc1cc(O)c(C(=O)/C=C\c2ccccc2)c2c1[C@H](c1ccccc1)[C@H](O)O2 238782281 WUINAHJBQJGVTG-OZJSNVGBSA-N 388.419 4.140 30 1 GIEF C=C1CC([C@@]2(CCCOC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587596885 PPOCEIUDFJJGRE-NZQKXSOJSA-N 380.440 4.485 30 1 GIEF C#CCCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598371 UIXOIIMBRBQFCD-QPPBQGQZSA-N 386.403 4.497 30 1 GIEF CC(C)(C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587890225 WJHVPCWZNOMNDY-UHFFFAOYSA-N 391.298 4.276 30 1 GIEF CCOC(=O)c1cc(C)n(-c2ccccc2C#Cc2cc(Cl)ccc2OC)n1 587902510 GGRGKGKZISPSSV-UHFFFAOYSA-N 394.858 4.419 30 1 GIEF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587937173 NSGQUOYNNWNOQE-BMLIUANNSA-N 375.350 4.299 30 1 GIEF C#Cc1ccsc1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176480 IKFSGHWYJFIGNE-KGLIPLIRSA-N 385.794 4.090 30 1 GIEF CCN(CC)c1nc(C)c([C@@]2(C)NCCc3c(OC)ccc(Cl)c32)cc1C#N 963271238 TUFUPISWBFIFPT-JOCHJYFZSA-N 398.938 4.179 30 1 GIEF N#Cc1cnn2c(Nc3ccccc3)nc(NCc3ccc(Cl)cc3)nc12 16052398 QCVULERVJOYHCP-UHFFFAOYSA-N 375.823 4.005 30 1 GIEF investigational O=C(OCc1ccc(F)cc1)C(Br)(C(F)(F)F)C(F)(F)F 68574713 QYWCJFNINXGLOW-UHFFFAOYSA-N 383.057 4.127 30 1 GIEF biogenic COc1ccccc1CN/C(=N\O)c1cccnc1Oc1cccc(C)c1C 72103659 XOQUCHTZHINOIB-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897508 QKMFHBPQYBMWJN-PCCBWWKXSA-N 393.487 4.368 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(Cl)cc1 103194615 SUSSTVCXHIDOFR-QGSQVHNNSA-N 392.908 4.015 30 1 GIEF CCC(CC)CN(C)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 142554039 OQSPBZDFXPNCDB-MDZDMXLPSA-N 386.540 4.018 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)c(F)c2)N1 587725755 RYKMFPGXAHLIBP-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF C=CCn1nc(C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587753786 BVEPHOGARQIKGF-YPMLDQLKSA-N 378.289 4.211 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1OC 587917432 JVNHHKLLTJHHOP-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC(CO)CO 2356748411 CLHDCEGKGVHSTC-TXTKFYIRSA-N 378.553 4.408 30 1 GIEF CCC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894202 DDSWFUOHZMRMRX-UHFFFAOYSA-N 392.257 4.436 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C)([C@@H](C#N)c1nc3ccccc3[nH]1)CC2=O 587488007 XCAHPJTXLVMROE-NYHFZMIOSA-N 375.428 4.252 30 1 GIEF C[C@H](O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879289 AVBOEHLKLKXUBB-LBPRGKRZSA-N 396.701 4.411 30 1 GIEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)ccn1C(=O)OC(C)(C)C 587902364 DASIAAALJGPHQQ-UHFFFAOYSA-N 389.835 4.120 30 1 GIEF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587733631 PCAQRSXIMCSBLC-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF C=CCN(CC=C)c1cccc([C@@]2(CCN(C)C)Cc3ccccc3C(=O)O2)c1 53229618 ZMWDHPRYLILSBJ-RUZDIDTESA-N 390.527 4.425 30 1 GIEF CCCN(CC1CC1)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066443 PNNXKGQXNCIHFA-HNNXBMFYSA-N 396.495 4.013 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O 195508879 WMGWWFHPPNGBBT-BZHYRMTDSA-N 376.493 4.014 30 1 GIEF Fc1ccc(C#Cc2ccc3nc(/C=C/c4ccccc4)n4nnnc4c3c2)cc1 1911584431 RWKZFYKPDMYXSH-RVDMUPIBSA-N 391.409 4.382 30 1 GIEF CC1=C([N+](=O)[O-])[C@H](c2cccc(Br)c2)C2=C(N1)c1ccccc1C2=O 100573273 QGOBYUCOZONOPI-OAHLLOKOSA-N 397.228 4.252 30 3 GIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]2C(=O)[C@@H]1OC(=O)C(C)=CC 2356426127 QGZZRVPGESJJMW-FHQBSDEBSA-N 376.493 4.014 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@H](O)c3cccc(C(F)(F)F)c3)n2)c1 45189961 GDYOLOLGNVMWJJ-KRWDZBQOSA-N 399.376 4.256 30 1 GIEF Cc1cc(F)c(S)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893168 MYSOPJZRLGSHNW-UHFFFAOYSA-N 382.287 4.440 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cnc(Cl)cc12 587888471 IGEZKSBYTRUGBJ-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CC1(C)[C@H](CC#N)C[C@@H]1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715862 POWLWQHBGQPPMR-QATLNALXSA-N 398.400 4.235 30 1 GIEF N/C(=N\C(=O)CC(c1ccccc1)c1ccccc1)NCCCc1ccccc1 169327602 JVOHQFDCXLCXBA-UHFFFAOYSA-N 385.511 4.272 30 1 GIEF Cc1cccc2c(=O)n(-c3cccc(O)c3)c(/C=C/c3ccc(C#N)cc3)nc12 1857557178 OSYJCSKGHGIMTQ-OUKQBFOZSA-N 379.419 4.442 30 1 GIEF CC1=CC(=O)/C(=C/Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)C=C1 104020795 YVWXEHKVEVOKKZ-SDNWHVSQSA-N 386.517 4.072 30 3 GIEF CC1=NN(C(=O)c2sc3ccccc3c2Cl)C(=O)/C1=N/Nc1ccccc1 102060258 CNXNDBGIMMTBQD-CJLVFECKSA-N 396.859 4.381 30 1 GIEF C/C(=N\OCc1nc(-c2ccc(C)cc2)oc1C)c1ccc(OCC(=O)O)cc1 66259529 FDDJJXIHCKVGGV-BUVRLJJBSA-N 394.427 4.363 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CCC=C(C)[C@H]2C(=O)OCC 2356803663 XHZJXBNXKDBTKH-ZNOYZCKDSA-N 388.504 4.278 30 1 GIEF C[C@H](CS)C(=O)N1[C@@H](SCc2cccc3ccccc23)CC[C@H]1C(=O)O 40979133 ZAWBEQGYRDRFPU-BVGQSLNGSA-N 389.542 4.041 30 1 GIEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95898280 BSEGMNXKWUIHHS-VJBWXMMDSA-N 390.458 4.276 30 1 GIEF C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@](C)(CN6CCO[C@H]64)[C@H]5CC[C@]3(C2)[C@@H]1OC(C)=O 238759820 YHPDTHOCMSACJY-KPUVMSRPSA-N 385.548 4.149 30 1 GIEF Cc1nc(N(C)c2ccc(OCCCCCC(=O)NO)cc2)c2ccccc2n1 653735701 YHQAMQHTTOJBPC-UHFFFAOYSA-N 394.475 4.151 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nnc(SCC(C)=O)o2)c1 587919733 USDJUVVXYAQXJN-UHFFFAOYSA-N 398.871 4.480 30 1 GIEF CCC/C=C/c1c(-c2ccccc2)nnn1[C@@H](Cc1ccccc1)C(=O)NO 1857619535 VDFITTYFVIOUKG-DIKFHFTNSA-N 376.460 4.048 30 1 GIEF Cc1cc(-n2ccc(-c3nccs3)n2)c2cnn(-c3ccc(C#N)cc3C)c2n1 40862572 MVAADJAUSSYNMW-UHFFFAOYSA-N 397.467 4.218 30 1 GIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1ccc(Br)cc1 40916777 YLDUQUOZOMZQEQ-IBGZPJMESA-N 398.256 4.215 30 1 GIEF C=CCc1cc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)ccc1O 71340390 WDJBMBVBTXJZLZ-SOFGYWHQSA-N 389.245 4.494 30 1 GIEF Cc1noc(-c2ccccc2)c1C(=O)N[C@@H](C(=O)c1ccc(C#N)cc1)C(C)C 84706277 FUKPSYBHXMJTPH-HXUWFJFHSA-N 387.439 4.159 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(O)cc1Cl 103931780 PBKZSMZCCWQXDT-ONZPZFSWSA-N 391.851 4.426 30 1 GIEF N#CCSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587897037 QBNINMBAFPKEAP-UHFFFAOYSA-N 389.307 4.319 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@@]3([C@@H](C#N)c1ccccc1)C(F)(F)F 963059756 ULIJTUZNGCRXLE-LAUBAEHRSA-N 397.400 4.454 30 1 GIEF N#Cc1ncc(F)c(N(Cc2ccc(Cl)cc2)Cc2ccc3c(c2)OCO3)n1 1772581885 BEKCQYNVNHKFGQ-UHFFFAOYSA-N 396.809 4.076 30 1 GIEF Cc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2C=CC#Cc2ccc(C(C)(C)C)cc2)cc1 1857623041 KGRHYZRZPIYURN-RBZQAINGSA-N 376.496 4.408 30 1 GIEF O=C(/C=C/C[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 6535313 ZXAWVXQHJXOCPD-OWOJBTEDSA-N 389.854 4.214 30 1 GIEF CN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 16934295 NXYNPPLWTIIWLM-UHCDTHPYSA-N 377.425 4.100 30 1 GIEF CC(C)(Cc1csc2ccccc12)NC[C@H](O)COc1ccccc1C#N 28135172 ASDMJRBFLBNVOI-SFHVURJKSA-N 380.513 4.124 30 1 GIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](n2nccc2-c2ccc(Cl)cc2)[C@@H]1O 40393766 VVLMJNPROXTXFT-UXHICEINSA-N 379.847 4.196 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Br 103895422 UXDFJYBBJSLBPY-YWJBVVMDSA-N 376.250 4.430 30 1 GIEF CC(C)(C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 254133043 RZXQRPPFIRFELC-UVFQYZLESA-N 385.537 4.070 30 1 GIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)c([N+](=O)[O-])c1 587900549 RWMRRUCMGQEUBM-UHFFFAOYSA-N 394.210 4.487 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(N)cc(C(=O)NC2CCCCC2)c1 587904323 IQBSOFIJUDEVQU-UHFFFAOYSA-N 382.891 4.393 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C)COC(C)=O 2356390070 PHJRUQKEJPSVIY-RZFNWQHOSA-N 390.520 4.407 30 1 GIEF C=CC/C=C/c1cc2c(cc1O)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O 59729293 IWBCQVBHUFYGAK-SUFHBLLTSA-N 394.423 4.119 30 1 GIEF CC(=O)O[C@H](CC(C)=CC(=O)O)[C@]1(C)[C@H](C)CC[C@]2(C)C(C)=CC(=O)C[C@H]21 2356690169 OGJIWAKJLZXQIS-SPJAQXOISA-N 376.493 4.317 30 1 GIEF COc1c(O)ccc2c(C3=CC(=O)c4c(O)cc(C)cc4C3=O)c(C)cc(O)c12 13384391 OATFWQJRDZSZCF-UHFFFAOYSA-N 390.391 4.045 30 1 GIEF biogenic C=C1C(=O)OC[C@H]1CCOC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 299871102 XTBBYYUNVKBTBS-SECBINFHSA-N 397.271 4.392 30 1 GIEF O=Cc1ccnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587887009 ZKXNQEIHESBBEZ-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF C=C1[C@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@]2(C)[C@H]4CC[C@@H]13 255200897 BSNZFQANPMIOIU-QMSOYDHTSA-N 386.624 4.122 30 1 GIEF C[C@]1(c2ccc(N=[N+]=[N-])cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964952 KDMSYHMXYJKYOB-CXAGYDPISA-N 378.766 4.422 30 1 GIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(c1ncc[nH]1)c1ccco1 963190318 FOECTRQTRMESOW-URXFXBBRSA-N 380.451 4.418 30 1 GIEF C=C(C)n1c(=O)n(C(=O)CCCCCCC)c2cc(Br)cnc21 1857763909 PKBJOCYWCRJTKU-UHFFFAOYSA-N 380.286 4.452 30 1 GIEF CC(=O)OC/C=C1\CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 254043474 NLUGGDMYWGAERB-CUJURIDVSA-N 386.532 4.225 30 3 GIEF N#Cc1ccc([C@H]2NN=C[C@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)cc1 6004893 FXGGGUCPVLDNJM-GMKZXUHWSA-N 379.419 4.191 30 1 GIEF Cc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 7992598 KGRHYZRZPIYURN-UFAHSUJNSA-N 376.496 4.408 30 1 GIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[C@H](C)COC(C)=O)[C@H]2C 2356691799 WTMPWLYHFOCWAX-AFOZMUHCSA-N 388.504 4.181 30 1 GIEF CN(Cc1ccco1)/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72184232 AJRDVWLFSCEBJG-MOHJPFBDSA-N 395.312 4.291 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)[C@@H]12 14959833 LGCPEYXXNIOSTF-DALXWJNDSA-N 376.493 4.210 30 1 GIEF biogenic CCOc1ccc2c(C#N)c(-c3ccc(NS(=O)(=O)CC)cc3)n(CC)c2c1 96907004 QGUCYHBIFKHDRW-UHFFFAOYSA-N 397.500 4.360 30 1 GIEF O=C(c1c(C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)C(F)(F)F 587645589 YUVUXALEHKJECN-UHFFFAOYSA-N 376.159 4.475 30 1 GIEF CCn1cc(Br)c(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)n1 587001387 XGVZYHKBERVXHM-UHFFFAOYSA-N 398.186 4.023 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccccc1OC(F)(F)F)O2 587380779 AKGAVAHCRNPLAM-SFHVURJKSA-N 376.334 4.250 30 1 GIEF COc1cc(NC(=O)c2cccc([C@@H](C)C#N)c2)ccc1-n1cnc(Cl)c1 103235413 IFRDWRMKAFHRIP-ZDUSSCGKSA-N 380.835 4.414 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C(C)(C)C)cc1 103199215 TUNYHJNYSJSZFN-HUXSYLCKSA-N 382.504 4.358 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(=C/C(=O)OC)COC(C)=O 36378609 KGPQWONRWAUAMX-QBNDNERMSA-N 392.536 4.199 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 195272016 NKAVNSUWKMRUEF-BIBMUJTHSA-N 397.559 4.232 30 1 GIEF CN1CCC(COCc2cc(C(F)(F)F)cc(C#N)n2)(c2ccccc2)CC1 95586428 CQJXBNDZWCFOLX-UHFFFAOYSA-N 389.421 4.152 30 1 GIEF CCCCCCCCCC(=O)N1CC[C@H](C[C@H](C)OC(=O)/C(C)=C/CO)C1 238771835 UNCXCNVSSSSLAP-HHBVSCPVSA-N 381.557 4.236 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(OC(F)(F)F)cc1)O2 587382341 LRQMVNDVFGLBJW-GOSISDBHSA-N 376.334 4.250 30 1 GIEF COc1ccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587807573 KSSMUCVYEJMSBI-SGJUXQJHSA-N 392.268 4.155 30 1 GIEF C#CCCCCOc1ccc2oc(=O)c(C(=O)c3ccc(OC)cc3)cc2c1 103270397 LPWWJRGFSUAZNU-UHFFFAOYSA-N 376.408 4.215 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@H]1c1ccccc1 101646443 MYTCOLMMQIXIBI-LADGPHEKSA-N 391.511 4.419 30 1 GIEF CC[C@H](C)n1ccnc1/C=C1\CN(C)C/C(=C\c2nccn2[C@H](C)CC)C1=O 103248388 RCJGOSCIDCTLIK-CPCBDHDPSA-N 381.524 4.003 30 1 GIEF C#Cc1c(OC)cc2c(c1C)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C 2356572068 NYQLNNYPSKJEBN-MNJSOKRVSA-N 380.528 4.191 30 1 GIEF C[N+]1(C)[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 28825409 CTQWKDVVICRICO-AIZNXBIQSA-N 390.507 4.471 30 1 GIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 33820852 DSJUPINAPLIUNZ-HRZOSYEASA-N 386.532 4.382 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587822483 KXEKEBASIPCKEQ-BLVKFPJESA-N 378.285 4.429 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587191886 SVLORJJPPCQVPF-VIFPVBQESA-N 387.193 4.245 30 1 GIEF 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]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169362164 DAAHEUNMFJQIDX-IGPMHWOBSA-N 378.512 4.162 30 1 GIEF COc1ccc(CSc2nc([C@H](C#N)c3ccc(F)cc3)c(C)c(=O)[nH]2)cc1 103299813 IIIWOHGOPAXMCU-GOSISDBHSA-N 395.459 4.174 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2cccc(C)c2)C1 89464561 TVRLDESCELGMME-KRWDZBQOSA-N 388.305 4.345 30 1 GIEF CN(C(=O)OC(C)(C)C)[C@@H](c1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587190965 KBDDPOWWVRSIIE-IBGZPJMESA-N 387.443 4.263 30 1 GIEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587893204 NFHJROPPIIBVEO-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(F)cc3)cc1)C2 1772598329 FRLDRKDNJCBXKL-YBFXNURJSA-N 390.434 4.001 30 1 GIEF Clc1ccc(Sc2oc(/C=N\n3cnnc3)cc2Br)cc1 1105538 DWIMQCUOPJELQO-FXBPXSCXSA-N 383.658 4.320 30 1 GIEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F 36178303 YFWUAIPFVJAYCH-UHFFFAOYSA-N 375.421 4.222 30 1 GIEF CCCN(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1 72112699 BQCWQIOZJSBQCJ-VAWYXSNFSA-N 377.488 4.141 30 1 GIEF C/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C 73141282 HRLYAAABGFNEGU-ZYAYQGAHSA-N 377.872 4.419 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(NCCCc2ccccc2)C[C@@H]1c1ccccc1 101643233 UMYFRJQEFMQOTC-FYYLOGMGSA-N 377.484 4.029 30 1 GIEF N#Cc1cc(-c2ccnc(Nc3ccc(CO)cn3)c2)ccc1OCC1CCC1 148213792 QSNAYNYUEDJOLU-UHFFFAOYSA-N 386.455 4.430 30 1 GIEF CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2cc(Cl)nc(C#N)c2[nH]1 587201825 WYWTZRAQXGUATC-UHFFFAOYSA-N 377.876 4.064 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)CC2=O 587486885 UPIYSGHQYSEQOG-JOCHJYFZSA-N 380.444 4.267 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(Cl)ccn2)N1 587697355 GCPDGRSQUATTOY-DYZYQPBXSA-N 394.675 4.328 30 1 GIEF CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 963224349 DSRYOPXCDWQSQR-VGOFRKELSA-N 392.352 4.127 30 1 GIEF N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Cl)cc2)cc1 1772577372 AXSVFLWHGKNLJD-BKHCZYBLSA-N 390.878 4.270 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@]1(C)Oc2oc3ccccc3c(=O)c2C[C@H]1O 2356625295 HFSYZZHJCCXGHB-ZYKOEDHHSA-N 398.499 4.291 30 1 GIEF CC(=NNC(N)=S)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356517185 AKPCCIPQFSCLFK-YMSYUEPMSA-N 389.609 4.135 30 1 GIEF Cc1ccc(/C(=N/O)N2CC[C@H](N(C)C)C2)c(Oc2ccc3ccccc3c2)n1 72184135 QIJHEVYUUOWMJC-NWIBBQCFSA-N 390.487 4.107 30 1 GIEF COc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569889 NHCWGLUETUKEHS-NFBKMPQASA-N 387.391 4.172 30 1 GIEF O=C1NC(=Nc2ccccc2C(=O)O)S[C]1Cc1cccc2ccccc12 584904637 KGARUCYPKWKUTR-UHFFFAOYSA-N 375.429 4.163 30 1 GIEF in-vitro C[C@]1(c2ccc(N)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331510 DIHRIVDYMARLDG-JTHBVZDNSA-N 388.398 4.259 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cn[nH]c2)cc1 587883654 RDATYWDRHDHJDB-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@H](C=O)c1ccnc3ccccc13)N(C)[C@@H](C)C2 962632747 ULGUOLVVUJKWBA-PFTWBPNJSA-N 390.483 4.152 30 1 GIEF C#Cc1ccc(NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1 61927095 VMCLPKKHTCSXDG-RUZDIDTESA-N 388.511 4.138 30 3 GIEF O/N=C(/c1cccnc1OCc1cccc(F)c1)N1CCCc2ccccc21 72102762 ZOYGAZWGFJXBMV-DAFNUICNSA-N 377.419 4.388 30 1 GIEF C=CCN1C[C@H]2[C@@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1 84641257 KFKIAKKYXSHUCB-RQTOMXEWSA-N 392.543 4.225 30 1 GIEF CC(C)/N=C1\S/C(=C\c2ccc(CCCO)cc2)C(=O)N1c1ccccc1 49125184 VTYJNXDDZPUTGM-BLFRMDKKSA-N 380.513 4.497 30 1 GIEF N#Cc1ccc(CNc2sc3c(c2C#N)CCN(C(=O)c2ccccc2)C3)cc1 299863727 PSOFKZPBYYRNJO-UHFFFAOYSA-N 398.491 4.302 30 1 GIEF O=c1[nH]cccc1[C@](C#Cc1ccccc1)(OCc1ccccc1)C(F)(F)F 5974554 ZRORZOALIRLCHO-NRFANRHFSA-N 383.369 4.401 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1 13525681 YMDHLHZVVIBPIA-XMMPIXPASA-N 387.527 4.500 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95871856 VGQBVJHJJAHLBS-ZRBLBEILSA-N 390.458 4.276 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 253641143 QIBVNQVSBBLQKG-CEFZWQLCSA-N 396.527 4.388 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1S)[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 253737857 OSNQZIPYETVPQL-JXRRXTNKSA-N 398.568 4.214 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C(=O)c2ccc(CC#N)cc21 587388031 ZGFDOGOVHFBSPU-VWLOTQADSA-N 394.430 4.097 30 1 GIEF O=C[C@]1(Cc2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505550 UYANDVLQKVHQFB-NRFANRHFSA-N 399.284 4.474 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC#N)cc2)N1 587732468 LQSCNOPAGXISIM-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF CC(C)CCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880187 GUQOYVLBXODELZ-UHFFFAOYSA-N 390.314 4.082 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cn1C(=O)OC(C)(C)C 587907023 BVOYBIDCNOSSGT-UHFFFAOYSA-N 389.835 4.120 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(NCc2ccccc2)c(C(=O)O)c1 587909600 VRFHADNMLILPMT-UHFFFAOYSA-N 392.842 4.454 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@@H](c2ccccn2)NC(=O)N1C 1772577855 PYTOLLYUCGLMBI-LJQANCHMSA-N 387.468 4.204 30 1 GIEF N#Cc1c2ccc([N+](=O)[O-])cc2c(=O)n2c1sc1ccc(C(F)(F)F)cc12 1861468 SXFYPFFQFJKEKK-UHFFFAOYSA-N 389.314 4.466 30 1 GIEF CC1=C[C@@H]2[C@H](CC(Oc3ccccc3)=C[C@@H]3C(=C(C)C)C(=O)C[C@H](C)[C@@]32O)C1=O 2356330130 OXZPRGOGHWIUHS-JFPHOSBPSA-N 392.495 4.407 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccccc2c1=O 102280432 KMVSEEVCPGZYOG-HXTJDARSSA-N 379.412 4.164 30 1 GIEF COc1cccc(CN/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)c1 72182643 NCIYNYFEIFLGKJ-UHFFFAOYSA-N 383.835 4.462 30 1 GIEF CC(C)(C)OC(=O)NC1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1 72102290 OJOGEPPGWATWDE-OAQYLSRUSA-N 392.503 4.032 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1C#N)[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 253639277 WERHCNOECYOTDI-ILTMROCFSA-N 391.511 4.056 30 1 GIEF COC(=O)C1(c2cccc(C#Cc3cc(Cl)ccc3OC)c2)CCC(=O)CC1 587904769 WRJQINFZMQSLMO-UHFFFAOYSA-N 396.870 4.302 30 1 GIEF CCOCOc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878865 BHPPRANPEMEDJI-UHFFFAOYSA-N 392.282 4.077 30 1 GIEF O=C(c1ccccc1)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943988 XTVGVJYZJSLBHQ-HXUWFJFHSA-N 384.357 4.000 30 1 GIEF COc1ccc(/C=C2/C(=O)[C@@H](c3ccccc3)N(c3ccccc3)C2=O)cc1OC 17248640 ASAGPBWLSSJBSS-HVQRGMKJSA-N 399.446 4.444 30 1 GIEF N#Cc1ccccc1CSc1nnc2c3ccccc3n(C(=O)C3CC3)c2n1 205100900 MAXCCXRICCMDDN-UHFFFAOYSA-N 385.452 4.194 30 1 GIEF COc1c(Cl)ccc2c1[C@](C#Cc1ccccc1)(C(F)(F)F)NC(=O)N2 26247795 OOQIVWSTKTZGSW-QGZVFWFLSA-N 380.753 4.293 30 1 GIEF C#CCN1C(=O)CN2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc21 31851219 DRVAPCONZJRVLU-QFADGXAASA-N 391.685 4.010 30 1 GIEF C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C 38140210 WCXAWPWQNUEICF-NLITWLRPSA-N 393.568 4.392 30 1 GIEF C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 84712150 QPOYSYKHNGGRMM-RBBKRZOGSA-N 381.451 4.362 30 1 GIEF COc1ccc(COc2ccc3[nH]c4c(c3c2)CC[C@@H]4CC(=O)O)cc1C#N 299821993 CVHLFWAJTICXGN-CQSZACIVSA-N 376.412 4.132 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c(Cl)c1 587887153 BVEOACMAJUKQBT-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(OC)cc12 1857590773 IBVPFUOZHDCKQL-PZJWPPBQSA-N 397.858 4.114 30 1 GIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1 13816973 PCUFYBTVHKXEED-DEOSSOPVSA-N 393.483 4.250 30 3 GIEF CC(=O)C1=CC[C@@H](c2cccc(Cl)c2)N(S(=O)(=O)c2ccc(C)cc2)C1 72101981 GRRQIMXIAJTYFN-FQEVSTJZSA-N 389.904 4.300 30 3 GIEF O=C1C=CC(NC(=O)C2(c3ccccc3)CCCC2)=C/C1=C1/Nc2ccccc2O1 135937537 MNYVKRPNFJUCDX-FCDQGJHFSA-N 398.462 4.354 30 3 GIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897507 QKMFHBPQYBMWJN-HKBOAZHASA-N 393.487 4.368 30 1 GIEF Cc1ccccc1[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350270 DMKCJHDUCZLVGA-GGAORHGYSA-N 376.383 4.293 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)O2 587384377 KZMZYSBWGTZUDG-HXUWFJFHSA-N 390.418 4.200 30 1 GIEF N#Cc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12 587586737 DFARHRFVPNGEDH-AUSIDOKSSA-N 382.375 4.448 30 1 GIEF CSc1ccc([C@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587610373 BWCPJTLANOWQEE-KNQAVFIVSA-N 392.432 4.170 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1C(=O)CC2 587886636 UQQPEHCURJNPLK-UHFFFAOYSA-N 386.278 4.141 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(F)c(F)c1 587894576 POQINJMZWRSUID-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)cc(Cl)c1F 587894730 XQMUWPXXORYQLZ-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2cnccc12 587899159 URDMTMUWNVWDKA-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF Cc1ccc(O)c([C@H](NCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)c1 653857550 VFYYHNQZUSDYNE-QFIPXVFZSA-N 399.446 4.423 30 1 GIEF CC(C)(S)C[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174109 FHCCOLMINPKEDE-DOMZBBRYSA-N 381.847 4.271 30 1 GIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2cc3ccccc3c3ccccc23)C1 1857556098 AEZYYBLWAOMYQF-WORIPGKHSA-N 376.456 4.140 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1[C@H](C=O)C=C[C@H]2C(C)(C)CCC[C@@]21C 2356542866 BEUISPQINCMAIF-LMVRJCEZSA-N 376.493 4.174 30 1 GIEF CC1(C)O[C@@]23CC[C@H]1[C@@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356585145 FFYDLCAMURRTDH-WDZVULATSA-N 379.544 4.202 30 1 GIEF CCCCCCCC(=O)CC[C@H]1[C@H](CC=CCCCC(=O)O)[C@@H](O)C[C@H]1O 2356709757 TVHAZVBUYQMHBC-XSDIEEQYSA-N 382.541 4.255 30 1 GIEF CCCCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356822368 FUVUCMYIQQWPPW-GNRVTEMESA-N 392.536 4.319 30 1 GIEF Cc1cc[n+](CCC#Cc2ccc(C#CCC[n+]3ccc(C)c(C)c3)cc2)cc1C 45367183 IEQNDLPBIQGCJG-UHFFFAOYSA-N 394.562 4.379 30 1 GIEF COC(=O)c1ccccc1Oc1ncc(C#Cc2cc(Cl)ccc2OC)cn1 587907528 AUCNYBIUXCEPSN-UHFFFAOYSA-N 394.814 4.117 30 1 GIEF COc1ccc(C(=O)c2ccccc2-c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1F 587144359 MHXUOMGBHMOEAE-UHFFFAOYSA-N 396.381 4.352 30 1 GIEF CSc1ccc([C@@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587847690 VEBWCJYTNWHMBA-BBATYDOGSA-N 394.309 4.287 30 1 GIEF C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@@H]2C=O 169726522 LNZQXJIIWRHGSR-RXABAKJHSA-N 398.471 4.295 30 1 GIEF COc1ccc([C@H]2C(c3ccc(C#N)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857652580 YLFLMOCSNNSKDG-DHIUTWEWSA-N 378.435 4.467 30 1 GIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 101834811 BBYRIVDZEPWWFW-XXBRTLJISA-N 385.460 4.465 30 1 GIEF CC(=O)Nc1ccc2c(c1)[C@@H](NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2 72174790 GOJZVHOYXORJSX-SFHVURJKSA-N 394.500 4.105 30 1 GIEF COC(=O)[C@@H]1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 195426296 ZOIJNZDRMQITDU-ZYQDXHPFSA-N 387.523 4.410 30 1 GIEF C/C=C/C#CC#C/C=C/C=C/CCCOC(=O)/C=C/c1ccc(O)c(OC)c1 238761137 ZCZQSRLWRJBEDP-XHHPIRETSA-N 376.452 4.433 30 1 GIEF O=C1C=CN(C(=O)Oc2ccccc2)[C@H](c2cccc(-c3ccccc3)c2)[C@H]1O 96938198 MFNBAROBWJYPCZ-PKTZIBPZSA-N 385.419 4.353 30 1 GIEF COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736019 YCDOYIKITLUQPC-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(C)C)=CC1=O 587819439 HYQNDOBHHANAAS-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)O2 587383691 ZWUWDIQWTVWOFO-AEFFLSMTSA-N 378.325 4.318 30 1 GIEF CCn1cc(/C(O)=N/Cc2ccc(OC)cc2)c2c3ccccc3n(C)c2c1=O 4788949 PSLUZIAPUKPARB-UHFFFAOYSA-N 389.455 4.027 30 1 GIEF CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2ccc(Cl)cc12 28768523 XMYUQMPYLKXPAK-UHFFFAOYSA-N 396.838 4.221 30 1 GIEF Cc1noc(NS(=O)(=O)c2ccc(/N=C/c3c[nH]c4ccccc34)cc2)c1C 49035926 BEZFZZBGELYBLY-SRZZPIQSSA-N 394.456 4.324 30 1 GIEF Cc1[nH]c2ccccc2c1CCN1CCC[C@H]1c1ccc(/C=C/C(=O)NO)cc1 49066401 VZPCYGNNHOMJRA-YYVWFHOOSA-N 389.499 4.375 30 1 GIEF CCC[C@H](CCCO)CCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1 85630820 AWFPVUGTHPVYDT-JICACKBISA-N 376.493 4.301 30 1 GIEF biogenic,in-vitro N#CCc1ccc(-n2c(=O)[nH]c3c(=O)oc4ccc(-c5ccccc5)cc4c32)cc1 210257244 LITPROVKGQYSLW-UHFFFAOYSA-N 393.402 4.158 30 1 GIEF C=C(C)[C@H]1C[C@H](OC(=O)CC(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@@H]2C 238754932 STNSQOPWOKONNX-PAFQGWRISA-N 376.493 4.014 30 1 GIEF ClN=C1C=CC2(C=C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12 962648321 WYHUOWTUVCELOS-BBQAJUCSSA-N 375.903 4.350 30 1 GIEF CC(=O)O[C@]1(C)[C@H](OC(=O)CC=C(C)O)CC[C@@]2(C)CC(=O)C(=C(C)C)C[C@H]21 2356551398 DUYFFLWLBXAJRY-WKDRNLAYSA-N 392.492 4.188 30 1 GIEF CO[C@H]1C[C@@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O 2356617149 SNQNGOWFRZYHQG-MOPGFXCFSA-N 392.492 4.021 30 1 GIEF CCCCCCCC[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 49881913 PFYSYVJVRRSPAP-CAMMJAKZSA-N 383.529 4.017 30 1 GIEF biogenic O=C(/C=C/c1ccccc1)[C@@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 100313303 MODRVRCYAPYIFZ-IMIBNIMFSA-N 381.431 4.242 30 1 GIEF O=C(Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1)C1CCCCC1 103238413 DRSQMFVHEMMXHZ-VXPUYCOJSA-N 378.428 4.368 30 1 GIEF Cc1ccc2[nH]c(=O)c([C@@H]3c4ccc5cccnc5c4OC(=N)[C@@H]3C#N)cc2c1 169687548 QIXXMMAMSGDZPL-MJGOQNOKSA-N 380.407 4.026 30 1 GIEF CNC(=O)c1cc(-c2ccnc(C)c2C#Cc2ccc(C)nc2)ccc1Cl 202383456 IYCRWJJTMZZXBZ-UHFFFAOYSA-N 375.859 4.173 30 1 GIEF C=C[C@]1(C)C(Cl)=C[C@@H]2C(=O)[C@]1(N=C)c1cccc3c1[C@H](C(=O)N3C)C2(C)C 238780003 WLWKOTRIASYALY-CMEPALEVSA-N 382.891 4.196 30 1 GIEF N#Cc1cc(O)cc(-c2nc3cc(Br)c(Br)cc3[nH]2)c1 587192252 XJXUEWNXQJUVIM-UHFFFAOYSA-N 393.038 4.332 30 1 GIEF C#CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595995 MMAKDPGPHSMUSH-ZJSXRUAMSA-N 386.403 4.497 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)cc2F)N1 587724174 FFJGIBJWVQTSMT-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF COC(=O)Cc1cc(Br)ccc1C#Cc1cc(Cl)ccc1OC 587901264 XMGMHZUWPWNOOF-UHFFFAOYSA-N 393.664 4.226 30 1 GIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(OC(F)(F)F)c1 587914748 MWTKNYBVSYCFHH-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1cccnc1Cl 103202568 VTSWFAJYAHZUBP-DLBXMQEFSA-N 389.879 4.204 30 1 GIEF CC[C@H](C)n1ccnc1/C=C1\CN(C)C/C(=C\c2nccn2[C@@H](C)CC)C1=O 103248390 RCJGOSCIDCTLIK-BMBXTJHYSA-N 381.524 4.003 30 1 GIEF COc1cc(I)cc(C#Cc2cc(Cl)ccc2OC)c1 587917693 QDFQCNDUNVPFPY-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF N#Cc1ccccc1[C@@]1(CCc2ccccc2)NCCc2c(C(=O)O)cccc21 963148848 OUTIICKKFZIJTN-RUZDIDTESA-N 382.463 4.279 30 1 GIEF C=C1C[C@@]2(C)C(=CC1=O)[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)CC[C@@H]12 169362159 QLIIJFHJYJNOPO-YHRUJKINSA-N 378.512 4.472 30 1 GIEF C=C(C)c1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1 200659387 DVONXQHAMGAQTF-UHFFFAOYSA-N 389.503 4.390 30 1 GIEF N#Cc1ccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)cc1 28645272 KZLIJGNNWZPCNZ-UHFFFAOYSA-N 397.360 4.041 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl 40953914 CTQSNPKKMKOJOO-XYZCENFISA-N 380.271 4.380 30 1 GIEF CC[C@H](C)N(C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)[C@@H](C)CC 43019006 RXWITBVOSKAWTE-KFHYGCGQSA-N 381.904 4.005 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3nccs3)cc2)cc1 113238893 BDEILZTUZZIPHX-KRWDZBQOSA-N 390.508 4.189 30 1 GIEF CCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CC(C)(C)C 144046324 KMIQSVBRPCAIDW-ZHACJKMWSA-N 386.540 4.064 30 1 GIEF C[C@@]1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172700 KOZPLNIEFJSSHL-SFHVURJKSA-N 389.308 4.221 30 1 GIEF N#Cc1cc(-c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)ccc1N 587248672 DXDHJEIHNFULDB-UHFFFAOYSA-N 381.155 4.465 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2ccsc12 587898311 GDOIFBBUKBIOOW-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C=C(C)C)[C@@H]1OC(C)=O 2356441576 XFGXVQDLQPBOBU-OCJJITGQSA-N 376.493 4.014 30 1 GIEF C=NC(C)(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(N=C)[C@@H]3CC[C@](C)(N=C)[C@H](O)[C@@H]32)O1 2356488381 KIDCZDGCDOAZDY-MUNAFPQKSA-N 389.584 4.119 30 1 GIEF CC(=O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]12C 2356545589 VWSIRBHDCATCTC-FCIYXJNOSA-N 376.493 4.015 30 1 GIEF COc1ccc(CSc2nc([C@@H](C#N)c3cccc(F)c3)c(C)c(=O)[nH]2)cc1 103299806 LALFZVCPMDXDHN-SFHVURJKSA-N 395.459 4.174 30 1 GIEF CC1=C2NC[C@@H]3[C@H](CC[C@]4(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]34)[C@@]2(C)CCC1=O 26396773 WKVCWVDKNDNMPA-QOTKVPJXSA-N 386.580 4.206 30 1 GIEF COc1ccc(Oc2ncccc2/C(=N/O)N[C@@H]2CCc3ccccc32)cc1 72184915 KMGGFQIPBDECML-HXUWFJFHSA-N 375.428 4.295 30 1 GIEF Cc1ccc(F)cc1NC(=O)C(Br)(C(F)(F)F)C(F)(F)F 68574715 IWVBDTIDBCVBSX-UHFFFAOYSA-N 382.073 4.331 30 1 GIEF biogenic COc1ccc(Cl)cc1C#Cc1cc(OCc2ccccc2)ccc1C(N)=O 587901846 WHCQTYBJMYLXSW-UHFFFAOYSA-N 391.854 4.426 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1cccc(Br)c1)CC2=O 587456662 ACHHLZMOOGSHMW-LJQANCHMSA-N 389.245 4.167 30 1 GIEF COc1ccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587735258 VHNRPOIWWYRKGL-BLVKFPJESA-N 389.268 4.288 30 1 GIEF C/C(=N\Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1 4595629 ANYPJMIYSNPMPB-LPYMAVHISA-N 388.313 4.374 30 3 GIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857649770 SVPBWNODTIJLNU-MAUKXSAKSA-N 386.831 4.140 30 1 GIEF COc1cc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)ccc1O 49803463 DBKNCZHFQQYVGW-JXMROGBWSA-N 384.428 4.225 30 1 GIEF N#Cc1ccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)cc1 95593606 HNBXKKOBPMXOFD-UHFFFAOYSA-N 377.473 4.148 30 1 GIEF O=C1C(c2ccccc2)=C(c2ccccc2)[C@H]2[C@H]3CC[C@@H](C3)[C@@]12N1CCOCC1 169345533 NRXXSMAFBLJAKG-ROBHXDBVSA-N 385.507 4.297 30 1 GIEF C#CCOc1c(CC=C)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587398176 CJNIOCMDYNFIPL-NRFANRHFSA-N 391.467 4.423 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C#N)C1 587517351 LNJFWQFOQHAGKS-MWTRTKDXSA-N 396.487 4.050 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cn2ccc(Cl)cc2n1 587889626 PUSGKFXBWWOARK-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(-c2sc3cc4c(cc3c2C#Cc2cncn2C)OCO4)cc1 61948087 YKXQRCVZUOOZID-UHFFFAOYSA-N 388.448 4.439 30 3 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O 195508877 WMGWWFHPPNGBBT-SNSZZYRPSA-N 376.493 4.014 30 1 GIEF Cc1noc(C)c1C#Cc1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1 653842871 UJXGINAWSVVWHR-UHFFFAOYSA-N 393.414 4.427 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1C 587880357 JYUYXCKSLUPVPW-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=C2C[C@H](CC#N)O3)N1 587729390 CPGUIARQUHILQA-AGMRTUQYSA-N 391.284 4.458 30 1 GIEF Cc1ccc(COc2cccc(C(=O)C3=C(O)CCCC3=O)c2[N+](=O)[O-])cc1 1857592011 SZUCMFOFSRCRFD-UHFFFAOYSA-N 381.384 4.230 30 1 GIEF CCCCCCCCCCNC[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857638451 BTVCFUJYDBEEBO-NRFANRHFSA-N 394.510 4.174 30 1 GIEF N#Cc1cccc(Nc2noc3c(C(=O)Nc4cncnc4)c(Cl)ccc23)c1 40940364 RIYDQAAHSMDBSY-UHFFFAOYSA-N 390.790 4.139 30 1 GIEF CC[C@H](C)NC(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(C#N)cc1 82159720 WKVMFHFOPOOGEU-HNNXBMFYSA-N 377.492 4.288 30 1 GIEF CCCOCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccncc1 104006649 NJIFFKIQSQHFLZ-VZFXBBDVSA-N 398.503 4.496 30 1 GIEF CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)NCC(=O)O 198907307 RSALGWUHTXNNMX-KTKRTIGZSA-N 396.572 4.341 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(S)cc(S)c1 587896899 RDHHYCGOGFHVDB-UHFFFAOYSA-N 382.337 4.281 30 1 GIEF CCOC(=O)c1[nH]c2c(Cl)ccnc2c1C#Cc1cc(Cl)ccc1OC 587911787 RGCWERVXJHXQNS-UHFFFAOYSA-N 389.238 4.455 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncc(I)cc1C 587917728 RPOHKPPTGMVVMI-UHFFFAOYSA-N 383.616 4.056 30 1 GIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCCCC#N)c1ccc(C#N)cc1 963608481 LHBKADJGJBCFLE-BXKMTCNYSA-N 389.499 4.437 30 1 GIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(OC)cc3)cc2)ccn1 1772613744 PKNPQHCGJUFTIZ-LFYBBSHMSA-N 388.423 4.138 30 1 GIEF COc1ccc(-c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c(O)c2)cc1OC 587928042 WVBKEVLRLAWHJC-UHFFFAOYSA-N 396.406 4.363 30 1 GIEF N#CC[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339003 QXZFBBMAAKBHJF-GMAHTHKFSA-N 389.382 4.405 30 1 GIEF CCCNCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878858 BEUUHGMTZWKOAO-UHFFFAOYSA-N 389.326 4.203 30 1 GIEF CO[C@H]1CN/C(=N\c2ccc(CCNc3nc4ccccc4s3)cc2)S1 49034374 UDTBAIAPAQCENG-QGZVFWFLSA-N 384.530 4.247 30 1 GIEF C[C@@H](c1ccccc1)N(CC#N)[C@H]1CCC[C@]1(O)/C=C/c1ccc2c(c1)OCO2 73276243 GVQFQTXGAMOOME-DBEHEBMESA-N 390.483 4.299 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@H]1C(=O)Nc2cc(Cl)ccc21 169724594 XMOQMMAKCIXIKM-ROMLKLQISA-N 377.916 4.024 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2cc(O)[nH]c2c1 587895657 JBHPTRJLYQKZGV-UHFFFAOYSA-N 391.229 4.030 30 1 GIEF N#Cc1c(N2CCNCC2)c2sc3ccccc3c2n2c1nc1ccccc12 1772611032 GVHXGIKEGBMTRS-UHFFFAOYSA-N 383.480 4.137 30 1 GIEF CCCCCCCCCCCCCC=C[C@H](O)[C@@H](N)COP(=O)(O)O 2356738218 DUYSYHSSBDVJSM-ROUUACIJSA-N 379.478 4.041 30 1 GIEF CCCCCCCCN1[C@@H](CC(=O)OCC)c2cc(F)ccc2S1(=O)=O 38143029 MEYGMGXRZHESBX-KRWDZBQOSA-N 385.501 4.185 30 3 GIEF N#Cc1ccc(NC(=O)c2ccc(SC3CCCCC3)nc2)c(C(=O)O)c1 28821797 BGHZOBGONCNPBW-UHFFFAOYSA-N 381.457 4.329 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccccc2C)C1 87723285 LKNDWNGHBUERDE-KRWDZBQOSA-N 388.305 4.345 30 1 GIEF Cc1nc(N(C)c2cccc(OCCCCCC(=O)NO)c2)c2ccccc2n1 653722036 OGZRMDYDYUYDBD-UHFFFAOYSA-N 394.475 4.151 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587819174 HAXNFJYFABOQNA-WLRWDXFRSA-N 378.285 4.429 30 1 GIEF Cc1cc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1F 587329253 DJOWVSGMFDHLSD-JTHBVZDNSA-N 394.373 4.432 30 1 GIEF CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(C)cc3C)c2C)C1=O 1857621794 NUBQUSBUAMLXJD-UHFFFAOYSA-N 378.472 4.061 30 1 GIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 101938745 LNFYZPORBKQNED-HXTJDARSSA-N 385.460 4.465 30 1 GIEF CC(C)=CCC[C@@]1(C)O[C@@H]1Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 2356557301 JAUZQRJQWSAESM-AUSIDOKSSA-N 382.456 4.481 30 1 GIEF O=C(Nc1ccccc1)c1ccnc(NC(=O)[C@@H](CS)Cc2ccccc2)c1 87722861 OUZYRXPHTDLQMZ-GOSISDBHSA-N 391.496 4.061 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3cc(Br)cnc3F)nc2c1 587178291 ZKHXDOUFJKDCCS-UHFFFAOYSA-N 396.017 4.161 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1noc([C@H]2CCCN2)n1 587903333 ZVRRPERYGYEDTK-GOSISDBHSA-N 379.847 4.223 30 1 GIEF COc1cc2c3c(c1)O[C@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)[C@@H](C2)C3=O 587419397 FXYJGCMOJXDZEX-QOKNQOGYSA-N 391.320 4.219 30 1 GIEF Cc1ccc([C@]2([C@@H](F)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587558882 XXPCUJFCJSFJIE-SXWKCWPCSA-N 389.382 4.419 30 1 GIEF CC(C)N=C(N)c1ccc(OCCNc2ccnc3cc(Cl)ccc23)cc1 1857537671 ZVMATVMDCIMMEK-UHFFFAOYSA-N 382.895 4.493 30 1 GIEF Cc1ccc2nc(NC(=O)C(=O)[C@H](C#N)c3nc4ccccc4s3)sc2c1 6490970 UVGQCQNVEBLCAY-NSHDSACASA-N 392.465 4.029 30 1 GIEF Cc1nc(Nc2c(Cl)cc(C#N)c(Cl)c2Cl)c(=O)n([C@@H](C)C2CC2)n1 49035846 YHYKEAJHBMENHP-ZETCQYMHSA-N 398.681 4.493 30 1 GIEF C[C@@H](NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1 68573571 YOJJUYKWVZMCQM-SSDOTTSWSA-N 382.226 4.473 30 1 GIEF biogenic C=CCc1cccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c12 586954593 DHAIVXREFQYFLB-UHFFFAOYSA-N 387.892 4.006 30 1 GIEF CC(=O)O[C@H]1/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)CC[C@@H]2[C@@H](/C=C\C1=O)C2(C)C 17210578 VRGIDOAPYHTMND-GMSKMGOGSA-N 388.504 4.324 30 1 GIEF C=CCc1cc(NC(C)=O)c(O)c(-c2cc(CC=C)c(O)c(NC(C)=O)c2)c1 1857593478 YKWNPZQUEDTUOU-UHFFFAOYSA-N 380.444 4.139 30 1 GIEF N#Cc1nc(CCCNCC(F)(F)F)cc(-c2cccc(C(F)(F)F)c2)n1 64503772 ZJFWVNHALIHVNI-UHFFFAOYSA-N 388.315 4.119 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 103993397 JTGSLLDHURVYSF-PBEQFFAXSA-N 391.851 4.426 30 1 GIEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2N1 587127131 RXHRVRJYMXQGJB-MADCSZMMSA-N 380.761 4.259 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(NC(C)=O)c1 587904196 FHLLMPQWQUWOOZ-UHFFFAOYSA-N 378.653 4.469 30 1 GIEF CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@@]54[C@@H]3[C@H](O)C[C@@H]12 2356603555 KYAONONRIXUXQW-WWANOOMGSA-N 396.527 4.489 30 1 GIEF Cn1nc(-c2ccccc2)c(C(=O)/C=C/c2ccccc2)c(N2CCCCC2)c1=O 17196016 ODISEHHLLDQKIP-FOCLMDBBSA-N 399.494 4.334 30 1 GIEF CC[C@@H](C)Nc1ncc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)n1 82158817 IPXYMZQYNSCKHG-MRXNPFEDSA-N 385.471 4.156 30 1 GIEF CCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1 96282972 FWOZHBMXSKBHCU-ICSPAVNMSA-N 382.441 4.104 30 1 GIEF C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O 238768493 DLLCYEYTXHAUTA-JAFIQBFTSA-N 376.493 4.302 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C=C2C(C)(C)C)N1 587824171 VAOZFGWEMWFEGF-NSPYISDASA-N 378.285 4.429 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 587965666 CIQFIFCOWKSINF-SREVYHEPSA-N 386.205 4.438 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)C(C)=CCC=C(C)CC[C@H]2O 2356705078 SWIRISSVHVYDLI-KEZQHZCBSA-N 376.493 4.014 30 1 GIEF Brc1ccc(CO/N=C2/c3ccccc3OC[C@H]2n2ccnc2)cc1 34656179 ZBQXUHIXBHSCPA-LLWUOSFCSA-N 398.260 4.200 30 1 GIEF COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2cccc(C#N)c2)n1 40933485 KFESYEBTUKWAGQ-UHFFFAOYSA-N 385.402 4.075 30 1 GIEF C=C(C)[C@@H]1Cc2c(c(O)cc3oc4cc(O)c(CC=C(C)C)c(O)c4c(=O)c23)O1 62225493 SEGCUVJLNASWOR-INIZCTEOSA-N 394.423 4.451 30 1 GIEF biogenic,in-vivo N#Cc1c(N)sc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587614034 QNDAWBZOZUFITB-DYVFJYSZSA-N 398.827 4.264 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc12 587888648 LDPMNFMURGHWTI-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CCCC(=O)Nc1ccc(C#Cc2cc(Cl)ccc2OC)cc1C(=O)OC 587901993 DLJIEGWSHSWMGT-UHFFFAOYSA-N 385.847 4.274 30 1 GIEF C[C@@H]1CCc2cc(-c3ncccc3C#N)ccc2N1C(=O)c1ccc(O)cc1O 653662275 KZUMTKNLJKJSBD-CQSZACIVSA-N 385.423 4.013 30 1 GIEF CN1CCC[C@H]1CCNc1nc2cc(/N=C(\N)c3cccs3)ccc2s1 58487022 IZUZWABUQJOJND-AWEZNQCLSA-N 385.562 4.291 30 1 GIEF N#Cc1ccccc1COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1 64548409 QJENBLAIQKISIC-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)O2 15211366 BVNKWNRETUIZFZ-RNODOKPDSA-N 386.444 4.351 30 1 GIEF biogenic CCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 195272035 NKAVNSUWKMRUEF-PDERJYMOSA-N 397.559 4.232 30 1 GIEF O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1ccc(-c3ccccc3)cc1)C2 96933611 RCFCAPBMLYJPNJ-UHFFFAOYSA-N 386.451 4.061 30 1 GIEF COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736016 YCDOYIKITLUQPC-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF COc1cc2c3c(c1)O[C@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)[C@@H](C2)C3=O 587419368 FXYJGCMOJXDZEX-GMBSWORKSA-N 391.320 4.219 30 1 GIEF Cc1ccc([N+](=O)[O-])cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875282 QPVDBXHSDZSVNM-UHFFFAOYSA-N 391.254 4.115 30 1 GIEF N#Cc1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877522 OGSBNGJWCIZJQQ-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF COc1ccc2[nH]c3cc(NC(=O)Nc4ccc(C#N)cc4)ccc3c(=N)c2c1 1772635634 KPPPUCIQWSETEB-UHFFFAOYSA-N 383.411 4.325 30 1 GIEF CC(C)N(CCc1c[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1 13528198 ILAZEUQGANOTAY-VAWYXSNFSA-N 377.488 4.140 30 1 GIEF Cc1ccc(COc2cccc(C(=O)C3=C(O)C[C@@H](C)CC3=O)c2[N+](=O)[O-])cc1 1857606808 LNXJGYPMLXJQLP-CQSZACIVSA-N 395.411 4.476 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC#N)N1 587734610 RTUGCEIJMJHBDN-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF N#Cc1cc2nc([C@H](CN)Cc3ccc(Cl)cc3)[nH]c2cc1C(F)(F)F 587070507 OYIZFJIXAAGRBX-LBPRGKRZSA-N 378.785 4.392 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2c1 587015805 BNGVWZUJHHNLGF-GFCCVEGCSA-N 375.251 4.172 30 1 GIEF N#Cc1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587154923 VJBSVYVGDURZHT-UHFFFAOYSA-N 392.415 4.041 30 1 GIEF N#Cc1cc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587558427 SDONAIHRZKNPSU-GHTZIAJQSA-N 379.318 4.245 30 1 GIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(OC)c(OC)c1 6206549 KQHYUKDHQXMGCL-AVRDEDQJSA-N 380.440 4.023 30 1 GIEF C[C@]12CCC(=O)C[C@H]1CC[C@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27619193 LNIOBQJVCREXJD-HKVRRCPNSA-N 382.500 4.467 30 1 GIEF COc1ccc(N2/C(=N/c3ccc(F)cc3)SC[C@@]2(O)C(F)(F)F)cc1 653870754 SOCOVLGTHVUDMK-GRVPHDJPSA-N 386.370 4.326 30 1 GIEF Cc1ccc2c(N)ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587889465 WPPMMFHTFZESNN-UHFFFAOYSA-N 398.293 4.143 30 1 GIEF N#Cc1nc2nc(-c3ccc(-c4cc(Cl)ccc4Cl)o3)nc-2[nH]c1C#N 587051600 PSCPNYDEVDZZCN-UHFFFAOYSA-N 381.182 4.282 30 1 GIEF O=C(O)c1cccc2c(C(=O)C(F)(F)C(F)(F)F)c(C(F)(F)F)[nH]c12 587638489 YTHJGZWDJDUNFC-UHFFFAOYSA-N 375.171 4.265 30 1 GIEF N#CCc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885927 XCUNOKATKCFRJT-UHFFFAOYSA-N 396.277 4.251 30 1 GIEF C=C(C)COC1=CC(=O)/C(=C2\NNC(C)=C2c2ccc(Br)cc2)C=C1 13125497 RHUGWEZUKBGQFW-JZJYNLBNSA-N 399.288 4.158 30 3 GIEF CCCn1nc(/C(O)=N/c2sc3c(c2C#N)CCCC3)c2ccccc2c1=O 2628362 LZHGDOAKXYXAJU-UHFFFAOYSA-N 392.484 4.255 30 1 GIEF CN1[C@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152012 RESZDJROOFXNAI-SFTDATJTSA-N 375.472 4.327 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CC/C=C(\C)[C@@H](O)CC1 238789147 YDCIWGCXNIKFHT-UTQAILNTSA-N 378.509 4.033 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587605260 YQHNGHNJQWARLY-NFBKMPQASA-N 376.408 4.204 30 1 GIEF COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccc(C#N)cc1 1772578810 SDJZATPJKQQABN-UHFFFAOYSA-N 395.418 4.370 30 1 GIEF CC1=CC([C@@H]2Nc3ccccc3C(=O)N2C)=C/C(=C/Nc2ccc(C)cc2)C1=O 1857745279 UYOSHEFKNTYGAV-INTAXFPDSA-N 385.467 4.270 30 1 GIEF CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 13737948 FFRHRLXRJVZSBS-KCQAWASRSA-N 386.580 4.158 30 1 GIEF CC(C)N(C[C@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(C)C 28891089 HYYLLMYUYIRUIE-GLBTYYSXSA-N 381.516 4.441 30 1 GIEF CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)[C@@H]1CC 40395634 XJOVYQMBZRDWAX-HNNXBMFYSA-N 377.481 4.283 30 1 GIEF C=CCc1c(C(=O)NCC23CC4CC(CC(C4)C2)C3)[nH]c2ccccc2c1=O 45301396 TYEGMNBCGNJPQV-UHFFFAOYSA-N 376.500 4.203 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCCCC1 95666913 YFAJMOYVLWIEEW-ZRBLBEILSA-N 392.474 4.252 30 1 GIEF COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(O)c(CN(C)C)c2)cc1 103231942 ORSRPOQZLNTUPL-WQWSSVTMSA-N 379.456 4.200 30 1 GIEF CC1(C)OB(c2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)OC1(C)C 221593453 RJWXSWDTSCCVME-UHFFFAOYSA-N 381.672 4.326 30 1 GIEF N#CC[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573771 XJDZDDTVHDHGQD-UGKGYDQZSA-N 375.355 4.302 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=N/Nc2ccccc2)N1 587746902 ISCNNLPOWUDWOT-VVRPTPHCSA-N 376.273 4.436 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N(C)Cc2ccccc2O)c1 587910234 QMBWJCKEAUMNIU-UHFFFAOYSA-N 394.858 4.054 30 1 GIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)ncn2CC 587911190 AFZZGPPTSOKEKQ-UHFFFAOYSA-N 382.847 4.295 30 1 GIEF C=C1C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@H]2OC(C)(C)O[C@H]12 2356433978 AHEMAAQOINXZNG-IKSZMOMXSA-N 394.552 4.228 30 1 GIEF C=C1CCCC(C)(C)[C@H]1C[C@@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356798257 PAVNSMWGUPTGRK-VQTJNVASSA-N 378.465 4.215 30 1 GIEF Cc1cc([C@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F 587713002 AXJKCVIITVSOKC-VOJFVSQTSA-N 380.232 4.012 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(/C=C/C(=O)O)c1 587915894 ZVCHRWWXDYMJFO-WEVVVXLNSA-N 378.758 4.448 30 1 GIEF CC[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169300336 CMIRZOSWWZPOEV-UIICQIBQSA-N 392.528 4.064 30 1 GIEF Clc1ccc(C#Cc2nc(NCCc3ccccc3)c3ncnc-3[nH]2)s1 1857595818 ZJBSNCPQNNTTRY-UHFFFAOYSA-N 379.876 4.074 30 1 GIEF COc1ccc(NC(=S)N/N=C(\C)c2ccc(Br)cc2)cc1 7014244 BQPCHQAPGCIGGI-YBFXNURJSA-N 378.295 4.168 30 1 GIEF Cc1cc(Cl)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877462 LTYZFZGVKPSIGD-UHFFFAOYSA-N 382.674 4.371 30 1 GIEF COc1cc(/C=N/CCNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 1772598661 TUROGEOTLUMBQH-YDZHTSKRSA-N 399.878 4.445 30 1 GIEF CC1(C)CC=C(c2cc(C(C)(C)O)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1 103290013 WHJBTHUQFJGHKS-UHFFFAOYSA-N 378.476 4.355 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccnc4Cl)[C@@H]3C[C@H]12 103202574 VTSWFAJYAHZUBP-OGQBPTMYSA-N 389.879 4.204 30 1 GIEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@@H]3C2=CO1 2356544781 CWVIMHNAZVLFBM-GIWBLDEGSA-N 384.472 4.347 30 1 GIEF C=C(C)[C@H]1CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@@]1(C)CCC(=O)O 14817258 ITAFFLUPVGOBTE-GTJPDFRWSA-N 376.449 4.131 30 1 GIEF biogenic CCCCCCCCNC1=NC(C)(C)NC(NCc2ccc(Cl)cc2)=N1 49867237 TWFYQJUATOXDBT-UHFFFAOYSA-N 377.964 4.431 30 1 GIEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1 40849079 XISRIURBJYISOB-LFYBBSHMSA-N 386.245 4.438 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@@H]4CC(=O)O[C@H]3O[C@H]4OC(C)=O)[C@H]12 238732517 KUMXKDACHVUJFQ-VIBAQTNKSA-N 376.493 4.210 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3O[C@@H](CC#N)C[C@@H]32)N1 587735725 XLPWULHBARNPMI-JPJOXFKNSA-N 393.300 4.189 30 1 GIEF COc1ccc(Cn2c(C#Cc3cc(Cl)ccc3OC)ccc2C(=O)O)cc1 587911937 YUTUESCVGIDSBS-UHFFFAOYSA-N 395.842 4.305 30 1 GIEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(F)cc2)cc1OC 169308644 LBMJWZBTYOBSNN-CQSZACIVSA-N 390.462 4.173 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169361321 NKAVNSUWKMRUEF-ZYAKCHBASA-N 397.559 4.232 30 1 GIEF O=c1[nH]c2ccccc2c(=O)n1CC1CCC(/C(O)=N/C2CCCCCC2)CC1 2952584 OINBWKKUJOBROS-UHFFFAOYSA-N 397.519 4.176 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3F)ccn2)cc1 72185672 FTLSROCMJNLGTG-UHFFFAOYSA-N 381.407 4.337 30 1 GIEF N#C[C@@H](c1cccnc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73409455 VMIOHGAYYPWESB-IBGZPJMESA-N 386.842 4.149 30 1 GIEF COC(=O)[C@@]1(OC(C)=O)C[C@@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 85957149 GBAYHCBQSSWKTG-BPXOFGINSA-N 390.520 4.073 30 1 GIEF in-man 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(OC)cc1 103223701 FEDLKFIMCHFAEO-SFOXMAJZSA-N 384.472 4.165 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2cccc(F)c2)cc1 137940493 UPXZFQIVOSLMIU-AWNIVKPZSA-N 398.411 4.195 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587191483 PUUQQJQJFBYZEH-SECBINFHSA-N 387.193 4.245 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ncc(Cl)cc12 587889035 QPLNXCPPHHRINE-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(/C=C2\CN(C)C/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772614583 UEFRPMPGLXAAKZ-YPOGWSRFSA-N 397.906 4.045 30 1 GIEF CC/C=C1/C(=O)[C@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 195418280 VDSYKNKWFOBZEA-NLHDGUCZSA-N 380.484 4.329 30 1 GIEF C[C@H](O)Cc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299836920 IPIVDWUYUIUFPU-NSHDSACASA-N 386.377 4.122 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C#CC(=O)c1ccccc1)(c1ccccc1)O2 587404239 CSGVQPFJTNQJGS-VWLOTQADSA-N 381.431 4.324 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(c1)CN(C(=O)OC(C)(C)C)CC2 587909892 BVJREGPOIIEWSC-UHFFFAOYSA-N 398.890 4.437 30 1 GIEF Cn1nnc(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1C(F)F 587129200 TWFVTQQZKOQWCW-UHFFFAOYSA-N 385.218 4.334 30 1 GIEF N#Cc1c(F)cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587557848 PDMFRQAIYLGRSW-NQIIRXRSSA-N 379.318 4.245 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@@]21C=CN(CC#N)c2ccc(Cl)cc21 963258129 NNCDVOLOKZDOBG-HXUWFJFHSA-N 386.282 4.249 30 1 GIEF N#Cc1ccc(Nc2nccc(OCc3cccc(Br)c3)n2)cc1 1772648342 JQVAMZLIRTYPAD-UHFFFAOYSA-N 381.233 4.433 30 1 GIEF O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Cl)ccc2O)cc1 1500303 AQTTXDLVSDJRLB-VXLYETTFSA-N 393.877 4.054 30 1 GIEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@H](C(C)(C)O)O[C@H]1C3 14927549 KQYZOQQWBTXSDF-JXALWOEJSA-N 398.499 4.269 30 1 GIEF biogenic COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@@H]2CCCCC[C@H]2S3)cc1 28948943 PFOJNWNAPBUPNV-HZPDHXFCSA-N 399.541 4.379 30 1 GIEF CSc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccn2)cc1C 72183701 HIDLHIKCGCIHIX-UHFFFAOYSA-N 380.473 4.225 30 1 GIEF C=C(C)/C=C\CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 238771577 TWFNLAIVDCJHFZ-SFFCAUCYSA-N 396.439 4.194 30 1 GIEF C=CCOc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 473124592 NMOKSIWTONGRSL-KRWDZBQOSA-N 381.472 4.029 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2[nH]c(O)cc2c1 587896434 UCWVZCAVQHOXRK-UHFFFAOYSA-N 391.229 4.030 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(CC(=O)O)c1 587900678 PADVYKPPZWCRIS-UHFFFAOYSA-N 379.637 4.138 30 1 GIEF COC(=O)Cc1cc(Br)cc(C#Cc2cc(Cl)ccc2OC)c1 587904680 UJIYOHWRAJRZBN-UHFFFAOYSA-N 393.664 4.226 30 1 GIEF COC(=O)COc1ccc2cc(C#Cc3cc(Cl)ccc3OC)ccc2c1 587908366 ZWSZOYFGTLMBNK-UHFFFAOYSA-N 380.827 4.453 30 1 GIEF COC(=O)C=C(CC[C@@H]1[C@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@]12C)COC(C)=O 2356680867 XBKXMAGXISUQHP-DZCCDHAISA-N 390.520 4.263 30 1 GIEF CC=CC1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356737975 ORJQJZWWJUNMQV-QMHWCDLVSA-N 384.472 4.347 30 1 GIEF COc1cc2c(C#Cc3cccnc3)c(-c3ccsc3)oc(=O)c2cc1OC 61969012 VTZXNKGTSVLQBZ-UHFFFAOYSA-N 389.432 4.334 30 3 GIEF CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)c2ccc(C#N)cc2)C=C1C 2356479953 KECYXFXLEPKNLR-HBMCJLEFSA-N 382.504 4.096 30 1 GIEF C=C(C)[C@@H]1Cc2c(cc3oc(=O)c(-c4ccc(OC)cc4)c(O)c3c2OC)O1 14516795 ZDCJFDSEGJQOLJ-HNNXBMFYSA-N 380.396 4.062 30 1 GIEF biogenic N#Cc1ccc(N(CC(=O)NCCc2ccccc2)CC2CC2)c2ccccc12 45322116 MFVNFGWHUXRKDC-UHFFFAOYSA-N 383.495 4.287 30 1 GIEF O=C(/C=C/c1ccc2c(c1)Cc1sc(Nc3ccc(F)cc3F)nc1-2)NO 96923422 PGGMXEAKTUEIOT-QHHAFSJGSA-N 385.395 4.255 30 1 GIEF O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Cl)c1 254075904 GRVAQRJHHUVDRV-UHFFFAOYSA-N 384.844 4.348 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc([N+](=O)[O-])c2)cc1 653873783 JFADXCSHJRDXKU-OUKQBFOZSA-N 394.390 4.336 30 1 GIEF N#CC[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567843 FKFBILMSLMKHOW-OFNKIYASSA-N 382.375 4.035 30 1 GIEF Cc1ccc(-c2nnc(SCc3nc4cc(C#N)cc(Cl)c4[nH]3)n2C)cc1 586964998 HHJLKOAPWBYGSQ-UHFFFAOYSA-N 394.891 4.484 30 1 GIEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)o1 587733984 QHLVOSAAKGOKHI-XTZNXHDOSA-N 377.257 4.490 30 1 GIEF COc1cc(/C=C/C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc(OC)c1OC 587279379 HSLGEMXWJVRGOO-QPJJXVBHSA-N 383.356 4.263 30 1 GIEF O=C1NC(=Nc2ccc3oc(=O)ccc3c2)S/C1=C/c1ccc(Cl)cc1 1857565307 VJCSKCRTROHSRP-CXUHLZMHSA-N 382.828 4.338 30 1 GIEF CN1[C@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 28825431 RESZDJROOFXNAI-CBQGHPETSA-N 375.472 4.327 30 1 GIEF C=CCc1cc(OC)c(O[C@@H](C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 40874237 LERPDWSXPKAVPB-AWEZNQCLSA-N 386.444 4.100 30 1 GIEF CCc1csc(N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C#N)n1 95898019 BSLWMNUZKTYKPD-PWRODBHTSA-N 393.487 4.368 30 1 GIEF CC[C@H](C)C[C@@H](/C=C/C[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 238760664 HPXFIIBNZHDRNG-MNWAISOQSA-N 380.481 4.203 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]2(C)O 299816882 WMGWWFHPPNGBBT-CUXKYVRBSA-N 376.493 4.014 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(/C=N/Nc2ccccc2)N1 587746901 ISCNNLPOWUDWOT-LLHLWDMHSA-N 376.273 4.436 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCF)cc1 587892139 LMUXMQKJYZFGJT-UHFFFAOYSA-N 380.246 4.052 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3ncccn3c2C=O)cc1 587906828 ULBRSCROXMWWEP-UHFFFAOYSA-N 387.826 4.271 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(F)c(I)c1 587917795 TYXXTOAAHOQIAB-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF Cc1sc2c(c1C)CCN[C@]2(CCC1OCCCO1)c1ccc(C#N)cc1 963014316 UUARBFFUSQJGLO-JOCHJYFZSA-N 382.529 4.169 30 1 GIEF CCC/N=C1/CC(C)(C)CC(=O)/C1=C(/O)CCCN1C(=O)c2ccccc2C1=O 1779851122 NXZXTWJFUBZRAU-YRAIXYRTSA-N 396.487 4.115 30 1 GIEF COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1 40845723 VPJNSUUMEHUYEQ-UHFFFAOYSA-N 392.465 4.073 30 1 GIEF COc1ccc(Cl)cc1C#CCc1nn(C(=O)OC(C)(C)C)c2ncccc12 587900792 VQEJYUNROLEOOX-UHFFFAOYSA-N 397.862 4.471 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c[nH]c(C)c(OCc2ccccc2)c1=O 587908680 ABALAIJRAXDQER-UHFFFAOYSA-N 379.843 4.324 30 1 GIEF Cc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587893983 NIDUUTYBVSORIV-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF COc1c2occc2c(OC)c2c(/C=C(\C)N3CCCC3)c(C#N)c(=N)oc12 64448012 LPIZJFXOXWSPAX-IACLPIIDSA-N 379.416 4.004 30 1 GIEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)OC1)[C@@H]2c1ccc(-c2ccccc2)cc1 146126409 QNTPLAVOJKUDEV-OAQYLSRUSA-N 385.463 4.495 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)C=NOC[C@H](O)COCc1ccco1 299814134 BGSGDWJKMVQQEV-DWLFOUALSA-N 389.492 4.037 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1C(=O)O 587878895 XZOUZECQVSLOPL-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587191821 SBLYJLGNXWIUOK-SECBINFHSA-N 386.205 4.035 30 1 GIEF N#CC[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339006 QXZFBBMAAKBHJF-JTHBVZDNSA-N 389.382 4.405 30 1 GIEF Cc1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n[nH]1 587883453 LRALFGYLYLPPHV-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF CCCc1[nH]nc2c1[C@@H](c1ccc(C#N)cc1)c1c(nc3c(c1N)CCCC3)O2 1772642528 CFAWELXOYYPOOW-GOSISDBHSA-N 385.471 4.376 30 1 GIEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(O)c1 13802088 WEYKBNXSBLQOIY-GOSISDBHSA-N 384.907 4.417 30 1 GIEF CC1(C)CN(Cc2ccccc2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 35322715 SGVUYXVVBNOJLA-SFHVURJKSA-N 388.389 4.393 30 1 GIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)ccc1O 101044588 IPOYQTINLZFAKT-NUUTUOHJSA-N 382.412 4.156 30 1 GIEF CCCC#CC#C[C@@H](O)CCCCCC/C=C/C#CC#CCCC(=O)OCC 238769835 FEQWWLBNVBPZBI-PRSVDJLGSA-N 380.528 4.401 30 1 GIEF COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736018 YCDOYIKITLUQPC-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF Cc1cccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817599 CXBIZGLRTUXKKZ-ODYMNIRHSA-N 376.269 4.455 30 1 GIEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1ccc(O)c(-c2ccccc2)c1 587926344 NDFAGJZSGJXNRC-UHFFFAOYSA-N 379.412 4.054 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(OC)cc12 1857590774 IBVPFUOZHDCKQL-TZIWHRDSSA-N 397.858 4.114 30 1 GIEF COc1ccc(C(=O)/C=C/c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)cc1OC 1857749861 ROFXJBJMKPEHEA-BQYQJAHWSA-N 394.427 4.007 30 1 GIEF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)CNCc3ccc(C#N)cc3)C[C@@H]1O2 95556713 APYHOIIVUFRATC-OHEPNIRZSA-N 390.483 4.190 30 1 GIEF CCO/C(O)=C1\C(C)=Nc2nc(-c3cccs3)nn2[C@@H]1c1ccc(C#N)cc1 103541846 BNUSPWOGLDEVGF-FDCFBWIESA-N 391.456 4.380 30 1 GIEF Cc1ccc(N2CCc3ncnc(NCc4ccc(C5CC5)cn4)c3C2)c(C#N)c1 148787157 UZBQPRXVKUBNPY-UHFFFAOYSA-N 396.498 4.104 30 1 GIEF CCCCCCCC[C@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653821675 MUOAMAUOYSSLJG-IBGZPJMESA-N 379.521 4.003 30 1 GIEF CC(C)=CCC[C@@]1(C)O[C@H]1Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 2356557302 JAUZQRJQWSAESM-WMZHIEFXSA-N 382.456 4.481 30 1 GIEF CCC=CC[C@H](C=C[C@@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356579861 FZOZVCFDRURPGE-NJDAHSKKSA-N 388.504 4.492 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 3932209 WGXIPTXZHSOQQB-VPOPLMJOSA-N 386.580 4.112 30 1 GIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@@H]12 2356534277 ITJGGQBNZBMBLH-VBCWZRPASA-N 392.536 4.149 30 1 GIEF CC[C@]1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21 45483744 UUVHMWSDFOHHCZ-QFIPXVFZSA-N 391.496 4.272 30 1 GIEF COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)c(OC)c(OC)c3)cn(C)c2c1 653903302 CQULIEKWLOVEDW-NTEUORMPSA-N 395.455 4.499 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C2=C(OC(C)(C)CC2)c2ccccc21 587413165 QGFJVFIDZVUSIE-DEOSSOPVSA-N 389.451 4.321 30 1 GIEF Cc1ccc(-c2n[nH]cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587880701 YSQZGTKRUXEMQF-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF C[C@@H]1CC(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888137 IKVRIHMJEWAQAN-CYBMUJFWSA-N 386.278 4.394 30 1 GIEF CN1C/C(=C\c2ccc(Br)cc2)C(=O)/C(=C/c2ccc(C#N)cc2)C1 1857631815 KYYCCSBVHYWDTI-XOBNHNQQSA-N 393.284 4.302 30 1 GIEF Cc1ccc(S[C@@](C=O)(NC(=O)OCc2ccccc2)C(F)(F)F)cc1 1654754 AQESYUSLGHYKHF-QGZVFWFLSA-N 383.391 4.471 30 1 GIEF CCCCCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O 85480095 ABKLOAXZFTXYAG-UZLBHIALSA-N 388.501 4.069 30 1 GIEF biogenic Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2cccc(F)c2)cc1 169312707 BEOIPFKZMRWGNE-BJMVGYQFSA-N 395.390 4.214 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)cc2)N1 587734178 TZBXYNPNULWJAN-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF COc1ccc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587735261 VHNRPOIWWYRKGL-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(Cc2cccc(C(=O)O)c2)c1C 587903280 YVEJOLLATAJREE-UHFFFAOYSA-N 394.858 4.308 30 1 GIEF COC(=O)[C@]1(C)CC(=O)C=C2[C@@H]1CC[C@H](C)[C@]2(C)CC[C@H](C)CCOC(C)=O 2356579321 XZRDVUUQUAFZBX-VYVQGQJTSA-N 392.536 4.487 30 1 GIEF O=C1/C(=N/Nc2cccc(Cl)c2Cl)C(O)=Nc2cc([N+](=O)[O-])ccc21 96910603 ICFIZDXPSPBQBH-MOSHPQCFSA-N 379.159 4.154 30 1 GIEF N#Cc1ccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c2c1 586966362 LDJJJNZXNJYYNV-UHFFFAOYSA-N 386.484 4.244 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC#N)c2)N1 587734747 SXEMCIZKTBGXKS-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21 26164532 JSLZRZFWNAZBGM-UHFFFAOYSA-N 385.210 4.067 30 1 GIEF CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccc(C#N)cc3)N2C1=O 13527938 APRRYVXAPDLUIH-IFMALSPDSA-N 398.466 4.118 30 1 GIEF N#Cc1ccc([C@H]2NN=C[C@@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1 6004896 FXGGGUCPVLDNJM-NHTMILBNSA-N 379.419 4.191 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 13651832 QIBVNQVSBBLQKG-FNUPORSCSA-N 396.527 4.388 30 1 GIEF N#C[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1ccccn1 29409315 UKUQITLKOKOEDF-SNVBAGLBSA-N 382.055 4.162 30 1 GIEF C#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@]21C 35565234 CHZJRGNDJLJLAW-XHCYPQPNSA-N 380.528 4.199 30 1 GIEF CCOC(=O)C1=C(c2ccc(C#N)cc2)NC(C)=C(C(=O)SCC)[C@@H]1CC 40892027 LOWSMZCLGKQQGM-INIZCTEOSA-N 384.501 4.016 30 1 GIEF CCc1csc(N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C#N)n1 95897504 QKMFHBPQYBMWJN-HBMCJLEFSA-N 393.487 4.368 30 1 GIEF COc1cc(-c2c(C)cccc2C)ccc1[C@@H](C)C#Cc1c(C)nc(N)nc1N 140074835 YFKWCAHJYXKVLT-AWEZNQCLSA-N 386.499 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(N2CCCC2)c1 587882325 UWALPIWYIYBZPQ-UHFFFAOYSA-N 387.310 4.304 30 1 GIEF COc1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2cn1 587888325 KYQVRLPCZTXTSP-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CC1=C[C@@H]2[C@H](CC(Oc3ccccc3)=C[C@@H]3C(=C(C)C)C(=O)C[C@@H](C)[C@]32O)C1=O 2356330129 OXZPRGOGHWIUHS-GKNPWZKRSA-N 392.495 4.407 30 1 GIEF CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 34800337 IDVIOLNZWSXZGL-REWPJTCUSA-N 388.596 4.474 30 1 GIEF in-vivo CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1Cl 40861077 KLENPAVUVDYVHE-IBGZPJMESA-N 378.877 4.450 30 1 GIEF C[C@]1(c2ccc(C#N)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558185 RBTDDMMJZUQQDV-DENIHFKCSA-N 375.355 4.280 30 1 GIEF CCOc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894774 ZOBWFLBNNMYWKQ-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(O)cc2Br)ccc1O 653813206 WKJYNPUHVVWYNX-DDEVBNQJSA-N 375.218 4.165 30 1 GIEF Cc1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ncccc3c2=O)c1C 1857621165 ZXOGMRALEVLVRZ-OUKQBFOZSA-N 378.435 4.440 30 1 GIEF COC(=O)c1sc2c(c1C(=O)OC)/C(=N/C(C)(C)C)S/C2=N\C(C)(C)C 1661032 DTDBLPNPRSPFBC-AXPXABNXSA-N 396.534 4.158 30 1 GIEF COc1ccc(O[C@H]2C=C[C@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 13783139 XDNWUNRAOAKWIA-OEMFJLHTSA-N 392.495 4.108 30 1 GIEF CCCCCCCN(CC)CCC[C@H](O)c1cccc(NS(C)(=O)=O)c1 43334978 QDJRYVDHLQOPBX-FQEVSTJZSA-N 384.586 4.164 30 1 GIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cccc(OC)c2)cc1 72102088 XEVHANHTMQCVKM-UHFFFAOYSA-N 393.443 4.125 30 1 GIEF CC1=NC2=C(C(=O)c3ccccc32)[C@@H](c2cccc(Br)c2)[C@@H]1[N+](=O)[O-] 135818998 MGCOFUFJOJELRK-CRAIPNDOSA-N 397.228 4.260 30 1 GIEF C=C1C[C@]2(C)C(=CC1=O)[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 253689605 QLIIJFHJYJNOPO-BMZHKFDESA-N 378.512 4.472 30 1 GIEF Cc1ncc2c(n1)CCC[C@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198913 BCQZTDQOUPONAT-RPBOFIJWSA-N 380.495 4.488 30 1 GIEF N#Cc1ccccc1-c1cccc(CNc2ccc(OCC(=O)O)c(F)c2)c1 1857568525 WXLYHDVCFVOHDU-UHFFFAOYSA-N 376.387 4.440 30 1 GIEF CCCC1=C[C@@]2(OC)C(=C/C1=N/OC)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C 3914573 QPXRFBMNFUOKCO-HBRLJNEQSA-N 387.476 4.423 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 103992440 NYOLRRMYSKYIAN-AZZGVMCLSA-N 385.460 4.321 30 1 GIEF Cc1nn(-c2cccc3ccccc23)c(O)c1/C=N/c1ccc2[nH]c(O)nc2c1 101959756 MCPMPCHNTAYEDW-FSJBWODESA-N 383.411 4.372 30 1 GIEF COc1ccc2c(Nc3ccc(/C(C)=N/OCCN)cc3)c3ccoc3nc2c1 72108924 KXJVLMMVMWZZJZ-VULFUBBASA-N 390.443 4.433 30 1 GIEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 238740373 XGMCSYYKIOLCAW-WCUWGRSFSA-N 380.440 4.043 30 1 GIEF O=[N+]([O-])c1ccc(/N=C(\O)C(Cl)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1 68574243 CEWHDXYKDKGUST-UHFFFAOYSA-N 395.599 4.193 30 1 GIEF biogenic Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1Cl 587878196 QTLHMKMQSVWKGZ-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1-c1ccccc1 587881700 XOXHMTGKWVUZAG-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF C#CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595991 MMAKDPGPHSMUSH-QPPBQGQZSA-N 386.403 4.497 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cncc1Cl 587879187 LTDRZUBKRVDNDL-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817767 AWFGVWXQMNPYGI-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF CC[C@H](C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889861 ZWEQHMCMAYDVRV-AWEZNQCLSA-N 391.298 4.276 30 1 GIEF COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587736015 YCDOYIKITLUQPC-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF C=CCOc1ccc2ccccc2c1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962901796 TYMOMBYFGLFILC-AVRDEDQJSA-N 377.415 4.232 30 1 GIEF Cc1c(CC(=O)N(C)CC#N)c(=O)oc2cc3occ(C4CCCCC4)c3cc12 1857535482 WGRWXMFGTWQOJG-UHFFFAOYSA-N 392.455 4.420 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C/c1cccc([N+](=O)[O-])c1 42888865 YDBTWNSZSNEURJ-NTEUORMPSA-N 382.426 4.096 30 1 GIEF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\Nc1ccccc1[N+](=O)[O-] 103290948 SXJPBCIHAUCIKY-PGSUTNFGSA-N 381.388 4.370 30 1 GIEF CC1(C)Cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2O1 587888575 NYMZFEMWOOBGKM-UHFFFAOYSA-N 388.294 4.417 30 1 GIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1F 587892926 GQJDXWOMEPYXRO-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF COc1ccc(/C=C/Cc2nc3cc(C#N)cc(Br)c3[nH]2)c(OC)c1 587929090 PRKCKCBOLKSAAN-ONEGZZNKSA-N 398.260 4.470 30 1 GIEF CN(C)CCCC/N=C/c1c(-c2nc(O)c3ccccc3n2)[nH]c2ccccc12 653758720 UBRVWQOOTNZDQZ-BUVRLJJBSA-N 387.487 4.244 30 1 GIEF C=C(Cl)CN(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C)cc1 28823140 FFJHGSVQZVEPST-UHFFFAOYSA-N 386.300 4.089 30 1 GIEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccccc2Cl)c1)C(=O)O 45498858 ZDEZYNKXCWYEMB-KWJZBXMYSA-N 375.852 4.313 30 1 GIEF Cc1cc(F)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893624 ZUAVBQXCZAIJHZ-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(C(C)=O)c1 587901085 YQZKWVPJTNSRLN-UHFFFAOYSA-N 379.637 4.419 30 1 GIEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2OC)O1 14827703 FRJBYSJHGINKNZ-OAHLLOKOSA-N 380.396 4.062 30 1 GIEF biogenic CN(C)c1ccc(-c2ccc3nc(CCCCCCC(=O)NO)[nH]c3c2)cc1 96914757 LHKQHPKCBORSRP-UHFFFAOYSA-N 380.492 4.294 30 1 GIEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)o1 587731241 HZVZJYLRNNXLGE-MGNBDDOMSA-N 377.257 4.490 30 1 GIEF O=C1C=CN(CCc2c[nH]c3ccccc23)C(=O)[C@@H]1Cc1c(F)cccc1Cl 957634031 MZOBIIVPUJNJSR-QGZVFWFLSA-N 396.849 4.287 30 1 GIEF COc1cc(O)c(Cc2c(O)cccc2O)c(O)c1C(=O)/C=C/c1ccccc1 13481951 INZGRPLRNMWDQV-ZHACJKMWSA-N 392.407 4.005 30 1 GIEF N#Cc1cccc(C(=O)c2ccc3c(-c4ccc(OCC(=O)O)cc4)nocc2-3)c1 28568975 HYGXZNDTQDTAJC-UHFFFAOYSA-N 398.374 4.012 30 1 GIEF C=CCNC(=O)[C@H](CCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28952896 CDCNYUHLEORRSW-NQIIRXRSSA-N 379.504 4.146 30 1 GIEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccccc1N(C)C 71332035 VCMIUJZSDMZLCS-CMDGGOBGSA-N 376.250 4.125 30 1 GIEF C=C1COC(=O)[C@@]12C[C@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2CC(=O)CC(C)C 95909720 HUOCHTMOTHZYSC-FPEAWNEISA-N 390.520 4.095 30 1 GIEF biogenic,in-vitro C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC=C)[C@H]1/C=C/c1ccccc1 169690446 CNOBKWQGFCANAB-PVAZVXKLSA-N 379.456 4.139 30 1 GIEF C#CC1=C(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)S[C@H]2CCC[C@@H]12 169701142 WXZVSCHIBMSMDR-ROUUACIJSA-N 399.903 4.063 30 1 GIEF CCCCCCCCCCCC[C@@H]1NC(=N)N[C@@]2(CCCO2)[C@@H]1C(=O)OC 195514804 HTSPYIJSTBNFAM-BBTUJRGHSA-N 381.561 4.089 30 1 GIEF N#Cc1cc(F)ccc1-c1nc2c(Br)ncc(Br)c2[nH]1 587157961 QTOSSIJUIGCSKN-UHFFFAOYSA-N 396.017 4.161 30 1 GIEF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(O)c(C#N)c4)[nH]c3c2)cc1 587187044 AHDAFQZTWGXIQB-UHFFFAOYSA-N 385.379 4.386 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(Cl)ccn12 587890535 LJOSZJSNMWRGAT-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cncnc1Oc1ccc2c(c1)OCO2 587903723 XRLWNKUERZWBNX-UHFFFAOYSA-N 380.787 4.059 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@@H]1CCCCN1Cc1ccccc1)C2 1772580391 DFKLKRLIFOPVEY-ACSPXDACSA-N 377.484 4.424 30 1 GIEF COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CC2CC2)N[C@H]1c1ccccc1 36379142 ZHRJSGYSJZWNKZ-QFIPXVFZSA-N 389.499 4.046 30 3 GIEF C[C@H]1CC[C@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72185506 JATKCEUJYRAYHD-XZEXARFHSA-N 383.345 4.439 30 1 GIEF CC(=O)O/C=C(/C=C/OC(C)=O)[C@](C)(C/C=C(\C)C#CCC(C)C)OC(C)=O 238732022 MHQRAJZYDRZVOC-VNLOFHKPSA-N 390.476 4.218 30 1 GIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1Cl 587892944 HMFNYZNOVBBWAW-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2OCC#N)N1 587736284 ZUBWRXPTWKTPTQ-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF S/C(=N\CCc1ccccc1)Nc1ccccc1I 3345009 PBLZUPVTYLQDMQ-UHFFFAOYSA-N 382.270 4.232 30 1 GIEF Cc1cc(N=S(C)(C)=O)cc2ncnc(Nc3ccc(F)cc3OCC#N)c12 1772649950 HPAHLWHWOYRCLB-UHFFFAOYSA-N 399.451 4.082 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@H](C)[C@H]2OC(C)=O 15161734 KSMMWIWWLQEPOL-ANZFVHDISA-N 376.493 4.110 30 1 GIEF C=C(C)[C@@H]1CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@@]1(C)CCC(=O)O 14817256 ITAFFLUPVGOBTE-QKVFXAPYSA-N 376.449 4.131 30 1 GIEF biogenic CC(=N)[C@@H](C#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 35485643 XAGVPNGAPWXEJS-LLVKDONJSA-N 382.923 4.157 30 1 GIEF COC(=O)CCC/C=C(/c1cccc(C#N)c1)c1cc(C)c2on(C)c(=O)c2c1 40567010 OARQBNXJKCXIAC-OCKHKDLRSA-N 390.439 4.087 30 1 GIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@@]2(C)[C@@H]1CCC1=C[C@@H](OC)OC1=O 238753574 VTZGUCKEMYXHFG-XMHKDOOOSA-N 376.493 4.174 30 1 GIEF O=C1/C(=C/c2ccc(OCCN3CCCC3)c(Cl)c2)Oc2cc(O)ccc21 299866235 VMESENLSNGMGDT-NDENLUEZSA-N 385.847 4.136 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)O2 587382786 SFSINJARGBXFPU-VIFPVBQESA-N 377.231 4.082 30 1 GIEF C#CCN[C@H]1CCc2c(OCCc3cc(NC(C)=O)ccc3Cl)cccc21 1857561239 FVFGDMRABDXHCN-NRFANRHFSA-N 382.891 4.130 30 1 GIEF Cc1nnc2n1-c1sc(C#Cc3cccnc3)c(Cc3ccccc3)c1COC2 1857596610 KHDSTVQDUUSMAQ-UHFFFAOYSA-N 398.491 4.053 30 1 GIEF C=C1C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(Cl)c1 1857649179 CEWPSCQCNDXMSW-GOSISDBHSA-N 389.835 4.019 30 1 GIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cccc(Cl)c3O2)cc1 1857774834 ABZCYSWHLPSBPJ-RDJZCZTQSA-N 386.831 4.140 30 1 GIEF CC(=O)O[C@]1(C)[C@H](OC(=O)CC=C(C)O)CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]12 2356551395 DUYFFLWLBXAJRY-CZAYHTPWSA-N 392.492 4.188 30 1 GIEF C#CCN(Cc1ccc(O)c2ncccc12)CC1CCN(Cc2ccccc2)CC1 143822278 AMRMOSRTGRJRGB-UHFFFAOYSA-N 399.538 4.288 30 1 GIEF C=C1[C@@H](NC)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@@H](C)NC)[C@@H](O)C[C@]12C 257526273 QULCKGMWHKWYOC-WMHGWVEOSA-N 388.640 4.368 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1S)[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 253737901 OSNQZIPYETVPQL-WBOUQOQDSA-N 398.568 4.214 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(F)c2)N1 587731408 LTEMBVNQOPFBMU-BBATYDOGSA-N 377.232 4.419 30 1 GIEF CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587569505 GFQVGHWXJZGOHD-NZQKXSOJSA-N 386.407 4.033 30 1 GIEF COC(=O)c1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507087 RKMAQGRDHZQLDM-QHCPKHFHSA-N 375.424 4.126 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=N/Nc2ccccc2)N1 587746900 ISCNNLPOWUDWOT-IITRWKNRSA-N 376.273 4.436 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 3978549 WMGWWFHPPNGBBT-DLFMSXEESA-N 376.493 4.014 30 1 GIEF in-vitro COC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@H]12 2356379714 GDQCRKMIILLWDW-MDPATALOSA-N 390.520 4.405 30 1 GIEF CCOc1cc(/C=C/C(=O)O)cc(C#Cc2cc(Cl)ccc2OC)c1OC 587900902 WCSUEPCLOSVSFB-BJMVGYQFSA-N 386.831 4.254 30 1 GIEF O=C(c1c(C(F)(F)C(F)(F)F)[nH]c2cc([N+](=O)[O-])ccc12)C(F)(F)F 587644684 ARDZBDLHLPDEST-UHFFFAOYSA-N 376.159 4.475 30 1 GIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C#N)cc3[nH]1)[C@H]1CC=C[C@@H]21 587277590 YWWIBJJJPKYWBL-XFQAVAEZSA-N 396.410 4.349 30 1 GIEF Cc1cc(C)cc(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)c1 1772622643 OHIJDNFCXHREIX-UHFFFAOYSA-N 378.457 4.115 30 1 GIEF N#C/N=C(/N)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1 12404524 NSYZFNNALDBTTO-UHFFFAOYSA-N 396.429 4.326 30 1 GIEF C/C(=N\O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 4733854 CRTJKGVYNGBLGV-MFKUBSTISA-N 389.455 4.073 30 1 GIEF O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)C(O)=Nc2c1ccc(Cl)c2Cl 72177701 QNVVEPNUXBIHCT-MOSHPQCFSA-N 379.159 4.154 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95864516 PERLLDRHQFTPLU-ZRBLBEILSA-N 389.499 4.048 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4[C@@H](C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714137 LNMAECPRKKFQNM-GXESYUSNSA-N 384.564 4.149 30 1 GIEF CC[C@@H]1CCCCN1c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 299885003 UUKQGJXNFPEKAQ-HZPDHXFCSA-N 396.495 4.155 30 1 GIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Cl)cc2[nH]1 587087015 LAPYSQNBMQXOQD-UHFFFAOYSA-N 396.621 4.299 30 1 GIEF CN1CCOc2cc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cnc21 963185551 FJTICWNTNLCONH-UPVQGACJSA-N 396.494 4.123 30 1 GIEF O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)c1c(c3ccccc3oc1=O)O2 103214875 PFUKOIQCPWDUSH-GOSISDBHSA-N 389.363 4.233 30 1 GIEF COC(=O)[C@@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100777073 GBAYHCBQSSWKTG-QGAFPSKTSA-N 390.520 4.073 30 1 GIEF endogenous,in-man CCCCN(CC)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82067000 QLWMWNWWTBHQJH-HNNXBMFYSA-N 384.484 4.013 30 1 GIEF O=C1C=C(NCCNc2c3c(nc4ccccc24)CCCC3)C(=O)c2ccccc21 299823512 DVAUGKNGSJLBSB-UHFFFAOYSA-N 397.478 4.078 30 1 GIEF C=CCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccccc3OC)cc2[nH]1 587954206 IMEYGXKOGOHEAC-UHFFFAOYSA-N 385.489 4.226 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CC(=O)C=C2Cl 587708522 YOXADVNEQZNBRD-SSDOTTSWSA-N 391.067 4.146 30 1 GIEF C=C(C)C[C@H](O)C/C(C)=C/COc1cc(O)c(C(=O)c2ccccc2)c(O)c1 14775927 QDLLLVHQQOHZHP-WBNHJWIASA-N 382.456 4.371 30 1 GIEF C=CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](CO)[C@H]4O 40862450 PMEVVLXJAKIKRP-QLSAUNAQSA-N 390.564 4.098 30 1 GIEF CCCOC(=O)c1ccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)cc1 96916704 WCICTADPMZCRJA-JOCHJYFZSA-N 390.435 4.400 30 1 GIEF CC[C@@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@H]2CO1 238736153 HYXUISFNSHWNBX-ZMMHKPSXSA-N 392.879 4.032 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@H]2[C@H](C)CCC/C(C)=C/CC[C@@]1(C)OC(C)=O 238757109 SIDORMWRZIUUDO-PZFOSWEESA-N 376.493 4.110 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O 299844013 WMGWWFHPPNGBBT-KKGIGTKMSA-N 376.493 4.014 30 1 GIEF Cc1ccc([N+](=O)[O-])c(OCCc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1 587262305 PGKXYPJPBLCXTQ-UHFFFAOYSA-N 390.321 4.292 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc([N+](=O)[O-])c1N 587899811 JIJFWADUQDHETE-UHFFFAOYSA-N 381.613 4.001 30 1 GIEF CC(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](CC2(C)C)[C@@]2(CO2)C1 2356484409 SQOGHDPATRJCFB-RUFWAXPRSA-N 398.499 4.315 30 1 GIEF C=CC(C)(C)c1cc2c3c(c4c(c2oc1=O)C(C)(C)[C@H](CO)O4)C=CC(C)(C)O3 2356734282 BUYHUTPMABYKGM-INIZCTEOSA-N 396.483 4.472 30 1 GIEF N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccn1 28569707 PUNLHXOQDSEUQP-UHFFFAOYSA-N 383.308 4.488 30 1 GIEF C=C1CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CC[C@@H](C(C)C)C4=CC[C@]32C)[C@H](O)[C@H]1O 2356522616 NGAYUCRULVOMER-LHMOJKSDSA-N 388.592 4.470 30 1 GIEF CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1Nc1cccc(Br)c1 28870977 PFHAEVXPNYSBLT-IBGZPJMESA-N 398.256 4.215 30 1 GIEF N#CCCCOC1=CC2=C3C=CN(CCCC#N)C=C3N(CCCC#N)[C]2C=C1 2356853163 WVKPETHSOYZBNZ-UHFFFAOYSA-N 386.479 4.183 30 1 GIEF O=S(=O)(O[C@H](CNCc1ccccc1)c1ccccc1)c1ccc(F)cc1 73141488 CMIPJNLCBAQUPF-OAQYLSRUSA-N 385.460 4.062 30 1 GIEF C=C(C)C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40846419 AIGYSQMRSKIHTM-UHFFFAOYSA-N 383.249 4.219 30 1 GIEF COc1ccc(/C(O)=N/c2ccc3nc(-c4ccsc4)nn3c2)cc1OC 82081903 RVEHHQASQJXPEP-UHFFFAOYSA-N 380.429 4.111 30 1 GIEF CC(C)(C)c1nc2c(n1CC1CC1)CCN(/C=C/C(=O)c1ccccc1O)C2 653899248 BBJYPSGAHQUZGW-ACCUITESSA-N 379.504 4.051 30 1 GIEF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587788019 YXBMXWLMVBAGKU-UONOGXRCSA-N 385.345 4.397 30 1 GIEF N#Cc1nc2ccccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880289 IYFPWBOESGIFGI-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c([N+](=O)[O-])cc1OC 587899901 JJYFBFRLKZTBEN-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587605261 YQHNGHNJQWARLY-NZQKXSOJSA-N 376.408 4.204 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc(F)ccc12 587895534 HIQRWCINIBNNDG-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1 13473131 BXCQAEHFWJFGAT-YVLHZVERSA-N 385.847 4.177 30 1 GIEF CC1(C)[C@H]2CC[C@]1(C)[C@H](/N=C(\N)Nc1ccccc1I)C2 34362827 IHGPGLBRYYVGAG-FABXCBLPSA-N 397.304 4.233 30 1 GIEF CCCCc1nc(Cl)c(/C=C/C(=O)c2cccc(Br)n2)n1C 72113524 HNTKNALMJPXFAE-MDZDMXLPSA-N 382.689 4.470 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccccc1C(F)(F)F 103176305 CTZCUUFPVBCMPA-YBNTXHARSA-N 394.393 4.080 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 103993385 CSGQRUASQNHGQO-ORMOWBNMSA-N 377.824 4.035 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ncco2)cc1 587883269 DGNUAOIPNCDZGD-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2nccc-2c1Cl 587888962 UTFHPWRNVJPYAU-UHFFFAOYSA-N 392.673 4.185 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2cccc(C)c2)nc1[N+](=O)[O-] 587909194 LKQZJJAFMHVHFB-UHFFFAOYSA-N 381.819 4.210 30 1 GIEF COc1ccc(/C=C2/C(=O)c3cccn3[C@@H]2c2ccc(O)c(OC)c2)c(OC)c1 653918559 XICZBHZGTCROHM-JRVGGCGHSA-N 391.423 4.089 30 1 GIEF C[C@@H](/N=C(\O)CN1Cc2ccc(-c3ccc(C#N)cc3)nc2C1=O)c1ccccc1 82083970 JQJJVFFLZUTSCI-MRXNPFEDSA-N 396.450 4.294 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3cccc(OCn4cc(Cl)cn4)c3)[nH]c12 587082554 SAVOLHSPPYCUOY-UHFFFAOYSA-N 385.214 4.036 30 1 GIEF CCOc1cc(/C=C/C(=O)O)c(C#Cc2cc(Cl)ccc2OC)cc1OC 587899954 FUMXQJIKGHQKLN-JXMROGBWSA-N 386.831 4.254 30 1 GIEF N#Cc1cccc(CN(c2ccc([N+](=O)[O-])c(-c3ccccc3)c2)n2cnnc2)c1 1857597873 KIWLRZRZNUFVSV-UHFFFAOYSA-N 396.410 4.195 30 1 GIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[C@@H](C)COC(C)=O)[C@H]2C 2356691801 WTMPWLYHFOCWAX-LEHNGNDASA-N 388.504 4.181 30 1 GIEF CCN(CC)c1ccc(Nc2nc(Nc3ccccc3)n3ncc(C#N)c3n2)cc1 28707944 HAPAGWZXUUZXCN-UHFFFAOYSA-N 398.474 4.329 30 1 GIEF N#CCCCCOC(=O)/C=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12 653837718 XNBLQIKDMMXWCL-SNAWJCMRSA-N 381.215 4.423 30 1 GIEF N[C@H]1CCCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885228 YVYPDSULGVXFNH-FQEVSTJZSA-N 387.310 4.040 30 1 GIEF COc1ccc(-c2c[n+](CC(=O)c3ccccc3)c3n2-c2ccccc2CC3)cc1 3187813 RMZOSXYRQJONNR-UHFFFAOYSA-N 395.482 4.422 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccccc4OC)[C@@H]3C[C@H]12 103203035 VHKPUROPLTVANG-FHHBMJMPSA-N 384.472 4.165 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253634796 OJXBUKBKWQOFGZ-ARMFASTASA-N 386.580 4.160 30 1 GIEF C=C1CC[C@H]2[C@](C)(C(=O)O)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356753022 NAJGUDMBRFFULK-XZAAFUHCSA-N 378.509 4.110 30 1 GIEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 101049382 LUNNYEGTKIJRKO-AMJPCZIJSA-N 396.439 4.459 30 1 GIEF C=CCc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccco2)c(OC)c1 72101659 IRWJFAGLYICSAZ-UHFFFAOYSA-N 393.443 4.438 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O 40891984 FYHZAJMWZNMCLN-UJLFTFMHSA-N 376.493 4.014 30 1 GIEF CSc1nn(-c2ccccc2)c2ncnc(N/N=C/c3ccc(F)cc3)c12 84848723 KNOFZSMWMMMFJJ-FOKLQQMPSA-N 378.436 4.123 30 1 GIEF CC(C)N1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1 96282971 BTMRERAPWFENQH-VGGFPCPZSA-N 382.441 4.103 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCCCC1 95666902 YFAJMOYVLWIEEW-XPWALMASSA-N 392.474 4.252 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1[nH]c(C(F)(F)F)cc1=O 587914312 ATLBARRPQYGOMM-UHFFFAOYSA-N 392.764 4.246 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(C#N)c(F)c2)N1 587725757 RYKMFPGXAHLIBP-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF N#Cc1c(Cl)cc(Cl)cc1COc1cccc(C(=O)/C=C(\O)C(=O)O)c1 101618466 MEQDIUOJGGEZBN-IDUWFGFVSA-N 392.194 4.153 30 1 GIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2cccc(O)c2)/C1=C(\O)OCCOC(C)C 104077708 WHCZQXQJICICPK-XXBRTLJISA-N 385.460 4.169 30 1 GIEF C=CCNC(=O)[C@](C)(c1ccccc1)N(C(=O)c1cccnc1)C1CCCCC1 28953264 PZJVMSBYDJLMDY-DEOSSOPVSA-N 391.515 4.074 30 1 GIEF COc1cccc(CN/C(=N\O)c2ccc(C)nc2OCc2cccc(F)c2)c1 72102339 FNZODXSEJABZQC-UHFFFAOYSA-N 395.434 4.042 30 1 GIEF C=C(C)[C@H]1Cc2c(c(C)c(OC)c3c2OC[C@H](c2ccc(O)c(O)c2OC)C3)O1 13437094 CHKBBNPTMHJTMA-FZKQIMNGSA-N 398.455 4.022 30 1 GIEF biogenic N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95896207 NGEJRVOWBBAFCN-RJGXRXQPSA-N 393.531 4.339 30 1 GIEF COc1ccc(Br)c(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)c1 653786001 LRRWXUHWSVAUAL-SNCPXTGUSA-N 389.245 4.468 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2[nH]ccc12 587895639 IWCGIZGKJVPCLM-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF COc1ccc(-c2csc(N/N=C/c3cc(OC)c(OC)c(OC)c3)n2)cc1 49053088 OSGWWVLZIZENHS-SRZZPIQSSA-N 399.472 4.291 30 1 GIEF COc1cc(-c2cn(C(C)C)c3cc(NS(C)(=O)=O)ccc23)ccc1C#N 66079705 CUIMAZBZRVOSOP-UHFFFAOYSA-N 383.473 4.141 30 1 GIEF CCn1c(SCc2ccccc2)nc(-c2ccc(OC)cc2)c(C#N)c1=O 95592693 PDCCJQKFHJOAPL-UHFFFAOYSA-N 377.469 4.103 30 1 GIEF CC[C@H](C)CN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 145116856 BUIODEXPILALCP-SCOAYWHSSA-N 386.540 4.018 30 1 GIEF N#Cc1ccc2c(c1)OC=C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568734 DCIZONDNQIUCPG-NZQKXSOJSA-N 383.359 4.027 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=N/Nc2ccccc2)N1 587750087 RJJHCVBFCHIACD-VVRPTPHCSA-N 376.273 4.436 30 1 GIEF COC(=O)c1ccc(OC(F)(F)F)c(C#Cc2cc(Cl)ccc2OC)c1 587914572 JPTIGJXOXDIKMU-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF Cc1ccc(N/C(=N/c2ccc(Br)cc2)N2CCOCC2)cc1C 13135796 UPTXRAZTDIKWML-UHFFFAOYSA-N 388.309 4.498 30 3 GIEF CC(=O)C1=CC[C@H](c2ccccc2Cl)N(S(=O)(=O)c2ccc(C)cc2)C1 72104261 UKYJPMZAMNAESY-HXUWFJFHSA-N 389.904 4.300 30 3 GIEF COCCN1CCC[C@@H]1Cc1c[nH]c2ccc(-n3cnc4cc(C#N)ccc43)cc12 3805705 JHDNCJGODWCHES-LJQANCHMSA-N 399.498 4.032 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CCNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26396259 JGGMMVXRXBIZQV-XDNOQFIWSA-N 386.580 4.160 30 1 GIEF CO[C@@]12C=C(Br)C(=O)C[C@@H]1/C(=C(/OC(C)=O)c1ccccc1)CC2 84689633 SELRONQQLKVVHB-JVXIPJBUSA-N 391.261 4.008 30 1 GIEF C[C@]12CC[C@H]3[C@@H]([C@@H]4C[C@H]4C4=CC(=O)C[C@H](S)[C@@]43C)[C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169358850 OSNQZIPYETVPQL-GJCYBSETSA-N 398.568 4.214 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2)c(O)c1CN1CCCCC1 299823156 SMSASACESAAFCQ-VAWYXSNFSA-N 381.472 4.291 30 1 GIEF COc1ccccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587566673 ACUAGIXFMRVLCD-REWPJTCUSA-N 387.391 4.172 30 1 GIEF CSc1ccc([C@@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587610375 BWCPJTLANOWQEE-SIKLNZKXSA-N 392.432 4.170 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)cc(C#N)cc2F)N1 587718692 JFRWOCWWSJFVSS-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF CC(C)(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885363 ZSKLQQGFNVRFCJ-UHFFFAOYSA-N 390.310 4.017 30 1 GIEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2ccc(F)cc2F)O1 1772615106 XMHKNZSVBBBYCC-QZTJIDSGSA-N 390.336 4.279 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)C[C@H]12 2356438208 WUFZVQCRTJSIJT-MXKNFMTISA-N 376.493 4.210 30 1 GIEF CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@H](O)CCCCCCC)[C@@H]1C2 2356683690 BZAWNFITIBUUFL-FAKFISEUSA-N 388.504 4.015 30 1 GIEF C[N+]1(C)[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152129 CTQWKDVVICRICO-JKHIJQBDSA-N 390.507 4.471 30 1 GIEF Cc1cc(C)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 473200894 JRDWPXOXMMNKJI-UHFFFAOYSA-N 397.431 4.302 30 1 GIEF CC(C)OC(=O)C1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)CC(F)(F)C1 587130728 PLNIFHJYWKFJKP-UHFFFAOYSA-N 387.308 4.072 30 1 GIEF N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587880771 BSVBLLPQVIKYJC-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587822486 KXEKEBASIPCKEQ-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc[nH]2)cc1 587883274 DPHIIMHWJHLOJD-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF N#Cc1ccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c2c1 587167502 ORIYMLRSPZRFJI-UHFFFAOYSA-N 398.444 4.103 30 1 GIEF CN1CCOc2cc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cnc21 963185553 FJTICWNTNLCONH-VWNXMTODSA-N 396.494 4.123 30 1 GIEF COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1[C@]21N=C(N)c2ccccc21 204989112 IFHUNLDYJHRBIF-HKNHYEJBSA-N 398.506 4.131 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356429162 MNVUZMNFPKHROO-VVQJHFCXSA-N 392.536 4.197 30 1 GIEF N#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1 42966766 AQDBHWCJEXNMMR-SFHVURJKSA-N 385.298 4.470 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CC/C=C(\C)CC[C@H]2OC(C)=O 238736359 OEGFAXMPAOHOCK-RAVJQKOMSA-N 376.493 4.254 30 1 GIEF Cc1cc(O)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587887005 ZHCMDQWGUPLWPK-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)F)cc1 587891610 CDSWYJYKIXJNGU-UHFFFAOYSA-N 384.209 4.305 30 1 GIEF CCN(/C=C\C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1O)CC 587902230 ORFKVPXBZQOKNL-SEYXRHQNSA-N 383.875 4.492 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587824097 UDMZGQITHLITAL-JEOXALJRSA-N 378.285 4.429 30 1 GIEF O=C(C[n+]1cn(Cc2cc3ccccc3o2)c2ccccc21)c1ccc(O)cc1 96930249 NPJKHQADTJDMHT-UHFFFAOYSA-O 383.427 4.312 30 1 GIEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OC)c1OCC 587441756 MFSGZXCVTFMWBW-VGOFRKELSA-N 380.440 4.320 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)CCCCN2 587884116 DFPFKGDTFIBXIB-UHFFFAOYSA-N 387.310 4.452 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nc(CC(=O)O)cs2)c1 587920298 CKSLBLIHJGZUSK-UHFFFAOYSA-N 383.856 4.499 30 1 GIEF CCOc1ccc([C@@]2(C#N)c3ccsc3CCN2Cc2cccnc2)cc1 962999876 ZLNPBNYHUYFNPI-QFIPXVFZSA-N 375.497 4.367 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1 2356448415 CJMOMVNHRUTOJX-ZLOXQWCVSA-N 380.440 4.043 30 1 GIEF CCCCn1cnc2c(NCc3ccc(Cl)c(Cl)c3)nc(C#N)nc21 14977883 FSQIUURXINGUNK-UHFFFAOYSA-N 375.263 4.417 30 1 GIEF Cc1cccc(-c2ccc(-c3csc4ccccc34)n2CC(=O)N=C(N)N)c1 29040159 SEYLCBXAYCPCGN-UHFFFAOYSA-N 388.496 4.145 30 1 GIEF Cc1cn2cc(C(=O)N3CCCC3)cc2c(C#Cc2cccc(C(F)(F)F)c2)n1 29125207 NTXQAQPCBSFTCZ-UHFFFAOYSA-N 397.400 4.297 30 1 GIEF COc1ccc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 34853064 MZIQXVJPYCUUGM-KZZDLZNXSA-N 384.428 4.025 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)c(F)c2)N1 587725254 OEMJFUTUMAEVTP-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF C[C@@]1(C#C[Si](C)(C)C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962634 SUOBSMCERMFCGV-SFHVURJKSA-N 381.514 4.453 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ncc[nH]1)c1ccco1 963190320 FOECTRQTRMESOW-ZJSXRUAMSA-N 380.451 4.418 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3[C@H]12 2356383991 HULWPVGCNGVHFZ-HRCNYPLYSA-N 388.504 4.493 30 1 GIEF CC1=C2CC[C@H](C)[C@]2(c2c(O)c3c(C)cccc3oc2=O)[C@](O)(CC(C)C)C1=O 2356478628 LADSGMVXUXSTBY-VCYFOLNLSA-N 396.483 4.151 30 1 GIEF CC(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](C=O)[C@@H]2[C@@H]1OC(=O)C=Cc1ccccc1 2356600003 VPYYXCQUPJYKIT-HLLYSYHASA-N 384.516 4.270 30 1 GIEF N#Cc1ccc([C@H]2NN=C[C@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1 6004895 FXGGGUCPVLDNJM-YFNKSVMNSA-N 379.419 4.191 30 1 GIEF CO[C@@H]1CN/C(=N\c2ccc(CCNc3nc4ccccc4s3)cc2)S1 49034372 UDTBAIAPAQCENG-KRWDZBQOSA-N 384.530 4.247 30 1 GIEF C=C(C)[C@H](O)CC/C(C)=C/COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1 238751251 UPQUBZPMFMIRBK-ODHXBGJQSA-N 396.439 4.400 30 1 GIEF Cc1cc(C#Cc2nc3ccc(C(=O)c4ccccc4)cc3[nH]2)ccc1[N+](=O)[O-] 587261593 DDQFUACVYGBZRS-UHFFFAOYSA-N 381.391 4.410 30 1 GIEF Cc1[nH]c(C(=O)CC#N)c(C)c1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587525578 NDQPYEFIOZELHW-HSZRJFAPSA-N 376.456 4.487 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCC#N)cc2)N1 587734733 SSMZBORMHICDAV-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2ccncc2)NC(=O)N1C 1772656668 PGHHBZPTDNJGMB-IBGZPJMESA-N 387.468 4.204 30 1 GIEF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1 1857548289 KMNSOGVLHRWNCE-MDWZMJQESA-N 396.512 4.265 30 1 GIEF N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)[C@@H](O)[C@@H]1O 5566817 MTTUERYEXXCQBJ-PMACEKPBSA-N 384.524 4.250 30 1 GIEF C=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@@H]21 26499631 WQIKUCFGGDPBEB-QHAWAJNXSA-N 384.520 4.381 30 1 GIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)cc(F)c2)cc1 72185083 RPNBPIPHMZGVSJ-UHFFFAOYSA-N 399.397 4.395 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)CC(C)=CCCC(C)=CCC[C@@]2(C)O 299811721 WMGWWFHPPNGBBT-BPBCIEFSSA-N 376.493 4.014 30 1 GIEF Cc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CC#N 587748661 AXAIWJBCCYENNN-YPMLDQLKSA-N 376.273 4.154 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@@H](C=O)c1ccnc3ccccc13)N(C)[C@H](C)C2 962632749 ULGUOLVVUJKWBA-ZNSVGSLASA-N 390.483 4.152 30 1 GIEF C=CC[C@@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1 5840800 AJYUOGLVQOWCNI-VJBWXMMDSA-N 381.516 4.458 30 1 GIEF N#Cc1ccc(N2N=C(c3ccccc3)/C(=C/c3ccc(C(=O)O)cc3)C2=O)cc1 64453386 LILSTRSJSINJSR-STZFKDTASA-N 393.402 4.091 30 1 GIEF CCCCCCN(C)c1nc(N[C@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82067154 XJGQMPLYBHEBJW-MRXNPFEDSA-N 398.511 4.403 30 1 GIEF CC(=O)c1cccc(/N=C(\O)Nc2ccc3nc(Cc4ccccc4)nn3c2)c1 82081762 SCEFQUCUMLJXOG-UHFFFAOYSA-N 385.427 4.180 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)NC)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 119077140 BSNZFQANPMIOIU-XQQOQJLSSA-N 386.624 4.122 30 1 GIEF CCCCN(CC)Cc1c(-c2ccccc2)nc2cc(/C=C/C(=O)NO)ccn12 143411684 YIFUWCKIEVDSHN-VAWYXSNFSA-N 392.503 4.142 30 1 GIEF CCOC(=O)C[C@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506097 NEZZMHAZKFRGNP-DEOSSOPVSA-N 389.451 4.251 30 1 GIEF N#CC[C@@H]1CC2=C(CCC[C@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)O1 587567873 AKLQYDNQQHWWJZ-ZTWLPKFNSA-N 389.407 4.233 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(CC#N)cc(OC)c1OC(F)F 587915811 WGQHOMYQMUCKLQ-UHFFFAOYSA-N 377.774 4.424 30 1 GIEF C[C@]1(c2ccc(N)c(C#N)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646642 UXQSBVZDTILLNF-OZXSUGGESA-N 394.522 4.151 30 1 GIEF N#Cc1ccc(C(=O)NC[C@H]2CC[C@H](Oc3ccnc4ccccc34)CC2)cc1 1772614929 FABHHTCZIHUKJB-KESTWPANSA-N 385.467 4.474 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1cccc([N+](=O)[O-])c1 29060503 YDBTWNSZSNEURJ-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF COc1ccc(Oc2cc(/C(=N/O)NCc3cc(F)ccc3F)ccn2)cc1 72101390 WQZNOJGOZUCJAZ-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF N#Cc1ccc([C@@H]2NN=C[C@@]23C(=O)c2ccccc2O[C@@H]3c2ccccc2)cc1 105525277 FXGGGUCPVLDNJM-QTJGBDASSA-N 379.419 4.191 30 1 GIEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 195188740 YIDBEUCIZSHDKE-CVDFGLFPSA-N 392.528 4.016 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(NC(C)=O)c([N+](=O)[O-])c1F 587915951 XMIYZFYAUCAYEO-UHFFFAOYSA-N 376.771 4.063 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Cc2nc(C(=O)O)cs2)cc1 587920988 RIHHKYSCGLWBGQ-UHFFFAOYSA-N 383.856 4.494 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@@]2(CC#N)c1cccc(Br)c1 963259937 VDAZFQNDPYESJD-SFHVURJKSA-N 391.696 4.414 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 2356448098 ORIDXAYUSMJEQA-JUXOCIIHSA-N 376.493 4.017 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)[C@H](O)C2=CO1 2356567363 QJDKAFMLUWHXPD-GGAORHGYSA-N 384.472 4.203 30 1 GIEF O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)OCCC1=N2 13579971 IDXHVACBBSSVKI-OAHLLOKOSA-N 392.224 4.323 30 1 GIEF N#Cc1c(NC(=O)c2cc(OCCCN)ccc2Cl)sc2c1CCCC2 103258766 YIPZUIYHJLEQOD-UHFFFAOYSA-N 389.908 4.132 30 1 GIEF Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1C2=C(CCCC2=O)OC(=N)[C@@H]1C#N 169689410 MGTAMMVZWRIZDB-CXAGYDPISA-N 380.835 4.072 30 1 GIEF COc1ccc(-c2cn(/N=C/c3cc4ccccc4nc3Cl)c(N)n2)cc1 299835159 KRCAKOQWXZUNCL-FOKLQQMPSA-N 377.835 4.225 30 1 GIEF COc1cccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587730002 FARYQRCZBCRIJZ-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF COc1cccc(OC)c1Oc1cnc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)c1 1857647347 BJGWGFXHZBGPBM-UHFFFAOYSA-N 392.371 4.415 30 1 GIEF C=C1C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@@H]2OC(C)(C)O[C@@H]12 2356433980 AHEMAAQOINXZNG-VHMPMMQGSA-N 394.552 4.228 30 1 GIEF COC(=O)CCC(=O)C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356496556 XKVKXGBAWKDMBY-NXGZAZRVSA-N 386.532 4.369 30 1 GIEF CCCCCCCC[C@H](C)[C@H](OC(C)=O)[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O 2356480109 PFYSYVJVRRSPAP-DKKFBQAASA-N 383.529 4.017 30 1 GIEF CCC/C(=C\c1ccc(OC)c(O)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 45349582 GJKNPOUHEQCBTD-XNTDXEJSSA-N 386.444 4.493 30 1 GIEF CCCCCC(=O)CC(=O)/C=C/c1cc(OC)c(O)cc1Cc1ccc(N)nc1 85596502 OQCRRAJDLVQUFQ-CMDGGOBGSA-N 396.487 4.091 30 1 GIEF biogenic,in-vitro C[C@H]1C[C@H](Cc2ccc(F)cc2)C[C@@H](C)N1CC#Cc1ccc2[nH]c(O)nc2c1 253636862 WFBYLXILHXZFDH-XEMDLRDOSA-N 391.490 4.491 30 1 GIEF CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc(C#N)cc2)[C@H](c2ccccc2)C1 653822832 NXMOJRLZSVALRU-FQEVSTJZSA-N 390.487 4.022 30 1 GIEF C#CCNC(=O)Nc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511185 JFERPMWWZYKLOC-DEOSSOPVSA-N 388.467 4.201 30 1 GIEF N#Cc1cc(S(=O)(=O)C(F)(F)F)ccc1Oc1cc(F)cc(Cl)c1 1857745057 BUJQBQKGWYDIAF-UHFFFAOYSA-N 379.718 4.437 30 1 GIEF COc1ccc2c(c1)c(CN(O)C(C)=O)c(C)n2C(=O)c1ccc(Cl)cc1 29399912 LEBSYDAQXAPLJF-UHFFFAOYSA-N 386.835 4.038 30 1 GIEF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#Cc1ccccc1 473097007 BQLQIGOSKSOFMN-UHFFFAOYSA-N 390.439 4.026 30 1 GIEF CCOc1cc(F)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892981 JASBXXHINSROKG-UHFFFAOYSA-N 398.236 4.381 30 1 GIEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccccc2)cc1 169312706 DJMLKZRLHRIFDX-KPKJPENVSA-N 377.400 4.075 30 1 GIEF N#Cc1ccc(NC(=O)NC2C[C@H]3CCC[C@H](C2)N3CCc2ccccc2)cc1 1368996 AUBFUEJVVWLZKT-DHIUTWEWSA-N 388.515 4.308 30 1 GIEF CCCCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205278 LQFIRIQBWKKNKV-WSDLNYQXSA-N 375.375 4.077 30 1 GIEF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC/C1=N\Nc1ccc([N+](=O)[O-])cc1 103290946 YFOFZONITQOZLF-CLPUROSNSA-N 381.388 4.370 30 1 GIEF CCCCCCCCCCCCCCC(=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O 653692018 GIQLSFLLXKAYCS-KRWDZBQOSA-N 399.528 4.081 30 1 GIEF C#Cc1c(OC)cc2c(c1C)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C 2356572066 NYQLNNYPSKJEBN-DCDJFBNSSA-N 380.528 4.191 30 1 GIEF CC(CCc1cn2c(C(=O)NCC34CC5CC(CC(C5)C3)C4)cccc2n1)=NO 2356704970 OWMKEMJQWAKUCG-UHFFFAOYSA-N 394.519 4.063 30 1 GIEF C#C[C@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1 8300100 IVVOIJSKJWWJTH-CMKODMSKSA-N 376.456 4.371 30 1 GIEF biogenic COCCN1CCC(c2c[nH]c3ccc(-n4cnc5cc(C#N)ccc54)cc23)CC1 26470725 BLJPKQXXDFIIFR-UHFFFAOYSA-N 399.498 4.204 30 1 GIEF O=C1CCC2=C1[C@H](c1ccccc1Cl)N=C(Nc1nc3ccccc3o1)N2 64704917 ZEIJHBIEYHZQLF-SFHVURJKSA-N 378.819 4.211 30 1 GIEF CC/C=C1/C(=O)[C@@]2(C(=O)c3ccccc3)C[C@@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 102833704 VDSYKNKWFOBZEA-KCIBVOLHSA-N 380.484 4.329 30 1 GIEF N#Cc1cc2nc(-c3cn(-c4ccc(Cl)cc4)nn3)[nH]c2cc1C(F)(F)F 587076455 TYCYYYKSCDOSSW-UHFFFAOYSA-N 388.740 4.354 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4cc(Cl)ccc14)[C@@H](C2)C3=O 587421498 MTVVZPSMEMJDOA-YCRPNKLZSA-N 378.815 4.386 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N1CCCC1 587879419 PLVCXVWYMPLYGH-UHFFFAOYSA-N 387.310 4.304 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2c1CCC2 1857562452 VCVSGTIJAFSOGG-UHFFFAOYSA-N 399.429 4.422 30 1 GIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356460915 ONPOWLBCRWGGSD-DKQPQCJKSA-N 392.536 4.199 30 1 GIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC(C)=CC(=O)O)C(C)=CC[C@H]2[C@@]1(C)C=O 2356672009 SQTSIZXKPVKBRG-VTRMHMOVSA-N 376.493 4.317 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2Cl)s1 12339916 YFLQCLAZJHGEMH-LBPRGKRZSA-N 378.881 4.252 30 1 GIEF N#Cc1ccc(N2CCCN(CC[C@@H](O)c3csc4ccccc34)CC2)cc1 71294679 KWVWKSYSKYACBE-JOCHJYFZSA-N 391.540 4.409 30 1 GIEF CC[C@@H]1CC[C@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2ccc(C#N)cc2)C1 82158592 JVQFPBUCIVDTLI-DLBZAZTESA-N 391.519 4.122 30 1 GIEF C#CCSc1nc(Nc2ccc([N+](=O)[O-])cc2)c(C#N)c(-c2ccccc2)n1 299858396 GNKZFMHOEIVNFR-UHFFFAOYSA-N 387.424 4.392 30 1 GIEF N#CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571407 OAEKUFNDFPTJCM-DENIHFKCSA-N 393.345 4.441 30 1 GIEF Cc1cc([C@@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F 587713001 AXJKCVIITVSOKC-BBATYDOGSA-N 380.232 4.012 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1O 587880216 HODLOAUCXCURIL-UHFFFAOYSA-N 382.674 4.371 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ncc[nH]2)cc1 587883605 ONHTWOLTDYWUHK-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(-c2ccncc2)c1 587888199 HGUCGZXNBKJMLE-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cncc(C2CN(C(=O)OC(C)(C)C)C2)c1 587907809 GNJACEFMLJZCBG-UHFFFAOYSA-N 398.890 4.478 30 1 GIEF C#CCN(C(=O)C=C)c1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1 621478180 GLXBUQQYYGTBBP-UHFFFAOYSA-N 387.266 4.076 30 1 GIEF N#Cc1ccc2c(NCc3cccc(CNCc4ccccn4)c3)ccnc2c1 1772658190 YIOOLNBRLCHUCG-UHFFFAOYSA-N 379.467 4.403 30 1 GIEF Cc1ccc(C)c(-n2c(/C=C/c3ccc(C#N)cc3)nc3ncccc3c2=O)c1 1857556965 APYUMKWQKQDIQA-VAWYXSNFSA-N 378.435 4.440 30 1 GIEF CS(=O)(=O)/N=C(\O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12 29041400 OVTPSSRHMPJRCX-UHFFFAOYSA-N 399.447 4.084 30 1 GIEF C/N=C(/N)Nc1ccc(OCc2ccccc2)c(OCCc2ccccc2)c1 28000855 GECOAQNIUKBYLB-UHFFFAOYSA-N 375.472 4.244 30 1 GIEF CCCCCCCCCCCCOC(=O)[C@H](Cc1ccccc1)NC(=O)CN 72105295 LYKMUOHLVVCUDE-NRFANRHFSA-N 390.568 4.137 30 1 GIEF Cn1c(N/N=C(/C=C/c2ccccc2)c2ccccc2)nc2ccccc2c1=O 40390765 VDLWZPHDBLTFJX-GGAGPYIISA-N 380.451 4.463 30 1 GIEF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C#N)c1 587736065 YLGIFOIJBADJBA-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1OC(F)(F)O2 587891593 BHQLBBVZCMQXST-UHFFFAOYSA-N 398.192 4.025 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2c(Br)[nH]c(=N)cc2c1 587910439 ARYAILXRRTWISK-UHFFFAOYSA-N 387.664 4.472 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(C#N)c(F)c2)N1 587716020 DANWCQCZTCSVOB-CQLKUDPESA-N 381.195 4.362 30 1 GIEF Cc1cc(Cl)ccc1C#Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587066858 IPDRCWROSVUHPV-UHFFFAOYSA-N 398.793 4.218 30 1 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 15107420 CFUPNMDNSQIWBB-DIANFRKOSA-N 390.520 4.260 30 1 GIEF endogenous,in-man C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C 28760298 AXKYVPUYHSJRKK-STSQHVNTSA-N 394.515 4.063 30 1 GIEF S=c1[nH]nc(CCNc2nc3ccccc3s2)n1/N=C/c1ccccc1 53297461 WOTMBDTYQQYTSP-UDWIEESQSA-N 380.502 4.087 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccc([N+](=O)[O-])s1 98082400 LGIOJUBEQBGXHX-XFFZJAGNSA-N 388.455 4.158 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 587191885 SVLORJJPPCQVPF-SECBINFHSA-N 387.193 4.245 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1I 587917108 BIUYPXQEDFDXPG-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@]2(C#N)c1cccc(Br)c1 963257411 JYDYEDCICAEQAK-QGZVFWFLSA-N 377.669 4.024 30 1 GIEF O=C(CCCN1CCC2(CC1)OC=C(c1ccccc1)C2=O)c1ccc(F)cc1 26281559 NHRNIDBKKUALMK-UHFFFAOYSA-N 393.458 4.264 30 1 GIEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1[C@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21 238771605 RNRGYNNIISFTDF-ZUXLAXRFSA-N 376.493 4.210 30 1 GIEF C#CCCCCCCCCCNC(=O)Oc1cccc(-n2ccc(C(N)=O)c2)c1 95554341 BGHOISSVFPEVGX-UHFFFAOYSA-N 395.503 4.419 30 1 GIEF CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1ccc(B2OC(C)(C)C(C)(C)O2)cn1 963224346 DSRYOPXCDWQSQR-JTSKRJEESA-N 392.352 4.127 30 1 GIEF Cc1ccc(OC2CCN(c3c(C#N)cnc4cc(F)c(F)cc34)CC2)cn1 1772601513 XHSOUMZCMNOQPF-UHFFFAOYSA-N 380.398 4.136 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3F)CC2)c1 13443554 KLCUVTDKNOWQIN-UHFFFAOYSA-N 394.494 4.164 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1noc([C@@H]2CCCN2)n1 587901433 CEOMDZKLZHWPIM-IBGZPJMESA-N 393.874 4.147 30 1 GIEF CC1=CC[C@H]2[C@@H](C(=O)C3=C(O)C(=Cc4ccc(O)cc4)NC3=O)[C@H](C)C=C[C@@H]2C1 2356325517 PGZBSQFNTVASLO-ODZKNYGOSA-N 391.467 4.039 30 1 GIEF COc1ccc(CC/N=C/C2=C(O)C[C@@H](c3ccccc3)CC2=O)cc1OC 103539994 KYQVGYNZHBZMGF-LSPPGFKNSA-N 379.456 4.276 30 1 GIEF CC(=CC(=O)O)CCC=C[C@@H](C)CC[C@@H](O)CC=CC(=O)c1csc(O)n1 2356630749 CFCOPHHGWOBNJM-ZBFHGGJFSA-N 393.505 4.122 30 1 GIEF Cn1c(Cc2ccc(C3CC3)c(Oc3cc(Cl)cc(C#N)c3)c2F)n[nH]c1=O 40880857 YHRUOTFMSZZECM-UHFFFAOYSA-N 398.825 4.033 30 1 GIEF Cn1cccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342247 MHCCRPFGQAZZCP-UNMCSNQZSA-N 376.387 4.038 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2nc(Cl)ccc12 587889451 WFPJXYRBEXDREV-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)cc(Cl)c1O 5095293 OQEBXYRJMPTGCJ-RTBURBONSA-N 387.863 4.359 30 1 GIEF CCCCCC/C=C1/C[C@](CO)(COC(=O)CCCc2ccccc2)OC1=O 34800522 KBLCHVJEKRYHIB-CBIIRDDDSA-N 388.504 4.127 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 103992971 RGPFOBDMTBISBL-AZZGVMCLSA-N 383.444 4.423 30 1 GIEF COc1ccc(/C=C/C(=O)c2cc(C3CCN(C)CC3)c(OC)cc2OC)cc1 28871133 KRJHLEDDQZQZRZ-JXMROGBWSA-N 395.499 4.418 30 1 GIEF CCCCCCCCCCCCCCCC(=O)NCC(=O)CP(=O)(O)O 44138307 RGBPZOAVHPNDSK-UHFFFAOYSA-N 391.489 4.331 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COc3cc(C#N)ccc32)N1 587740291 JCGLWCJGVXUEAM-WYRIXSBYSA-N 385.236 4.144 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 587966844 YMWZVMKUWJQNES-HJWRWDBZSA-N 394.374 4.061 30 1 GIEF C[C@@]1(c2ccc(F)c(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587559775 YXNDZGUOVNEXDP-UGKGYDQZSA-N 375.355 4.280 30 1 GIEF CC(C)/N=C(/NC#N)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796563 QOIVFTOIMRANMQ-KEBDBYFISA-N 391.475 4.015 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O 169301634 WMGWWFHPPNGBBT-YAICRCHJSA-N 376.493 4.014 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(OC)cc12 1857590771 IBVPFUOZHDCKQL-CTNGQTDRSA-N 397.858 4.114 30 1 GIEF C=CC[C@@H]1C=C[C@H](O/N=C\[C@@H](C)[C@H](OCc2ccccc2)C(C)C)[C@H](CO)O1 7998393 AJOILXIULYOGMB-JUPWYWIBSA-N 387.520 4.127 30 1 GIEF CC[C@@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82158772 AFCMTLJIBPHKCW-YESZJQIVSA-N 391.519 4.026 30 1 GIEF Cn1c(/C=C/C(=O)c2ccc(O)cc2)cc(Br)c1Br 96910049 XEVLJMNHDCAKAD-QPJJXVBHSA-N 385.055 4.152 30 1 GIEF CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@]1(O)C(=O)C=C[C@@H]1O 238764064 BZLYHECXGCSJJM-ILWGZMRPSA-N 382.541 4.240 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2[nH]ccc2c1 587896021 MSADYZFUBJLUQB-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2ncc3c2CCCC3=O)c1 587905426 UAOQKHNEHAWKFV-UHFFFAOYSA-N 376.843 4.453 30 1 GIEF N#CC[C@]1(c2cc(F)ccc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731449 SCHOOISBIUCUTD-AEFFLSMTSA-N 396.771 4.282 30 1 GIEF C[C@@]1(c2ccc(N=[N+]=[N-])cc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964953 KDMSYHMXYJKYOB-DYVFJYSZSA-N 378.766 4.422 30 1 GIEF C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)Cc2ccc(C(C)(C)C)cc2)cc1 61927096 VMCLPKKHTCSXDG-VWLOTQADSA-N 388.511 4.138 30 3 GIEF N#C[C@@]12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 6514615 GDXKDUZGELXZPM-VWLOTQADSA-N 394.430 4.056 30 1 GIEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1 13802133 ZNPPGMGJDCXSOC-GOSISDBHSA-N 384.907 4.417 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC 103992445 NYOLRRMYSKYIAN-PMIVHWTLSA-N 385.460 4.321 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]21C 169370083 HHROUKGGPXNOOL-BZQDBUEZSA-N 388.552 4.219 30 1 GIEF CCCCCCCCCCCC[C@H]1NC(=N)N[C@@]2(CCCO2)[C@@H]1C(=O)OC 195514806 HTSPYIJSTBNFAM-LVCYWYKZSA-N 381.561 4.089 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1C#N)[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 253639275 WERHCNOECYOTDI-FNDVXGFASA-N 391.511 4.056 30 1 GIEF CCNC(=O)Nc1ccc(-c2cc(-c3cccc(OC)c3)nc(O)c2C#N)cc1 299871454 YOURKDRSECYPCZ-UHFFFAOYSA-N 388.427 4.143 30 1 GIEF CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1 587881744 ZFEJBBXQHCDKMI-UHFFFAOYSA-N 391.298 4.196 30 1 GIEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894537 NYNSPETULPJKDZ-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF CSc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O 587896711 MSOLYDSBGFKLDT-UHFFFAOYSA-N 392.307 4.238 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1C(OC)OC 587899869 FLRITHKBQOTSST-UHFFFAOYSA-N 376.836 4.057 30 1 GIEF C=CC(C)=CC[C@@]1(C(=O)O)[C@H]2CC[C@H]3O[C@]3(C)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1C 2356626614 DHCIRWVQBPTPMQ-QOPSCDFQSA-N 376.493 4.125 30 1 GIEF CC[C@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1 1903254 QUFYTJGODGEVAY-COXVUDFISA-N 383.579 4.130 30 1 GIEF CC1(C)[C@@H]2CC[C@]1(C)[C@H](/N=C(\N)Nc1ccccc1I)C2 100653265 IHGPGLBRYYVGAG-JDSLSITLSA-N 397.304 4.233 30 1 GIEF C=Cc1cc(OCC(C)C)ccc1Oc1ncc(C#C[C@@H](C)NC(C)=O)s1 28821891 UGPIRPXTHBVUDE-OAHLLOKOSA-N 384.501 4.489 30 1 GIEF CCN(C)Cc1c(OC)cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c1O 28896976 FMENLKYROUXHJX-ZHACJKMWSA-N 389.879 4.411 30 1 GIEF C=C(C)[C@@H]1CCC(C)=CC[C@H](OC(=O)C(C)=CC)[C@]2(C)O[C@H]2[C@@H]1OC(C)=O 2356755796 VCQMVWPSHFEPKF-OTVISBKVSA-N 376.493 4.276 30 1 GIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2cccc(C(C)C)c2)cc1 71317598 MZDBWDSPNKAFCY-IERDGZPVSA-N 393.483 4.078 30 1 GIEF N#Cc1ccc(-c2nc(NC3CCCCC3)ncc2C(=O)N2CCCCC2)cc1 82158662 VYSWTYDOPDNUAI-UHFFFAOYSA-N 389.503 4.386 30 1 GIEF CC(C)[C@@H](c1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C(=O)OCc1ccccc1 587197287 CROKIGRPPVDYCD-FQEVSTJZSA-N 387.443 4.272 30 1 GIEF CC(=S)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896546 OETDIABMCYLMJK-UHFFFAOYSA-N 391.323 4.463 30 1 GIEF COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C#N)c1 587736063 YLGIFOIJBADJBA-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ncc[nH]2)c1 587881868 FOHVWSVNDVVYRX-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc2cnccc12 587876954 RBHYVOSWLGNKNJ-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF N#Cc1ccc(N2CCN(c3cc(=O)oc4c3ccc3ccccc34)CC2)c(F)c1 1857603791 GXVKWAPBHNDSTH-UHFFFAOYSA-N 399.425 4.284 30 1 GIEF O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccccn1)n1ccnc1 13738921 RGKFRDSUSCQIBX-YQTDWGFQSA-N 398.507 4.270 30 1 GIEF CC(C)=CC(=O)c1c(O)cc2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 49110768 GRJLKDCRKHDXSZ-UHFFFAOYSA-N 382.368 4.001 30 1 GIEF biogenic,in-vitro COc1cc(Cl)cc(C=O)c1OCc1nc2cc(C#N)cc(Cl)c2[nH]1 587064391 AGPTXILMHSYKQS-UHFFFAOYSA-N 376.199 4.141 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C2(N)CCCCC2)cc1 587906374 CMVQVZQXEZMPOQ-UHFFFAOYSA-N 382.891 4.349 30 1 GIEF CC=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2O)C1=O 2356695887 AMDNVTSDWCHFAA-UHFFFAOYSA-N 376.364 4.018 30 1 GIEF C=CC[C@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O 26185587 WBRJNNNHPLIPLS-QGZVFWFLSA-N 380.444 4.162 30 1 GIEF CC(C)(C)O/N=C/c1cccc(NC(=O)NC(=O)c2c(F)cccc2F)c1 58499081 GMVLUFBJQVXNOJ-SSDVNMTOSA-N 375.375 4.076 30 1 GIEF N#Cc1cc2nc(-c3cc(F)ccc3-n3cnc4ccccc43)[nH]c2cc1C#N 587159888 XIBBKEXJSDPFTQ-UHFFFAOYSA-N 378.370 4.451 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2occ(O)c2c1 587895006 ALIKPFVOUSUMQL-UHFFFAOYSA-N 392.213 4.295 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)N(CCCC)CCCC)=C\CC[C@@]1(C)O[C@@H]21 1772610831 YYPMGEDBJOLGLQ-VGQFNEPRSA-N 389.536 4.171 30 1 GIEF CC1=C2CC[C@H](C)[C@@]2(c2c(O)c3c(C)cccc3oc2=O)[C@](O)(CC(C)C)C1=O 2356478627 LADSGMVXUXSTBY-NGSRUVMCSA-N 396.483 4.151 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](OC(C)=O)[C@H]2O[C@]12C 2356481409 PIRBWKHZKPMBQG-OUUKCGNVSA-N 378.509 4.356 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356668971 IIPVSGPTPPURBD-HSZRJFAPSA-N 382.456 4.411 30 1 GIEF CCN(CC)C(=O)[C@H]1C2=C(C[C@H](c3ccccc3)[C@@H]1C(=O)O)CC(C)(C)CC2=O 31597093 FUXLDXFRSJXUQG-QMMLZNLJSA-N 397.515 4.045 30 1 GIEF in-man COc1ccc(Oc2nc(C)ccc2/C(=N/O)N2Cc3ccccc3C2)cc1 72181034 UYVWDLXDNYBUQK-FLFQWRMESA-N 375.428 4.343 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@H]2CC[C@H]1C3 137081507 GBAYHCBQSSWKTG-CJFCYIKISA-N 390.520 4.073 30 1 GIEF endogenous,in-man CC(NC(=O)Nc1c(F)c(F)c(F)c(F)c1F)(C(F)(F)F)C(F)(F)F 68574877 WNHJUMHPZAZVAA-UHFFFAOYSA-N 390.152 4.387 30 1 GIEF biogenic COc1ccc(Cl)cc1C#Cc1cc2[nH]c(=N)oc2c(Br)c1F 587916832 SBFCOVVTMUYXOP-UHFFFAOYSA-N 395.615 4.204 30 1 GIEF CO[C@H](C)COC1CCC(c2nc3cc(C#N)cc(Br)c3[nH]2)CC1 587953056 YZXBQGRFQPFCDF-LMWSTFAQSA-N 392.297 4.275 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587174440 JUWGWUNOZRXYFX-AWEZNQCLSA-N 398.239 4.060 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(F)(F)F)cc1S(C)(=O)=O 587913673 BTBZIJYRPIGCQC-UHFFFAOYSA-N 388.794 4.171 30 1 GIEF N#Cc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)ccc1O 587189133 YRKOPDLQIPGDSJ-UHFFFAOYSA-N 393.038 4.332 30 1 GIEF CCn1c(C)nc2cc(C(=O)OC)cc(C#Cc3cc(Cl)ccc3OC)c21 587911382 GLGIMDDFPXPXOY-UHFFFAOYSA-N 382.847 4.213 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc(-n3cccn3)c(F)cc2[nH]1 587228320 NXNSOCIPXLSJTG-UHFFFAOYSA-N 385.487 4.297 30 1 GIEF Cc1c(F)ccc2c1[C@@](c1ccccc1C#N)(c1cccnc1Cl)NCC2 962088296 DVKGMWAKHSXSLX-JOCHJYFZSA-N 377.850 4.492 30 1 GIEF CCN1C(=O)/C(=C/c2ccc(OC)cc2)S/C1=N\c1cccc(C(=O)O)c1 8227371 VCBPEIXRLGPTIO-ICSPAVNMSA-N 382.441 4.017 30 1 GIEF C=CCSc1nnc2c(n1)OC(C)(C)Nc1ccc(Br)cc1-2 2470560 FFNYDSSNAXGVKG-UHFFFAOYSA-N 379.283 4.120 30 1 GIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 103522953 UUZMCGNWAMJZCG-ONZPZFSWSA-N 375.852 4.338 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1 2356567365 QJDKAFMLUWHXPD-JTHBVZDNSA-N 384.472 4.203 30 1 GIEF CO/N=C(/c1cc(OC)c(OC)c(OC)c1)c1csc(-c2ccccc2)n1 72114353 UFWGMAFLYBFNBY-PYCFMQQDSA-N 384.457 4.235 30 1 GIEF C=C(C)[C@@H]1Oc2ccc3oc4cc5c(c(O)c4c(=O)c3c2[C@@H]1O)C=CC(C)(C)O5 85947447 WLMRWQPXGXVFKO-VXKWHMMOSA-N 392.407 4.207 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 587192356 ZNDLLPFVFPFBJB-MRVPVSSYSA-N 377.629 4.385 30 1 GIEF N#Cc1cc(O)cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)c1 587191888 SWLTUDVYMFSIPY-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF C[C@@]1(c2cn3cccnc3n2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195155 OMQGCGBLQUOIQN-QPPBQGQZSA-N 379.467 4.116 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2c(C)[nH]c3ccc(OC)cc23)c(OC)c1 1772596874 QPTWHJUCJZJPDI-VQHVLOKHSA-N 381.428 4.407 30 1 GIEF CNC(=O)/C(CCCCCCC(=O)Nc1cccc(-c2ccccc2)c1)=N\O 71318457 AQIVCGJHCIHEGA-QQTULTPQSA-N 381.476 4.209 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(C)cccc2C)c2cccc(O)c12 102408430 NSFUQORBFXJOPU-NHDPSOOVSA-N 393.439 4.200 30 1 GIEF COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1ccc(Br)cc1)[C@@H](C2)C3=O 587418482 QVLZEGBKINPRRI-TWOQFEAHSA-N 398.256 4.271 30 1 GIEF N#Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883113 WSQRIRBPEJVYMO-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@]1(C)O[C@H]1COC(C)=O)C(C)C 2356399687 DGPJCQKLZRTTKI-SPHOGXRMSA-N 394.552 4.334 30 1 GIEF C=CCN1CCN([C@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 22939504 PAIJMERJJOWHIB-XMMPIXPASA-N 391.559 4.062 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C(C)=CC)[C@@H]1OC(C)=O 2356515272 ITVOVGSMBRWKBA-UNRQQWAHSA-N 376.493 4.014 30 1 GIEF C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)cc1 66259490 UKNSWARPXSWAEQ-OEAKJJBVSA-N 380.400 4.054 30 1 GIEF O=[N+]([O-])c1ccc2nc(NCCc3ccc(/N=C4\NCCS4)cc3)sc2c1 49032060 LGGZIHWFCWXOHL-UHFFFAOYSA-N 399.501 4.183 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40953894 BWUBPISBTSAYRL-HUTHGQBESA-N 380.271 4.380 30 1 GIEF COc1ccc(COc2ccc3[nH]c4c(c3c2)CC[C@H]4CC(=O)O)cc1C#N 299821991 CVHLFWAJTICXGN-AWEZNQCLSA-N 376.412 4.132 30 1 GIEF CCc1nc(Cl)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587897869 YNOGZIPAABXJRP-UHFFFAOYSA-N 387.719 4.376 30 1 GIEF C=C(C)COCCNc1ccc([C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587433729 VETDPYPGQNPUNQ-HYBUGGRVSA-N 393.483 4.363 30 1 GIEF N#Cc1cc2nc(-c3cc(F)nc(N4CCCC4)c3)[nH]c2cc1C(F)(F)F 587177217 CYHXRVKYRVLUEL-UHFFFAOYSA-N 375.329 4.255 30 1 GIEF COC(=O)c1cc(F)c(Br)c(C#Cc2cc(Cl)ccc2OC)c1 587915266 NHDFYSZFAOWYAD-UHFFFAOYSA-N 397.627 4.437 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccc1OC(F)(F)F)[C@@H](C2)C3=O 587420806 HLGHXEZZNBRKJW-LIRRHRJNSA-N 389.329 4.150 30 1 GIEF CCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882214 PQFCONBIRGOGAU-UHFFFAOYSA-N 376.283 4.493 30 1 GIEF COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509470 ZIRCODDKLMBCJY-FDDCHVKYSA-N 383.488 4.408 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C(C)=O)c1 587900571 SMRBOOQGTMZIAO-UHFFFAOYSA-N 378.653 4.296 30 1 GIEF CN(C)CCC[C@]1(c2ccc(Br)cc2)OCc2cc(C#N)ccc21 103245820 SOYXTZZNZQFLGF-HXUWFJFHSA-N 385.305 4.436 30 1 GIEF CC(=O)Oc1c(/C=N/N=C(\N)c2ccncc2)cc(C(C)(C)C)cc1C(C)(C)C 28569928 OLHWWDGXSIFXGZ-VULFUBBASA-N 394.519 4.341 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1nc(-c2ccc(Br)cc2)cs1 82064290 CCKFEIKROUNIAC-AWEZNQCLSA-N 392.322 4.342 30 1 GIEF O=C(Nc1ccc(F)c(F)c1)C(Br)(C(F)(F)F)C(F)(F)F 68574725 YDTBUCPLANOXJD-UHFFFAOYSA-N 386.036 4.162 30 1 GIEF biogenic COCCc1cc(-c2ccnc3[nH]nc(C(F)(F)F)c23)cc(C2(C#N)CC2)c1 299836115 GLPTXBMIPMQOPZ-UHFFFAOYSA-N 386.377 4.388 30 1 GIEF COC(=O)c1cc(F)c(C#Cc2cc(Cl)ccc2OC)c(Br)c1 587915439 RIUVYTWUSLDQDY-UHFFFAOYSA-N 397.627 4.437 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CC(=O)O)c1 587904226 FOZOICHMNUBUJT-UHFFFAOYSA-N 379.637 4.138 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)cc(OC)c1 103993061 DFDRWNCHVYVEDV-AZZGVMCLSA-N 385.460 4.321 30 1 GIEF C[C@@H](O)[C@@H](Nc1ccc(C#N)c2ccccc12)c1nnc(-c2ccc(C#N)cc2)o1 115973910 GUNKXJBZHJABGW-SPLOXXLWSA-N 395.422 4.167 30 1 GIEF CC(=O)c1ccc(-c2c(C#N)c(N)nc(Sc3ccc(O)cc3)c2C#N)cc1 28566812 CCNIUHOULFQSDA-UHFFFAOYSA-N 386.436 4.134 30 1 GIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](OC)[C@](C)(O)C[C@@H]2[C@@H]2O[C@]21C 2356717081 GODAEQZGMJZPEP-GFLLNAMCSA-N 388.548 4.240 30 1 GIEF CCCCCCCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1 43023913 WXLTUTVHDITKRP-UHFFFAOYSA-N 395.975 4.486 30 1 GIEF COc1ccccc1/C=C1\Oc2cc(OCCCN3CCCC3)ccc2C1=O 299822879 PKWPVSRLKAUXKC-JCMHNJIXSA-N 379.456 4.176 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(I)cn1 587917433 JVXCDRFHJLTMDP-UHFFFAOYSA-N 383.616 4.056 30 1 GIEF N[C@H](N=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090399 UHRQWFSFAVFUAY-SSDOTTSWSA-N 394.197 4.211 30 1 GIEF C/C(=N/Nc1cc(N2CCCCC2)nc(C)n1)c1ccc(Br)cc1 13152440 ANYPJMIYSNPMPB-XKZIYDEJSA-N 388.313 4.374 30 1 GIEF C=CCc1cc(OC)c(O[C@@H](C)Cc2cc(OC)c3c(c2)OCO3)c(OC)c1 13311392 KMIKEENHZISTPD-AWEZNQCLSA-N 386.444 4.180 30 1 GIEF biogenic CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N 35087232 JOADUUODAQGQEA-UHFFFAOYSA-N 385.924 4.161 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CCCC3)cc2)s1 36185011 RDEMHJMDZIOERT-OAHLLOKOSA-N 384.501 4.381 30 1 GIEF N#CCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 299864798 MWRFBRVQFKNMML-UHFFFAOYSA-N 379.276 4.170 30 1 GIEF Cc1cc([C@@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1F 587329229 DJOWVSGMFDHLSD-FYYLOGMGSA-N 394.373 4.432 30 1 GIEF N#Cc1ccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587588848 MBTIFKPIARKHML-OFNKIYASSA-N 382.375 4.448 30 1 GIEF CC(C)c1ccc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878762 SXAJOYTULDQWDA-UHFFFAOYSA-N 375.299 4.409 30 1 GIEF C[C@@H]1Cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2C1=O 587888069 HLMLSVPJUCIWGI-CYBMUJFWSA-N 386.278 4.079 30 1 GIEF Nc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894452 KQRNMKDHXUQXJV-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)C=N[C@@H]6[C@H]2[C@H]1[C@@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]3[C@@]46CCC5 2356787598 VHNBBQRITVSNFR-PVTKRQMKSA-N 395.543 4.087 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@H]1c1ccc(OC)c(OC)c1 6206441 KQHYUKDHQXMGCL-PGRDOPGGSA-N 380.440 4.023 30 1 GIEF COc1ccc(OC)c(C(=O)/C(Br)=C/c2ccc(N(C)C)cc2)c1 29569448 SVZWQTISWBWJQA-BOPFTXTBSA-N 390.277 4.389 30 1 GIEF COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)c1 95598374 FOWKPAQNTXMWQQ-UHFFFAOYSA-N 386.455 4.209 30 1 GIEF N#Cc1c(-c2cccc(I)c2)[nH]c2cc([N+](=O)[O-])ccc12 587646087 STZDZYQGRLHUIJ-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2c1 587015806 BNGVWZUJHHNLGF-LBPRGKRZSA-N 375.251 4.172 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc2cccnc12 587896843 ZJHGDQWRXFESSE-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1 5651372 SWJLTKXURNHVHE-KNGQJCCUSA-N 390.863 4.300 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@H]2CCCCC[C@@H]2S3)cc1 28948941 PFOJNWNAPBUPNV-HOTGVXAUSA-N 399.541 4.379 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95798470 PERLLDRHQFTPLU-YTFSRNRJSA-N 389.499 4.048 30 1 GIEF Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)/C=C/c2ccc(O)cc2)cc1 137744914 YHQLCYQGRJWRFU-XNTDXEJSSA-N 393.464 4.398 30 1 GIEF CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@H](C)[C@@]2(C)CC[C@@H](C)CC(=O)O 238749472 XUAJWQKIERIVIK-APLIQRHDSA-N 378.509 4.398 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@@H](CN)Cc3ccc(Cl)cc3)nc2c1 587070573 QJIVBXVAYWJRDU-GFCCVEGCSA-N 389.684 4.135 30 1 GIEF N#Cc1ccc2c(c1)OC=C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568726 DCIZONDNQIUCPG-NFBKMPQASA-N 383.359 4.027 30 1 GIEF CC(=O)c1c(C)[nH]c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1C 587623764 OVVCWTSEDKWKNQ-UHFFFAOYSA-N 396.248 4.493 30 1 GIEF COc1cc2sc3ccc(C#Cc4ccc(N)cc4)cc3c(=O)c2cc1OC 12477062 QPNBICQUNGLKFI-UHFFFAOYSA-N 387.460 4.414 30 3 GIEF COC1=C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H](C)[C@H](c2ccccc2)CC1=O 38142264 AXLXRMVMHAETAY-YSGRDPCXSA-N 397.902 4.495 30 3 GIEF COc1cc(/C=C2\Oc3ccc(C#Cc4ccc(O)cc4)cc3C2=O)cc(OC)c1 61948133 KBJSXLBQQHWEOV-OYKKKHCWSA-N 398.414 4.425 30 3 GIEF COc1ccc(Sc2c(C#N)[nH]c3cc(S(C)(=O)=O)ccc23)c(Cl)c1 28347847 VCZLGEIZUGWHAL-UHFFFAOYSA-N 392.889 4.256 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 142799209 HHROUKGGPXNOOL-IKRAPHRESA-N 388.552 4.219 30 1 GIEF O=C(O)[C@H](Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1 299844682 RBCKKTFWDBMGHB-UPQSEYGOSA-N 389.451 4.355 30 1 GIEF N#Cc1cc2nc(-c3cc(Br)cnc3F)[nH]c2cc1C(F)(F)F 587178087 PHZNAEKLAHMVCO-UHFFFAOYSA-N 385.118 4.417 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)c(C#N)c2)N1 587718176 MVLQFUKLRUKIFM-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF Cc1cccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587817603 CXBIZGLRTUXKKZ-VRHCTWJESA-N 376.269 4.455 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1C 587918610 ZBCJVWOVFSQPPU-UHFFFAOYSA-N 391.920 4.134 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 2356663848 XZRIAJAPOCCPDH-MZURWIMNSA-N 398.499 4.040 30 1 GIEF C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1c(O)cc(C)oc1=O 5212222 KYPVHSLMEHWEIX-KEBDBYFISA-N 375.837 4.267 30 1 GIEF CN(C)CC#CCCC(=O)[C@](O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2 13825149 XXUCTEDVYOPNNY-HJXGXESUSA-N 379.544 4.005 30 1 GIEF CCOc1cc(/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1OC(F)F 587129552 DPOJEMYSAWQWFR-XQRVVYSFSA-N 380.354 4.477 30 1 GIEF O=C1c2ccc(O)cc2O[C@@]2(C(=O)C=Cc3ccccc32)[C@@H]1c1ccc(F)cc1 587355441 USXCLMVPUIGJAF-VWNXMTODSA-N 386.378 4.382 30 1 GIEF COc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587567480 CXVCPUUTIPHJFM-NFBKMPQASA-N 387.391 4.172 30 1 GIEF CC#Cc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26154786 BQPMHZMKZJJYCK-CRICUBBOSA-N 378.431 4.033 30 1 GIEF CCn1c(CCCc2c[nH]c3ccccc23)nc2cc(/C=C/C(=O)NO)ccc21 38346065 FMRDHCIILDHHKR-ACCUITESSA-N 388.471 4.231 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2onc(Cl)c2c1 587887015 ZRLLQSRRAJQJLM-UHFFFAOYSA-N 393.657 4.498 30 1 GIEF COc1ccc(Cl)cc1C#Cc1nc(Br)cn2c(Cl)cnc12 587912921 RKSHEQHFEBETMO-UHFFFAOYSA-N 397.059 4.207 30 1 GIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(F)c1 1857762102 BZVBYVBTOKBNTA-UHFFFAOYSA-N 379.431 4.227 30 1 GIEF CC(=O)OCC=C1CC[C@]2(C)[C@H](CC[C@]3(C)C(C)=CC(=O)C[C@@H]32)[C@H]1OC(C)=O 2356524572 JUXKRJBALAXPRY-BMXMUORJSA-N 388.504 4.159 30 1 GIEF C#CCN1C(=O)[C@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 36381940 KKWYAOFFMJWOCR-NBGIEHNGSA-N 385.463 4.210 30 3 GIEF COC(=O)/C=C\C(=O)c1sc(Nc2cccc(C)c2)nc1-c1ccncc1 72984672 JTQGYRHAKYCEJC-SREVYHEPSA-N 379.441 4.169 30 1 GIEF C[C@@H](Oc1ccnc2ccccc12)c1cn(-c2ccc(C#N)c(Cl)c2)nn1 43013735 NNDZRDCPXPHYAW-CYBMUJFWSA-N 375.819 4.481 30 1 GIEF COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)[C@H]3CC[C@@H]2N3C)cc1 40900185 OZAOMVHKXMOQGV-CVCYWGCFSA-N 375.468 4.216 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1c(Cl)cccc1Cl 40953454 QQQXAACGNHUCFY-LZVRBXCZSA-N 380.271 4.380 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(C#N)c2)N1 587728542 ALODWOOPGNAUHE-HXPMCKFVSA-N 384.252 4.151 30 1 GIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(CC(=O)O)cc1OCC 587900846 RIMKTDYJICEQPQ-UHFFFAOYSA-N 388.847 4.173 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1C#N)(c1cccnc1Cl)O2 587380254 RTQLXEVGUBXBOA-QFIPXVFZSA-N 389.842 4.406 30 1 GIEF Cc1ncc2c(n1)CCC[C@@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963198912 BCQZTDQOUPONAT-LOSJGSFVSA-N 380.495 4.488 30 1 GIEF Cc1ccnc2c1CCN[C@]21C=C(c2ccccc2)C(=O)C=C1c1ccccc1 963065509 FAKIOKAZGKHHCR-SANMLTNESA-N 378.475 4.481 30 1 GIEF COc1ccccc1/C=N/Nc1nnc2c3ccccc3c3ncccc3c2n1 17253673 ZABCSDGWSVEAJI-ZMOGYAJESA-N 380.411 4.181 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](CC)CCCC)[C@]4(CO4)[C@@H]3C[C@H]12 1857650823 MRSIKQPUOPUMRM-JSPOBDBASA-N 390.520 4.192 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccccc2F)cc1 137862093 GDIHWBINYGMJDV-VGOFMYFVSA-N 397.427 4.228 30 1 GIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)OC(=O)C=C(C)C)C2=O 66252301 AKSOTMUOVHSZEO-QGZVFWFLSA-N 398.455 4.244 30 1 GIEF Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1 95590724 BXQRDOOCYOERLZ-UHFFFAOYSA-N 386.842 4.343 30 1 GIEF COc1ccc2c(c1)C=C(C(=O)/C=C/C1=Cc3ccc(OC)cc3OC1)CO2 96907870 MPOKYHGOTKLEAG-XVNBXDOJSA-N 376.408 4.081 30 1 GIEF COc1ccc([C@]2(C#N)CC[C@@H](C(=O)OC)CC2)cc1OCc1ccccc1 299829978 NFNXPQXFHSHPBU-RXAXNXDRSA-N 379.456 4.399 30 1 GIEF N#Cc1cc2nc(Cc3cc(F)cc4c3OCOC4)[nH]c2cc1C(F)(F)F 587172159 XUSZSMIMZOJJRK-UHFFFAOYSA-N 377.297 4.050 30 1 GIEF O=C[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587328062 AOAQGZBNLGAAKD-IFMALSPDSA-N 398.336 4.263 30 1 GIEF COc1ccccc1[C@@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735702 XGYPNNOYINCLAO-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF Cc1cnc(Nc2ccc(/C=C/C(=O)NO)cc2)nc1-c1cc2ccccc2o1 1772589643 FREGDZUPJZDGER-DHZHZOJOSA-N 386.411 4.460 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CCC(C)=CCO 2356460918 ONPOWLBCRWGGSD-XTUPKSGUSA-N 392.536 4.199 30 1 GIEF COc1ccc2c(c1)[C@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 4809572 VBXSQAHNAMJDFF-HXUWFJFHSA-N 396.483 4.389 30 1 GIEF N#Cc1ccc(OCc2ccc3c(c2)OCO3)cc1/C=C(/C(=O)O)c1ccccc1 13780367 XLSHQHHQPZNFIN-CIAFOILYSA-N 399.402 4.491 30 1 GIEF C/C(=C\C[C@]1(O)Oc2cccc(C)c2C1=O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O 14492214 GVTHSGZHUOJHBB-RBQMGWEQSA-N 398.499 4.218 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1CC[C@](C)(O)[C@@]1(/C=C\C)C[C@@]3(C[C@H]21)C(=O)C[C@@]1(C(C)C)C[C@@H]31 95909665 MKSIZNIZSVXLRJ-MBPBTWAASA-N 398.543 4.223 30 1 GIEF biogenic,in-vitro Cc1cccc(C)c1Nc1cccc(C(=O)NCCCCCCC(=O)NO)c1 118355921 WFNOQGQCDFZAQO-UHFFFAOYSA-N 383.492 4.233 30 1 GIEF CN1CCC[C@H]1CCN1CCSc2cc(/N=C(\N)c3cccs3)ccc21 142646267 IXAGWAZITAGGPU-INIZCTEOSA-N 386.590 4.182 30 1 GIEF Cc1ccsc1-c1sc(/C=N/OCCN2CCC[C@H](C(=O)O)C2)cc1C 1857582714 OZLPZTIKJDWGMA-BBJIBYMTSA-N 392.546 4.241 30 1 GIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)cc2)cc1 40891839 RZPSXCDCYRCAQF-LFYBBSHMSA-N 386.245 4.438 30 1 GIEF O=C(/C=C(\O)C(=O)O)/C=C/c1cc(-c2ccccc2)cn1Cc1ccc(F)cc1 299868252 ZKXLYZRRHRYSKC-SNOGGGIRSA-N 391.398 4.451 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)c(Br)nn2C 587913623 ZEORBNXJUKUXDM-UHFFFAOYSA-N 375.653 4.398 30 1 GIEF C=CC[C@@](C)(N)c1nc2ccc(-c3nnc(-c4ccc(OC)cc4)o3)cc2[nH]1 587257797 NHVPRYAIOZPUMS-OAQYLSRUSA-N 375.432 4.039 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)CC(=O)C(F)(F)F)c1 587912920 RJTHQHZWPHFTTC-UHFFFAOYSA-N 380.749 4.453 30 1 GIEF CCCCCc1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880579 RZUYQRLBWBIPPT-UHFFFAOYSA-N 390.314 4.227 30 1 GIEF COc1c([C@@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1 1857583663 VZMYMYAVCCFWMF-GFCCVEGCSA-N 394.866 4.136 30 1 GIEF C=CCN1[C@@H]2Cc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)cc12 31841134 OLODCUAUWYJGSM-RTBURBONSA-N 381.472 4.104 30 1 GIEF CN1CCC(COCc2cc(C#N)cc(C3CC3)n2)(c2ccc(F)cc2)CC1 95586808 DTQNTNJTPOGBBI-UHFFFAOYSA-N 379.479 4.150 30 1 GIEF C[C@]12CC[C@@H]3c4ccc(C(F)(F)S(=O)(=O)O)cc4CC[C@H]3[C@@H]1CC[C@H]2C=O 169726524 LNZQXJIIWRHGSR-SXXASDTRSA-N 398.471 4.295 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(C3CC3)n[nH]c2c1 587885946 XLLUNAYIIPKZFE-UHFFFAOYSA-N 398.293 4.458 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OCC#N)c(Br)c1 587899861 GLXUSTZOKLMMQT-UHFFFAOYSA-N 376.637 4.413 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(C#N)cc4)[C@@H]3C[C@H]12 103203018 OJIBJWGRLULSGL-VVIZLYFNSA-N 379.456 4.028 30 1 GIEF N#Cc1ccnc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)c1 169302860 MAUPZBOOKBGXMS-UHFFFAOYSA-N 394.906 4.266 30 1 GIEF COc1cc2c3c(c1)O[C@](C)(c1ccc(C#N)cc1OCC1CC1)[C@@H](C2)C3=O 587428880 MUYLNJYSCMUHDU-FDDCHVKYSA-N 375.424 4.018 30 1 GIEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CCCc2ccccc21 72180178 MUGVIRPCBYRZTC-DAFNUICNSA-N 377.419 4.388 30 1 GIEF C=CC[C@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 84712146 STQVIMLEHJYATM-RBBKRZOGSA-N 381.451 4.362 30 1 GIEF CN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)n2)CC1 100411252 HRKVZMGUPVYSKL-ROMGYVFFSA-N 387.487 4.003 30 1 GIEF N#Cc1cccnc1N1CCC(C(=O)N(CC2CC2)c2ccc(Cl)cc2)CC1 169303348 WURCVWYBPUUXFA-UHFFFAOYSA-N 394.906 4.266 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)cc1NC(C)=O 587900737 UFSSJWQJTRCORS-UHFFFAOYSA-N 394.652 4.175 30 1 GIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccnc(F)c2)ccc1C#N)C(=O)O 13558062 GSJIZNKEIYNECC-NRFANRHFSA-N 392.386 4.185 30 1 GIEF N#CCCn1nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)oc1=S 13826719 JMLKIELBGUYKNC-UHFFFAOYSA-N 382.401 4.273 30 1 GIEF COc1ccc(Nc2nc3sc4cc(Cl)ccc4n3c(=N)c2C#N)cc1 98081996 WKHQBEWSVHEATK-UHFFFAOYSA-N 381.848 4.306 30 1 GIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/OC2CCCC2)cc1 103206596 LAHRDICYIYBEPB-FSJBWODESA-N 387.386 4.220 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1[N+](=O)[O-] 587893870 IFEUMBVSPRWSAL-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF O=C1Nc2ccc(F)cc2C1=NNc1nc(-c2ccccc2)nc2ccccc12 653687075 JAFZXZIWZBKJOD-UHFFFAOYSA-N 383.386 4.204 30 1 GIEF N#CCCCc1nc2nc(C(=O)c3ccccc3)c(-c3ccccc3)c-2c(O)[nH]1 653691228 KGOAHDGIYTZADC-UHFFFAOYSA-N 382.423 4.359 30 1 GIEF Cc1ccc(-c2cc(C(F)(F)F)nn2Cc2ccc(C(=O)NO)cc2)cc1 1857642720 CRJOTIVIHHXBSQ-UHFFFAOYSA-N 375.350 4.045 30 1 GIEF O=C(NO)c1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 1911574296 MUKKOILSTCMWPL-UHFFFAOYSA-N 392.255 4.096 30 1 GIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3cccc(F)c3)cc2)c1 100101470 ASMOYHDJBIJOJA-QEIWAGNOSA-N 383.470 4.304 30 1 GIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccc([N+](=O)[O-])cc1 29059923 PLFJMTKUJWPCGG-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF C[C@@]12C(=CC(=O)C[C@@H]1C#N)[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 118930332 WERHCNOECYOTDI-MKNQZBNGSA-N 391.511 4.056 30 1 GIEF C#CCN1C(=O)[C@@]2(O[C@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66113827 KKWYAOFFMJWOCR-CPJSRVTESA-N 385.463 4.210 30 1 GIEF Sc1nnc(COc2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1 49112923 HRJCSHCAYGGSRC-DJKKODMXSA-N 379.272 4.335 30 1 GIEF COc1cccc(C(=O)c2ccc(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2)c1 587933346 YZMBAEQNHMFZRD-UHFFFAOYSA-N 388.814 4.390 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc2c1 587143088 VSDOXMRUINXVAP-CYBMUJFWSA-N 393.647 4.232 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C=O)c1 587917612 NLRGKJWSNUJNEH-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF O=[N+]([O-])c1ccccc1/C=C/C=N\n1c(S)nnc1-c1ccc(Cl)cc1 15979109 HMJRARSIBSVSPK-QPZXCGJUSA-N 385.836 4.343 30 1 GIEF COc1ccc(/C(Cl)=C(\C=N/O)c2ccc(OC)c(OC)c2)cc1OC 17217309 NHKNWQYJZGAGRG-RDEUSQHUSA-N 377.824 4.288 30 1 GIEF CC(C)[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(F)ccc1C#N)c1ccccc1 29391719 CVLMLQAJUKLHIW-QFIXIFRTSA-N 379.435 4.118 30 1 GIEF CCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O 100973047 KAGVTWFRBPIJGZ-HKUYNNGSSA-N 386.529 4.142 30 1 GIEF CC1(C)OB(c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)OC1(C)C 205413311 HJBGPWOKDPCJAT-FDGPYGQJSA-N 380.337 4.411 30 1 GIEF CCCCc1cc(=O)oc2cc(OCc3nc4cc(C#N)c(C#N)cc4[nH]3)ccc12 586918590 ORJFMJSZQIGTKS-UHFFFAOYSA-N 398.422 4.334 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3O[C@H](CC#N)C[C@@H]32)N1 587729989 DYOABMDPHMHOBK-OQLKQPDBSA-N 393.300 4.189 30 1 GIEF CN1C(=O)C[C@H]2CN[C@@]3(C(=O)C=C(C(C)(C)C)C=C3C(C)(C)C)c3cccc1c32 963036550 TXGABNYPQUFHCR-MQNRADLISA-N 392.543 4.463 30 1 GIEF CN1[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152025 RESZDJROOFXNAI-NHCUHLMSSA-N 375.472 4.327 30 1 GIEF CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC/C(C)=C/C(=O)O)C(C)=CC[C@@H]2[C@]1(C)C=O 238766148 SQTSIZXKPVKBRG-PLJZUUASSA-N 376.493 4.317 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587191071 NHXUEUJGTORYGO-ZDUSSCGKSA-N 393.402 4.350 30 1 GIEF CC(C)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884547 MJLNEWAFMGICLX-UHFFFAOYSA-N 389.326 4.202 30 1 GIEF COc1ccc(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894767 ZIIYLRJUPNZDFD-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF CCCCCCC[C@H]1O[C@@H]1[C@H](OC(=O)CC(C)C)C(=O)NCc1ccccc1 1772578500 SWBLSILGNWSOSV-HJNYFJLDSA-N 389.536 4.389 30 1 GIEF COc1cc(O)c(Cc2cccc(O)c2O)c(O)c1C(=O)C=Cc1ccccc1 2356420317 WEHFIEZHFRETHH-UHFFFAOYSA-N 392.407 4.005 30 1 GIEF COc1cc2sc3ccc(C#CC4(O)CCCCC4)cc3c(=O)c2cc1OC 12476721 VAHPVQPBJAIQNI-UHFFFAOYSA-N 394.492 4.479 30 3 GIEF CCOc1cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@@H]32)cc(Cl)c1O 8463257 OQEBXYRJMPTGCJ-RBUKOAKNSA-N 387.863 4.359 30 1 GIEF N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)[C@@H](O)[C@H]1O 18179053 MTTUERYEXXCQBJ-BGYRXZFFSA-N 384.524 4.250 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccccc2)n1 474609619 RIRDVWOGLSTKHB-UHFFFAOYSA-N 390.468 4.488 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)N[C@H](C)Cc1ccc(F)c(Br)c12 587823693 QYZZSCXAGLZSIS-BLVKFPJESA-N 378.285 4.429 30 1 GIEF Cc1n[nH]cc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883359 ICHATLSUUYAMNQ-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152141 CTQWKDVVICRICO-FGZHOGPDSA-N 390.507 4.471 30 1 GIEF 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(OC)c1 103203038 HAYDLFCUSAEJCC-FRSVKTGGSA-N 384.472 4.165 30 1 GIEF N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccccc4)oc3c2)c1 64539436 TUPKOLKHCBSCGH-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)O)[C@@H]1C#Cc1ccccc1 26578121 AHGQCZIBMNDMQZ-ICBALBMBSA-N 387.435 4.431 30 1 GIEF COc1cc(/C=C/C(=O)/C=C/c2ccc(OC)c(Br)c2)ccc1O 653786026 VQWDKDSJBJVXCT-FCXRPNKRSA-N 389.245 4.468 30 1 GIEF C=CCOc1ccc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(OCC=C)c1 587441139 CYMYIRUBVUDJPL-JPYJTQIMSA-N 378.424 4.314 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c[nH]nc2cc1Cl 587886182 FTUSPOFXTOSQMS-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CSc1ccc([C@@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587844119 KLLHNCHHIIACNR-ADLMAVQZSA-N 394.309 4.287 30 1 GIEF CCOc1c(C)cc(C#N)cc1CNCCCNc1cc(O)c2ccccc2n1 13487788 GBINNPCCEWIMNL-UHFFFAOYSA-N 390.487 4.111 30 1 GIEF C=CCc1cc2c(c3c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]3C)OCO2 2356336832 NURXSAWWSQDCDU-BLVKFPJESA-N 384.428 4.407 30 1 GIEF COc1cc2c(cc1OC)C(=O)C(=Cc1cc(Cl)c(O)c(Cl)c1)C2=O 26498870 VKUBPZVMNIKJSL-UHFFFAOYSA-N 379.195 4.179 30 1 GIEF COc1ccc(Oc2ncccc2/C(=N/O)N[C@H]2CCc3ccccc32)cc1 72184916 KMGGFQIPBDECML-FQEVSTJZSA-N 375.428 4.295 30 1 GIEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 45291261 YIDBEUCIZSHDKE-RCJNZMBZSA-N 392.528 4.016 30 1 GIEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@H]2CC[C@](C)(C#N)[C@H]3CC[C@](C)(C#N)[C@@H](O)[C@@H]32)O1 238733942 BAFWSRLHCKLKHU-NGTVHILMSA-N 383.536 4.331 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)O)c1 587881401 WXISNZGYOXQDIJ-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF COc1ccc2c(c1OC)[C@]1(c3ccccc3SC[C@@H]1C#N)N(C)[C@H](C)C2 962630650 NQRLOJQZVWOGLM-RQVMVGKASA-N 380.513 4.069 30 1 GIEF CC[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 36408425 DOUYVHLXGYRPAP-OAQYLSRUSA-N 377.469 4.248 30 1 GIEF Cc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2ccc(C(C)C)cc2)c1 71319122 FDYSIMGSQYFBBJ-IIBYNOLFSA-N 393.483 4.078 30 1 GIEF N#Cc1cc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)ccc1N 587250604 ZYMJHCYALSMXLR-UHFFFAOYSA-N 397.154 4.345 30 1 GIEF CCO/C=C(/C(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587346175 HLEMRTGADNALLO-JLZQVKQZSA-N 384.403 4.158 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2cc(C)c(Br)cn12 587912737 XNAPQPHTEBRKQG-UHFFFAOYSA-N 375.653 4.467 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1NC(N)=S 587919808 XOHODWVZEXRUFH-UHFFFAOYSA-N 395.709 4.166 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccccc3C)cc1)C2 1772578647 SUKGEQOUVPURIK-CIAFOILYSA-N 386.471 4.170 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 2356390067 PHJRUQKEJPSVIY-AAIMPIBUSA-N 390.520 4.407 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356423322 UZGXOBYFYSABQL-YUVXSKOASA-N 378.509 4.112 30 1 GIEF CC1=C[C@H](CN(C)CCC#N)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356302431 VGJRAUJCHRODHZ-PWRODBHTSA-N 393.535 4.374 30 1 GIEF OCCN1[C@H]2CC[C@H]1CC(=NO[C@H](c1ccccc1)c1ccc(Cl)cc1)C2 101993150 ZYVICWDLYJLRES-FDFHNCONSA-N 384.907 4.421 30 1 GIEF CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1ccc(Br)cc1 102409910 LICHCBXAYIBMKD-FYJGNVAPSA-N 397.276 4.336 30 1 GIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 103522951 UUZMCGNWAMJZCG-GMQRBVGNSA-N 375.852 4.338 30 1 GIEF CO/N=C(/C(=O)OC)c1ccccc1/C=C/C#Cc1ccccc1C(F)(F)F 27635783 IQMSWICFOZSNCN-AVCICLPWSA-N 387.357 4.294 30 1 GIEF CCCCC[C@@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)NS(C)(=O)=O 2356684553 UPGGGACSUDOHOT-VQTJNVASSA-N 397.581 4.419 30 1 GIEF COc1cccc2c1[C@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 40403558 MAXKKONSOWHVSP-JOCHJYFZSA-N 396.483 4.389 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2noc([C@H]3CCCN3)n2)c1 587905374 SHIFZDWCXSZHOK-GOSISDBHSA-N 379.847 4.223 30 1 GIEF CCOC(=O)c1cn2cc(Cl)cc(C#Cc3cc(Cl)ccc3OC)c2n1 587912783 YIOCUMOWLGQTJN-UHFFFAOYSA-N 389.238 4.226 30 1 GIEF Nc1c(Cl)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894087 SFFCRQUOLFWFPV-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC3=C2C[C@H](CC#N)O3)N1 587729405 CPGUIARQUHILQA-RGIROJJOSA-N 391.284 4.458 30 1 GIEF COC(=O)c1ccccc1C#CCCCCC(=O)c1ncc(-c2ccccn2)o1 14979998 VPWDWMHVTBAKOG-UHFFFAOYSA-N 388.423 4.318 30 1 GIEF CCCCCCCCOc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N 205076155 FYVHQKAQTVGKSO-UHFFFAOYSA-N 385.464 4.226 30 1 GIEF C[C@H](CS)C(=O)N[C@@H](CSCc1ccc(C2CCCCC2)cc1)C(=O)O 1903256 SVLSVKUAIUBCEK-KDOFPFPSSA-N 395.590 4.103 30 1 GIEF C[N+]1(CCO)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505061 HWQNEOLBBSKQSE-NPJOHQOCSA-N 375.536 4.266 30 1 GIEF CCOC(=O)[C@@H]1C(=O)C=C(NCCCc2ccccc2)C[C@@H]1c1ccccc1 101643235 UMYFRJQEFMQOTC-GGAORHGYSA-N 377.484 4.029 30 1 GIEF C=C1[C@H](O)CC[C@H]2[C@@]1(C)C[C@@H](OC(C)=O)[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)OC 95911946 MNVUZMNFPKHROO-WPXXNVKASA-N 392.536 4.197 30 1 GIEF biogenic,in-vitro C/C=C\C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 238757721 ORJQJZWWJUNMQV-ZYFXQXJKSA-N 384.472 4.347 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(cnn2C(=O)OC(C)(C)C)c1 587909974 FVOXXYNIXWIOQY-UHFFFAOYSA-N 383.835 4.276 30 1 GIEF Cn1cc(-c2cccc(-c3c(O)nc4cc(Cl)c(C#N)cc4c3O)c2)cn1 36185219 OLWCAGIEEMMBBD-UHFFFAOYSA-N 376.803 4.239 30 1 GIEF COc1cc(C#N)ccc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587732413 LNBFDWLKBVARCD-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF C[C@@]1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C=C(c2ccccc2F)NO1 587157004 QNVIZNBOVYCYQM-SFHVURJKSA-N 388.324 4.384 30 1 GIEF O=C1C=CC(=CNNc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2)C=C1 13122645 JPLDXEBJEDVMCN-UHFFFAOYSA-N 392.768 4.311 30 3 GIEF COC1=C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H](C)[C@H](c2ccccc2)CC1=O 38142263 AXLXRMVMHAETAY-BEVDRBHNSA-N 397.902 4.495 30 3 GIEF O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1ccccc1)NO 34544902 QYNCCBBQZDWNDI-DTQAZKPQSA-N 397.478 4.388 30 1 GIEF Cc1ccc(-c2nc(SCc3ccc([N+](=O)[O-])cc3)nc(O)c2C#N)cc1 49035882 WGHFCLSEIHVALD-UHFFFAOYSA-N 378.413 4.230 30 1 GIEF CCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)c1ccccc1 43439872 HLESZUORPLBPET-SFHVURJKSA-N 385.441 4.484 30 1 GIEF C[C@]12CCC(=O)C=C1CC[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604988 WNJLUJGAVHERHI-WTIAFYNJSA-N 376.408 4.182 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]c(O)cc2cc1F 587895053 BBWCUFDYJZNQSM-UHFFFAOYSA-N 391.229 4.030 30 1 GIEF CC1=C[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)C(C(C)C)=CC1=O 587819444 HYQNDOBHHANAAS-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](OC(=O)C(C)C)C(=O)O)cc1 587905860 LCZTZYYCSUDGRB-LJQANCHMSA-N 386.831 4.073 30 1 GIEF C=CC[C@@H]1CCCC[C@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141995 LLGMISPKZUUFDD-IAMHBRQHSA-N 392.521 4.351 30 1 GIEF COc1cccc2cc3c(nc12)[C@@](c1ccc(C#N)cc1)(C(F)(F)F)NCC3 963064340 HDFUPPZAMPTISS-FQEVSTJZSA-N 383.373 4.067 30 1 GIEF CC1=C2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C(C)C)CC[C@]2(C)[C@@H](O)CC1=O 2356725847 ASFMFQBFHOUIAG-FOZDKVSISA-N 382.500 4.334 30 1 GIEF N#Cc1ccc(/C=C/C(=O)N(Cc2ccco2)Cc2ccccc2[N+](=O)[O-])cc1 1911571795 XOBXXIAZXFIENN-VAWYXSNFSA-N 387.395 4.302 30 1 GIEF C=CC[C@]1(O)C[C@]2(C)[C@@H](OC(C)=O)CC[C@H]2C2=C1c1ccc(OC)cc1CC2 40421300 NZVCQSJCEHZRCW-WMIMKTLMSA-N 382.500 4.454 30 1 GIEF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](/C=N/O)[C@H]4O 84690109 TZLIMXQVAGTQJY-XFQUXIMPSA-N 391.552 4.400 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95871860 VGQBVJHJJAHLBS-YTFSRNRJSA-N 390.458 4.276 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(-n3cccn3)cc1)CC2=O 587481984 YMACQWRCVKTHEA-QHCPKHFHSA-N 387.439 4.305 30 1 GIEF COc1ccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587735260 VHNRPOIWWYRKGL-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 19315037 UCDPUNWEYCMHSF-ONZPZFSWSA-N 386.404 4.060 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(OC)cccc12 1857562916 BQBUKHJNBHVKSH-WIYYLYMNSA-N 397.858 4.114 30 1 GIEF C[C@]1(C#N)CCc2cc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)ccc21 1857595092 PHEPOBHNYKDJCT-RUZDIDTESA-N 394.478 4.011 30 1 GIEF COCCN(/C(=N\O)c1cccnc1Oc1ccc2c(c1)CCCC2)C(C)C 72180113 WVVPCAVTBGSRKX-FLFQWRMESA-N 383.492 4.245 30 1 GIEF COC(=O)c1ccc([C@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1 104016926 NTMBZNKXRBYYTB-IBGZPJMESA-N 385.419 4.350 30 1 GIEF Cc1ccc(SCc2n[nH]c3c2C2(CCSCC2)[C@H](C#N)C(=N)O3)cc1 169689710 YRJSFHFSPBYONT-CQSZACIVSA-N 384.530 4.285 30 1 GIEF N#C[C@@H](C(=N)Sc1ccc(O)cc1)[C@@H](C#N)C(=N)Sc1ccc(O)cc1 169715855 IGZSCSXJWMQFDO-HZPDHXFCSA-N 382.470 4.216 30 1 GIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1oc(CC(C)C)nc1C#N 587868467 LWAPVWLCBHYTMQ-UHFFFAOYSA-N 391.353 4.020 30 1 GIEF CCOC(=O)c1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)[nH]n1 587906891 YBZLZFPFVQJLEK-UHFFFAOYSA-N 380.831 4.315 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)N(C)C(C)(C)C)c1 587918181 FOTJVXUPSZUKRG-UHFFFAOYSA-N 391.920 4.167 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(OC)c3)[C@H](C)[C@@H]21 1772583821 MQOQAEVNFTZAAF-BVRLQDJESA-N 384.472 4.165 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@]2(C)[C@H]1OC(C)=O 2356322408 BVXLMMNMQUPTKS-NKKFCGRASA-N 384.516 4.282 30 1 GIEF CCC(=O)C1=CN(CCc2ccccc2)[C@H](C(C)=C[C@@H](C)CC)[C@](C)(O)C1=O 2356655990 DICOZIHHHHFBMM-YJGRUCBDSA-N 383.532 4.089 30 1 GIEF O=C(CN1[CH]C=CC(C(=O)c2ccccc2)=C1)c1ccc(Br)cc1 2356870064 WHXOKAYVUMOYKV-UHFFFAOYSA-N 381.249 4.432 30 1 GIEF C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)OC)cc2)C[C@H]1C 100800586 BFYGPPOVKYGOCL-RKYDJMFTSA-N 391.515 4.132 30 1 GIEF C=C[C@@H]1O[C@@]1(C)C[C@H](C)C(C)=CC=C(C)C=C(OC)C(=CC(=O)OC)OC 2356633401 XIKGETOZQXNXHV-XJABCFGWSA-N 376.493 4.482 30 1 GIEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C1=O 587038227 FCDGHNOPPZCKNX-NSHDSACASA-N 389.786 4.028 30 1 GIEF C#CCOc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587375129 CFCYJMKZWIXGGH-SFHVURJKSA-N 386.245 4.058 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735384 WDPUKCIOLORGTK-JEOXALJRSA-N 389.268 4.266 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2=CCNCC2)cc1 587883661 RLICUPJCQQDSSC-UHFFFAOYSA-N 399.321 4.081 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)O2 587383700 ZWUWDIQWTVWOFO-WMZOPIPTSA-N 378.325 4.318 30 1 GIEF C=C1[C@@H](O)CC[C@@H]2[C@@](C)([C@@H](C/C(C)=C/C(=O)O)OC(C)=O)[C@H](C)CC[C@@]12C 13484028 VTPJBCUNWKVPKU-BNSLJBOUSA-N 378.509 4.109 30 1 GIEF C=CCN1C(=O)/C(=C/c2cccc(-c3cccc(C(=O)O)c3)c2)SC1=S 28710841 HVXGOUJYEGCGGC-BOPFTXTBSA-N 381.478 4.439 30 1 GIEF CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)[C@H]1C1CC1 40894279 MPGQXVJGZIAXCJ-QGZVFWFLSA-N 389.492 4.283 30 1 GIEF COc1cc(-c2n[nH]c3ccnc(-c4ccc(C#N)cc4)c23)cc(OC)c1OC 82079092 UCDVFBVAPPFOEP-UHFFFAOYSA-N 386.411 4.189 30 1 GIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2cc3ccccc3nc2O)ccc1O 473082456 HTEAMRCLRZIGCR-MYWHEUHHSA-N 389.407 4.392 30 1 GIEF CCOC(=O)c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1 586909677 HTTQGTOGSFSLEP-JOCHJYFZSA-N 398.503 4.389 30 1 GIEF CC(C)c1nn(C)c2c1[C@@]1(NCC2)/C(=C/c2ccccc2)C(=O)c2ccccc21 962904136 BXJRFODMIIYYSD-JLNBVAMESA-N 383.495 4.213 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@](CC#N)(C34CC5CC(CC(C5)C3)C4)c3cccc1c32 963033792 UVWMEOLUQSEQGG-HKEGYGBESA-N 375.516 4.065 30 1 GIEF CCCCCC=CC[C@H]1O[C@@H]1CC=CCC=CCCCC(=O)OC(CO)CO 2356343434 OKCHDUJPLFYNPT-FGZHOGPDSA-N 394.552 4.240 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(=O)CC)C(C)=CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356394674 FJMHBWMXAUXHCS-VQHDKVTMSA-N 388.504 4.420 30 1 GIEF CCCCCCCCCC(=O)N1CC[C@H](C[C@H](C)OC(=O)C(C)=CCO)C1 2356588431 UNCXCNVSSSSLAP-VQTJNVASSA-N 381.557 4.236 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356444464 WREBBAFENCAPFB-JQVVWYNYSA-N 376.493 4.319 30 1 GIEF C=CCC=Cc1cc2c(cc1O)O[C@H]1COc3cc(OC)c(OC)cc3[C@H]1C2=O 2356620914 IWBCQVBHUFYGAK-FCHUYYIVSA-N 394.423 4.119 30 1 GIEF Cc1cc(CCC(=O)O)ccc1-c1n[nH]c(-c2ccc(OC(C)C)c(C#N)c2)n1 38147455 NHBYPAOUTOGPSB-UHFFFAOYSA-N 390.443 4.123 30 1 GIEF CCCCCCCCCCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1 43365995 TZKZNBNYWQMHFP-IRXDYDNUSA-N 376.501 4.016 30 1 GIEF Cn1nc(C(F)(F)F)cc1-c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587118194 OXKIDJHJSXAOCK-UHFFFAOYSA-N 385.218 4.031 30 1 GIEF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(Cl)nc(C#N)c2[nH]1 587192022 QHLRIIIHQUINCL-QGZVFWFLSA-N 397.866 4.439 30 1 GIEF O=C(CS)NC[C@@H](S)CCCn1ccc2cc(Cl)c(Cl)cc21 1772622755 VIRWLKTZKIZOSE-NSHDSACASA-N 377.362 4.073 30 1 GIEF CCCN(CCOC)C(=O)c1ccc2cc(Oc3ccc(C#N)cc3)ccc2n1 584630331 YSLUNCAQNGAOJL-UHFFFAOYSA-N 389.455 4.397 30 1 GIEF COc1cccc(CN/C(=N\O)c2cccnc2Oc2cccc(C)c2C)c1 72180314 ZYWDBQIYYLLFNP-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF C=C(C)[C@@H]1Cc2c(c(C)c(OC)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437075 XFVPGPPVYZMJES-LIRRHRJNSA-N 382.456 4.316 30 1 GIEF biogenic CCCCCCCCNC1=NC(C)(C)NC(NCc2ccccc2Cl)=N1 49867239 SXKUUEPKQJLBSG-UHFFFAOYSA-N 377.964 4.431 30 1 GIEF N#Cc1ccc(C(=O)CSc2ccc(C(=O)Nc3ccc(F)cc3)cn2)cc1 261186737 XRMWWKVFDNYLPX-UHFFFAOYSA-N 391.427 4.320 30 1 GIEF CCn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCCN4)cc3)ccc21 299867488 YCZZKUIQFVKSGK-NRFANRHFSA-N 388.471 4.406 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2sccc12 587899222 XPLCGVFGGHIOGF-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(/C)CC[C@@H]2OC(C)=O 169370561 FYHZAJMWZNMCLN-BHFJRMKYSA-N 376.493 4.014 30 1 GIEF C=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(=C)C)[C@]2(C)[C@@H]1C 13322886 PUUCYYLBLCWVCJ-PMQNKMJZSA-N 398.455 4.405 30 1 GIEF biogenic CC1=NC2=C(C(=O)CCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)/C1=C(\O)OC(C)C 19315034 UCDPUNWEYCMHSF-GMQRBVGNSA-N 386.404 4.060 30 1 GIEF CCCCCC/C=C1\C[C@](CO)(COC(=O)CCCc2ccccc2)OC1=O 34800520 KBLCHVJEKRYHIB-YSSBIZNGSA-N 388.504 4.127 30 1 GIEF C#Cc1cccc(Nc2nc3cc(C(=O)O)ccc3c3cnc(NC4CC4)nc23)c1 66102245 SVWAQVCRWITFIA-UHFFFAOYSA-N 395.422 4.175 30 1 GIEF CCc1ccc(Oc2ncccc2/C(=N/O)NCc2ccccc2OC)cc1 72182527 VXIQMAXLXMDTDT-UHFFFAOYSA-N 377.444 4.371 30 1 GIEF COc1cc(/C=C/C(=O)c2c(O)cccc2OC)c(OC)cc1Br 261099834 GCADPHCUIUQXMN-BQYQJAHWSA-N 393.233 4.077 30 1 GIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C#N)cc3[nH]1)[C@@H]1CC=C[C@H]21 587277588 YWWIBJJJPKYWBL-MRUHUIDDSA-N 396.410 4.349 30 1 GIEF CCN(CCC#N)c1ccc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(C)c1 587427776 FUKPIVXJWUDEOC-AUSIDOKSSA-N 376.456 4.232 30 1 GIEF N#Cc1ccc2c(c1)CCC[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571807 MKACOVQAJHGMRI-XUZZJYLKSA-N 383.403 4.457 30 1 GIEF CC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1C 587897757 SKFYEXDALSEYTE-UHFFFAOYSA-N 380.296 4.276 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)c2cnccc2C)c1C 587907941 IQIUWMCKOVBFHY-UHFFFAOYSA-N 376.843 4.386 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 587969079 YRQDPPUJIUNLKJ-VOTSOKGWSA-N 385.217 4.228 30 1 GIEF COc1cc2c(cc1OC)[C@@](c1ccccc1C#N)(C1CCC1)N(C)[C@@H](C)C2 962625509 NMXTUJBKTLZOBC-FYSMJZIKSA-N 376.500 4.496 30 1 GIEF C[C@@]1(c2ccc(N)c(C#N)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646643 UXQSBVZDTILLNF-ZEQKJWHPSA-N 394.522 4.151 30 1 GIEF NN=C1c2ccccc2C2(c3ccccc31)c1c(F)cccc1C[C@H]1CCCN12 963102512 FKUNJNCZWZPWFI-SMFUYQKNSA-N 383.470 4.163 30 1 GIEF CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C=C[C@H](O)[C@@H](O)C1 2356422651 GPQHXYCUPVMFQJ-CWBXHPNXSA-N 382.585 4.408 30 1 GIEF C=C(C)[C@@H](O)CCC(C)=CCOc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1 2356478822 UPQUBZPMFMIRBK-SFHVURJKSA-N 396.439 4.400 30 1 GIEF CCOC(=O)/C(=N/Nc1ccc(OC)cc1)c1csc(Nc2ccccc2)n1 8580301 BOXGEERGDBWEHW-HKOYGPOVSA-N 396.472 4.275 30 1 GIEF CC(=O)S[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@@]21C 169354434 LKDYVUDIVKQQJE-JPRZGNOKSA-N 376.518 4.072 30 1 GIEF C=CCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC 299826072 YOUCZWNHBRIZLW-UHFFFAOYSA-N 394.559 4.053 30 1 GIEF CC(C)=C[C@H](O)C(=O)C(C)=CCCC(C)=CC[C@]1(O)Oc2cccc(C)c2C1=O 2356638213 VVBKGKVVVDCESM-CYFREDJKSA-N 398.499 4.218 30 1 GIEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@H](c1ccccc1)[C@H](O)O2 2356433856 WUINAHJBQJGVTG-GBXCKJPGSA-N 388.419 4.140 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)CC[C@H]3O 2356788656 CFURGHSMIFHOMJ-AGEYNJRESA-N 390.520 4.095 30 1 GIEF CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O 140223683 BZLYHECXGCSJJM-BVSLBCMMSA-N 382.541 4.240 30 1 GIEF COc1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1 587889383 ZGZZXXSGECEBLY-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1cccs1)O2 587413040 LNHZHNCMIZFHDA-KRWDZBQOSA-N 378.457 4.122 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ncco1 587879613 WPCUIKHGTQVSGI-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF COc1ccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587732691 MGNRTVYDTKGBTG-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(F)c(C#N)c1N 587915947 XLBKPOBNJYYPFQ-UHFFFAOYSA-N 379.616 4.104 30 1 GIEF C[C@H]1SC(=N)N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3cccc(C#N)c3)C[C@@H]12 1772621552 WLKLSAZSYORFOL-XDGWSPEVSA-N 399.466 4.469 30 1 GIEF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@H]1C1=CC(=O)C[C@H](S)[C@@]13C 169358851 OSNQZIPYETVPQL-KCBTVTDUSA-N 398.568 4.214 30 1 GIEF O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21 101913545 DAVSHMMQTJQADM-PTGBLXJZSA-N 391.228 4.390 30 1 GIEF COc1ccc([C@](C)(NC(C)=O)c2nc(-c3cccc(C#N)c3)cs2)cc1 61929121 VNYIOPGDNAUKBE-NRFANRHFSA-N 377.469 4.090 30 3 GIEF CC[C@@H]1NC(c2cc(C#N)ccn2)=NC1(c1ccc(F)cc1)c1ccc(F)cc1 40949871 OEMCDHMYVREMSY-NRFANRHFSA-N 388.421 4.304 30 1 GIEF Cc1cn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cn1 587886390 OPXBUWSJRCCIBX-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF CCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95587513 HMJVBHPWTKNVOO-AREMUKBSSA-N 378.490 4.076 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O 169292867 FYHZAJMWZNMCLN-ODLHCHKHSA-N 376.493 4.014 30 1 GIEF CSc1ccc([C@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587847692 VEBWCJYTNWHMBA-ZMZPIMSZSA-N 394.309 4.287 30 1 GIEF COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886611 NHPCYXZUAFWHQS-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893972 MMRNLKGOQTYUKE-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c([C@H]2NCCc3cc(C)c(F)cc32)c1 962374663 LYGMKGUDJZGFIC-NRFANRHFSA-N 399.290 4.116 30 1 GIEF C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@@]1(N=C)c1cccc3c1[C@H](C(=O)N3C)C2(C)C 2356774399 WLWKOTRIASYALY-UFOSLMCYSA-N 382.891 4.196 30 1 GIEF COc1cccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587730003 FARYQRCZBCRIJZ-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF Cc1cc(F)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587089119 JRHZPSSZSSFOPC-UHFFFAOYSA-N 394.193 4.093 30 1 GIEF C#CCOc1c(CC=C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OCC 587398178 CJNIOCMDYNFIPL-OAQYLSRUSA-N 391.467 4.423 30 1 GIEF C#CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587595486 OLEOWKSRKVENGR-ZJSXRUAMSA-N 386.403 4.281 30 1 GIEF COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587877775 GELZMYHORAOFAC-UHFFFAOYSA-N 376.283 4.329 30 1 GIEF COc1cc(C#Cc2cc(Cl)ccc2OC)c(Br)c([N+](=O)[O-])c1 587900601 NXHWRIAYXQUGPQ-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(C#N)cc2F)N1 587725699 RQCSKLAZNSYYOF-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn(Cc2c(F)cccc2Cl)[nH]c1=N 587915476 OYAIPTLJUDPQOY-UHFFFAOYSA-N 390.245 4.198 30 1 GIEF Cc1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC3(CCCC3)C2=O)c1 13559384 XGAJAYPFTLAZNP-UHFFFAOYSA-N 382.481 4.179 30 1 GIEF CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1 100908819 RDLNNBSDNFNODH-UEDWGHLCSA-N 383.536 4.390 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCC(C)=CC(=O)OC(CO)CO 2356748412 CLHDCEGKGVHSTC-VIZSFHNOSA-N 378.553 4.408 30 1 GIEF CC(=O)OC/C=C(\C)CC[C@@H]1O[C@]1(CO)CCC[C@@H](C)C(=O)/C=C(\C)C(C)C 523042408 PKKRYMVSMVOUNK-KMQIIYMSSA-N 394.552 4.384 30 1 GIEF biogenic N#Cc1c(N)sc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl 587614035 QNDAWBZOZUFITB-GUYCJALGSA-N 398.827 4.264 30 1 GIEF O=[N+]([O-])c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090056 IYMPUGOWZYMJCG-UHFFFAOYSA-N 381.154 4.396 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cncc(Br)c2[nH]1 587228339 OQCRZVNRSVKBOP-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc[nH]c1-c1ccccc1 587890554 MBUQSNSWEDBDNN-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF N#Cc1ccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587586764 DHXAJHIAGGHFFG-NFBKMPQASA-N 382.375 4.448 30 1 GIEF CNC(=O)C#Cc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 169342721 NGCJSNZVSCUXSP-UHFFFAOYSA-N 395.768 4.100 30 1 GIEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1C 8860402 KSIHLIOMJQARKR-HXUWFJFHSA-N 379.884 4.027 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C 13448437 FNCHMGDHRYLUEU-HIYRCXEDSA-N 389.543 4.051 30 1 GIEF Cc1ccc(/C(=N/O)N[C@@H]2C[C@@H](C)CC(C)(C)C2)c(OCc2ccccn2)n1 72185805 VDVAGAYYBNQXPL-CRAIPNDOSA-N 382.508 4.304 30 1 GIEF CCN(Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12)CC(C)(C)C 140907340 OWCYPDSTRXGFRA-MDZDMXLPSA-N 386.540 4.018 30 1 GIEF C[C@]12CC[C@H]3[C@H]([C@@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1)[C@H]1C[C@@H]1C1=CC(=O)C[C@H](S)[C@@]13C 169358849 OSNQZIPYETVPQL-VJCJSUSDSA-N 398.568 4.214 30 1 GIEF CC/C=N/c1c(C#N)c2n(c1C(=O)Nc1ccc(Br)cc1)CCC2 1857559809 NBWUXYDEYSKQGH-ZVBGSRNCSA-N 385.265 4.433 30 1 GIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2c3ccccc3cc3ccccc23)C1 1857616712 UZVPQTPZAFXABW-IERINAHZSA-N 376.456 4.140 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@H]([C@]2(O)Oc3cccc(C)c3C2=O)[C@@H]2[C@@H](C)CC[C@@H]12 2356451331 BUBPXJDSIOFMJL-KWCYPJPKSA-N 398.499 4.209 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@H]1OC(C)=O 2356515270 ITVOVGSMBRWKBA-GOBKDIRMSA-N 376.493 4.014 30 1 GIEF CC[C@H](C)C=C(C=CC[C@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356624726 MMNRVDASUDVFLS-KKUMJFAQSA-N 378.465 4.123 30 1 GIEF CC(=O)NCc1ccc(-c2cnc(Nc3ccc4c(C#N)cn(C)c4c3)o2)cc1 3595504 KCBYXRWAMRQKGI-UHFFFAOYSA-N 385.427 4.085 30 1 GIEF C=C(C)[C@H]1Cc2c(c(C)c(OC)c3c2OC[C@@H](c2ccc(O)c(O)c2OC)C3)O1 13437092 CHKBBNPTMHJTMA-SCLBCKFNSA-N 398.455 4.022 30 1 GIEF biogenic N#Cc1c(N)nc(SCC(=O)c2ccccc2)c(C#N)c1-c1ccsc1 53243451 ARMHOYQEFMZUND-UHFFFAOYSA-N 376.466 4.111 30 1 GIEF CCCCCSc1nc(-c2ccc(Br)cc2)c(C#N)c(=O)[nH]1 103220336 GGKUANWCHJPTAG-UHFFFAOYSA-N 378.295 4.353 30 1 GIEF O=C(/C(=C/c1ccccc1)n1cncn1)c1ccc(F)cc1N1CCCCC1 103237257 GFCCCDYCMMEETL-BKUYFWCQSA-N 376.435 4.289 30 1 GIEF Cn1c(=O)n(-c2ccc(CC#N)cc2)c2c3cc(-c4ccncc4)ccc3ncc21 169354038 KASLAAWFSLEMFN-UHFFFAOYSA-N 391.434 4.005 30 1 GIEF COC(=O)c1ccc(Oc2ccc3nc(-c4cnc(C#N)s4)[nH]c3c2)cc1 587021786 KZKBSIWKYHDXBV-UHFFFAOYSA-N 376.397 4.137 30 1 GIEF N#CC1(c2ccccc2)CC2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587568375 CBFKBADBOYJOIS-QUVATAORSA-N 383.403 4.348 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC3=C2C[C@@H](CC#N)O3)N1 587729402 CPGUIARQUHILQA-MVBJNABHSA-N 391.284 4.458 30 1 GIEF CSc1ccc([C@@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587844122 KLLHNCHHIIACNR-BBATYDOGSA-N 394.309 4.287 30 1 GIEF N#Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587874924 KBCUPHJBRQCMGC-UHFFFAOYSA-N 391.685 4.423 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3cc(Br)cc([N+](=O)[O-])c3[nH]2)cc1 587965668 CIQFIFCOWKSINF-VOTSOKGWSA-N 386.205 4.438 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@]3([C@H](C#N)c1ccccc1)C(F)(F)F 963059759 ULIJTUZNGCRXLE-UTKZUKDTSA-N 397.400 4.454 30 1 GIEF CSc1nc(Oc2cccc3ccccc23)cc(-n2nc(C)c(C#N)c2N)n1 632538 HKASUKVNXMOXDH-UHFFFAOYSA-N 388.456 4.092 30 1 GIEF C=CCNC(=S)Nc1ccc(-c2n[nH]c(=S)n2CCc2ccccc2)cc1 29409819 NIBWZASBWCADEX-UHFFFAOYSA-N 395.557 4.323 30 1 GIEF Cc1oc2c3c(ccc2c(=O)c1C)OC[C@H]1[C@@H]3C2=C(CCCC2=O)OC1(C)C 169330917 RGHVJIJCLSFOOA-KBXCAEBGSA-N 380.440 4.318 30 1 GIEF CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CC=C(F)CC1 169700362 WVVYNJBCBCAOBE-GOTSBHOMSA-N 388.446 4.150 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1c[nH]c4cccc(Cl)c14)[C@@H](C2)C3=O 587421206 KPZQKMMGNGRBKC-YEJXKQKISA-N 378.815 4.386 30 1 GIEF COc1cc(C#N)ccc1OCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509269 ZFIAPOIYDFMKLW-KRWDZBQOSA-N 377.440 4.249 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)c(F)cc1F 587893584 YJURPUIJSQIVBT-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cccc(F)c2c1 587895224 DSTKANUNGCJRLA-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF C=C(C)c1ccc(/C(C)=N\N=C2\SCC(=O)N2C(=O)c2ccccc2)cc1 1857761508 XPMYIOVATGKGSR-JXRYYUMBSA-N 377.469 4.216 30 1 GIEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@H]1c1cc(F)ccc1F 36473633 MOWVJXAPNGTWHQ-KRWDZBQOSA-N 375.415 4.132 30 1 GIEF [C-]#[N+]c1cccc(F)c1-c1nc2c(C#N)cnc(Nc3cc(N)ncn3)c2s1 169701531 ZOPCEUMMRKOTBV-UHFFFAOYSA-N 388.391 4.036 30 1 GIEF Cc1nn(Cc2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(C)c1Br 586979408 ZFILOQFBFWEMAE-UHFFFAOYSA-N 398.186 4.078 30 1 GIEF Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 587245615 VQZCUATVLLPUQG-UHFFFAOYSA-N 391.818 4.228 30 1 GIEF Cc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC#N 587748958 CDOKZDBGFUYLHR-XTZNXHDOSA-N 376.273 4.154 30 1 GIEF COc1ccc2c(c1OC)[C@]1(c3ccccc3SC[C@H]1C#N)N(C)[C@H](C)C2 962630651 NQRLOJQZVWOGLM-YGHRGLEHSA-N 380.513 4.069 30 1 GIEF CCCCCCC[C@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963491431 NQUBVXRFBHOSOC-CVDCTZTESA-N 382.504 4.299 30 1 GIEF COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@H](c1ccncc1)N2 4199513 ULZUJTUWUGUISG-FQEVSTJZSA-N 377.444 4.090 30 3 GIEF COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)cc2)cc(OC)c1OC 102223334 KDRIZWCGRMRUFA-SDPRYRQNSA-N 382.412 4.156 30 1 GIEF COc1ccc2c(c1OC)[C@@H](CC=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 15043406 IINIJJSJDKBSBU-QGZVFWFLSA-N 391.423 4.333 30 1 GIEF biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl 40953896 BWUBPISBTSAYRL-XLFHBGCDSA-N 380.271 4.380 30 1 GIEF C[C@@]1(c2ccc(N)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331507 DIHRIVDYMARLDG-GGAORHGYSA-N 388.398 4.259 30 1 GIEF N#C[C@H](F)[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335081 ZMQOMWURUNPZLX-HFSMHLIXSA-N 381.334 4.240 30 1 GIEF COc1cc(-c2cc3cc([C@@H](C)N(O)C(C)=O)ccc3o2)cc(OC)c1OC 13738946 HDTXEWOHJMBAJW-GFCCVEGCSA-N 385.416 4.424 30 1 GIEF COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3cccs3)c2C#N)cc1 35907433 FHHMZMBLSOOCOT-UHFFFAOYSA-N 392.465 4.073 30 1 GIEF CCCOC(=O)c1cccc(-c2ccc([C@@H]3COC4(C=CC(=O)C=C4)O3)cc2)c1 96916698 RVQKYRJXWCBVJI-QFIPXVFZSA-N 390.435 4.400 30 1 GIEF CC(C)C1=C(Br)C(=O)C2=C(C1=O)[C@H](CO)[C@H]1C(C)(C)CCC[C@]21C 205648303 DOMOZJUEWLGFLQ-CKBSFLJSSA-N 395.337 4.195 30 1 GIEF COC1(OC)C(C(C)C)=C(O)C(=O)C2=C1[C@@H]1C[C@@H]3C(C)(C)CCC[C@@]3(C2)O1 238742660 DUKISIWLCZYVFM-ZSDSOXJFSA-N 376.493 4.081 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2OCC#N)N1 587735068 UVDHOWUSXPMAKK-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF COCc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875007 MKCYZQHVAKWKJM-UHFFFAOYSA-N 376.283 4.045 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cccc2cccnc12 587876517 HCPNFSHQXPVASR-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1 587882322 UVHGYPRYGUJYAP-UHFFFAOYSA-N 375.299 4.396 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=COc3cc(C#N)ccc32)N1 587740289 JCGLWCJGVXUEAM-WLRWDXFRSA-N 385.236 4.144 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nccc2ccc(F)cc12 587895742 KPOYELMFFLYASJ-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@@H]3c1cccn1Cc1ccccc1C#N 963072110 XGUYKQGUDIEXNB-RUZDIDTESA-N 394.478 4.200 30 1 GIEF O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2ccc3ccccc3c2)cc1 1857621063 ZSFVWJGOTUAOPM-DWVIGKKNSA-N 387.391 4.201 30 1 GIEF C/C(=N\NC(N)=S)c1ccc(-c2ccc(OC(=O)c3ccccc3)cc2)cc1 1857759507 PVUYFTBWKFFJTI-BUVRLJJBSA-N 389.480 4.130 30 1 GIEF CC1=C2C(=O)O[C@@H](c3ccoc3)[C@]2(C)CC[C@H]1OC(=O)c1ccc(C#N)cc1 103204259 OZDFTRPEQAXTDV-ZWCUEREDSA-N 377.396 4.091 30 1 GIEF O=[N+]([O-])c1ccc(/C=N\NC(=S)N(Cc2ccccc2)Cc2ccccc2)o1 103222171 PGRWAMKMRVQTDZ-BKUYFWCQSA-N 394.456 4.099 30 1 GIEF CCCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC(C)=O)OC(C)=O)C(=O)O1 2356479365 NGPDWZZUXGGLNN-ZCNNSNEGSA-N 384.513 4.334 30 1 GIEF C=C(C)C(=O)O[C@@H]1CC=C2C(=O)c3occ(C)c3[C@H](OC(=O)C(=C)C)[C@@]2(C)[C@@H]1C 13322890 PUUCYYLBLCWVCJ-UYANQGCYSA-N 398.455 4.405 30 1 GIEF biogenic C=CC[C@H]1C=C[C@@H](O/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 72140974 AJOILXIULYOGMB-YYEBOGMSSA-N 387.520 4.127 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCCCF 587892307 PNCPFDXXAWDCSV-UHFFFAOYSA-N 394.273 4.442 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1C(=O)O 587879882 JJKZGWWJUAIVMJ-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3ccc(I)cc3[nH]2)cc1 587965577 NHYXDHQGIVWLPG-CMDGGOBGSA-N 388.208 4.372 30 1 GIEF Cc1ccccc1CC(=O)Nc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(O)c1 587240701 PBILOVJMIGAIAF-UHFFFAOYSA-N 382.423 4.297 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]cc(Cl)c12 587888030 BBIOBWLFZSJSAK-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF N#Cc1cc(COc2cccc(C(=O)/C=C(\O)C(=O)O)c2)c(Cl)cc1Cl 102896766 ASKWGXFWOGWCNO-IDUWFGFVSA-N 392.194 4.153 30 1 GIEF COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1cccc(Br)c1)[C@@H](C2)C3=O 587420061 WAGJIHRMDRPUGQ-YRNRMSPPSA-N 398.256 4.271 30 1 GIEF CCOC(=O)[C@@]1([C@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507850 SZXROGMYZSMIKQ-YKSBVNFPSA-N 389.451 4.140 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@H](C=O)c2ccc(F)cc2)N1 587731514 GXPHJBSNRBYFNW-QEIWDELWSA-N 380.232 4.285 30 1 GIEF Cc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC#N 587748957 CDOKZDBGFUYLHR-MLCYQJTMSA-N 376.273 4.154 30 1 GIEF C=C(NNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1CC)C(=O)OCC 587902075 IJKLSXHVGHYJEQ-UHFFFAOYSA-N 398.890 4.304 30 1 GIEF COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccc(O)cc1 1857541976 PUVDYELVPACRFH-DHZHZOJOSA-N 392.407 4.005 30 1 GIEF Cc1ccc(C)c(/N=C2\C(=O)N(CC(=O)Nc3ccccc3)c3ccccc32)c1 1911573268 LNUQJLULEMGCQK-RWEWTDSWSA-N 383.451 4.410 30 1 GIEF Cn1cncc1C#Cc1c(-c2ccc(S(C)(=O)=O)cc2)sc2ccccc12 61948034 MWRMPXRWKBIADM-UHFFFAOYSA-N 392.505 4.105 30 3 GIEF O=C(/C=C/c1ccc(CNCCCn2c3ccccc3c3ccccc32)cc1)NO 13528181 VIWINSAOXLBVQK-CCEZHUSRSA-N 399.494 4.493 30 1 GIEF N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1 212167402 IOAQHJLFLCALPO-LJQANCHMSA-N 397.356 4.465 30 1 GIEF N#Cc1ccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c2c1 587230337 DYEGJRXJDIMJBJ-UHFFFAOYSA-N 397.438 4.324 30 1 GIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)ccc1N 587248636 DBDHDFXPYOSCSD-UHFFFAOYSA-N 381.155 4.465 30 1 GIEF N#CC[C@@H]1CC2=C(CCC[C@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)O1 587567871 AKLQYDNQQHWWJZ-IJIZOXLDSA-N 389.407 4.233 30 1 GIEF Cn1nccc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883728 UXCSUSWKTHTICP-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)=O)c1N 587900263 NPRNEZDXQZQQHL-UHFFFAOYSA-N 378.653 4.296 30 1 GIEF CC(C)c1nn(C)c2c1[C@](c1ccc(F)cc1)(c1ccc(CC#N)s1)NCC2 962922951 SPWWPFANASYTBZ-QFIPXVFZSA-N 394.519 4.248 30 1 GIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1cccc(Br)c1 1857566089 BGBRHBARMKGFLG-KRWDZBQOSA-N 386.245 4.247 30 1 GIEF C/C(=N\NC(N)=S)c1ccc2c(c1)nc(-c1ccccn1)n2C1CCCCC1 84711546 XLEQKBYZYGKSAK-AFUMVMLFSA-N 392.532 4.161 30 1 GIEF COc1ccc(C2=C(C(=O)c3ccco3)C(=O)O/C2=C\c2ccc(O)cc2)cc1 473129768 IMZQQORBVRMPPT-UYRXBGFRSA-N 388.375 4.228 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417165 JMSFJIJWXJDNMG-HNAYVOBHSA-N 384.229 4.014 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ncco2)c1 587881948 HCWZJDHFIDVOFG-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(=O)O)c1OC 587899468 DWFMHGRKIDJIKM-UHFFFAOYSA-N 395.636 4.218 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(N)c(N)cc1OCc1ccccc1 587899856 FJJLVMFKSNMCRP-UHFFFAOYSA-N 378.859 4.492 30 1 GIEF Cc1ccc(N=Nc2c(N)nn3c(N)c(C#N)c(-c4ccc(C)cc4)nc23)cc1 958003424 QQIPZOLVENRRCT-UHFFFAOYSA-N 382.431 4.465 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@]1(CO)O[C@H]1CCC(C)=CCOC(C)=O)C(C)C 2356419718 BDSYTHICQUIAEQ-YFXJRYMSSA-N 394.552 4.384 30 1 GIEF COC(=O)CCC(=O)N(O)c1cccc(OCc2ccc3ccccc3c2)c1 29220058 SWSZNBOYOVPPSU-UHFFFAOYSA-N 379.412 4.094 30 1 GIEF COc1cc2c3c(c4ccc(OCC#N)cc4c2cc1OC)CN1CCC[C@H]1C3 103179181 ZDGNASNZJSBUHL-HNNXBMFYSA-N 388.467 4.433 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27425457 CRSWDONUEPIGLJ-DQTBYFELSA-N 382.500 4.300 30 1 GIEF CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/[C@H](C)c1ccccc1)C2 82083983 WKCBJHZQVJUXSZ-HZPDHXFCSA-N 380.492 4.212 30 1 GIEF COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c(OC)c1OC 84710861 YGWFPKQOJDPQNC-RMKNXTFCSA-N 396.439 4.498 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(C[C@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587043203 QQZWJNHALXBALX-CQSZACIVSA-N 389.267 4.397 30 1 GIEF Cc1cc(C#N)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893401 RMRVKKCCULDIPT-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF COCCCN1CCc2ccc(OC)cc2[C@H]1c1c(C)c(C#N)n2ccccc12 961329316 YFZFJJKSUXYKMV-DEOSSOPVSA-N 389.499 4.112 30 1 GIEF O=C1N=C(N/N=C\c2cccs2)S[C@H]1Cc1ccc(Cl)c(Cl)c1 13137016 NOIBOMFSKISZPU-WUQDTEKSSA-N 384.313 4.219 30 1 GIEF CN1C[C@@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 26474536 FFRHRLXRJVZSBS-VTPFNAKXSA-N 386.580 4.158 30 1 GIEF COc1cccc(C(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)c1 40011226 JCHZRROJOZOPTK-UHFFFAOYSA-N 394.452 4.107 30 1 GIEF CCCCCCCCCCCCCCCC(=O)NC[C@H](O)CP(=O)(O)O 43628283 FFOKDXWZQOOQIU-SFHVURJKSA-N 393.505 4.123 30 1 GIEF COc1ccc(-c2ccc(C#Cc3ccc(C[C@H](C)NC(C)=O)cc3)nc2)cc1 113409375 SOANJHKUMNAKPB-SFHVURJKSA-N 384.479 4.224 30 1 GIEF N#Cc1ccc2c(C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)coc2c1 587277708 DCCPLHWEMHHJBH-UHFFFAOYSA-N 387.844 4.395 30 1 GIEF C=C1CC([C@@]2(CCCCC3OCCO3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1 587455142 JTRVSDHKKRTMEB-WZONZLPQSA-N 384.472 4.081 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C#N)C1 587517353 LNJFWQFOQHAGKS-WAIKUNEKSA-N 396.487 4.050 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2c(C=O)c[nH]c12 587879172 LPKIWFJHXGFXRC-UHFFFAOYSA-N 399.277 4.306 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@@H](C=O)c1nc3ccccc3s1)N(C)[C@@H](C)C2 962622610 CDPHRNINFNFJRG-CQURBHOASA-N 396.512 4.214 30 1 GIEF CCOc1ccc([C@]2(C#N)c3ccsc3CCN2Cc2cccnc2)cc1 962999875 ZLNPBNYHUYFNPI-JOCHJYFZSA-N 375.497 4.367 30 1 GIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC[C@H](C)CCO 2356552102 DAKZDANVMKUEPB-XTQPHSNKSA-N 394.552 4.279 30 1 GIEF CCCCCCCCCCCCC/C=C\[C@@H](O)[C@H](N)COP(=O)(O)O 8220229 DUYSYHSSBDVJSM-NELOFGKNSA-N 379.478 4.041 30 1 GIEF in-vitro N#Cc1c(NC(=S)NC(=O)c2ccccc2)nc2c(c1-c1ccccc1)CCC2 13002333 QNVKOOVZGKZHCG-UHFFFAOYSA-N 398.491 4.236 30 1 GIEF C=C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40860496 AMSUIZRBLJBCCX-XVNBXDOJSA-N 395.260 4.385 30 1 GIEF O/N=C(/c1ccc(Oc2ccc3oc4ccccc4c3c2)nc1)N1CCOCC1 72185178 QACKIZCSWBJGQM-GYHWCHFESA-N 389.411 4.241 30 1 GIEF CC(C)[C@@H](OCc1ccccc1)[C@@H](C)/C=N/OC[C@@H](O)COCc1ccco1 195390887 BGSGDWJKMVQQEV-LHOCBIFDSA-N 389.492 4.037 30 1 GIEF N#Cc1ccc2nc([C@@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984573 GXTMXWGRIQNPPM-GOSISDBHSA-N 381.277 4.382 30 1 GIEF Cc1ccc(-c2nc3c(Br)cnc(Br)c3[nH]2)cc1C#N 587188088 NWZDSEFXENZSFU-UHFFFAOYSA-N 392.054 4.330 30 1 GIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C#N)cc3[nH]1)[C@@H]1CC=C[C@@H]21 587277591 YWWIBJJJPKYWBL-ZOCZFRKYSA-N 396.410 4.349 30 1 GIEF CSc1nc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587845573 NLOIEAPNRQRGRX-FVMDXXJSSA-N 392.297 4.200 30 1 GIEF CC(C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881973 IBPBYPGKJIKPID-UHFFFAOYSA-N 376.283 4.491 30 1 GIEF O=C(NO)c1ccc(NCc2csc3ccc(Br)cc23)cc1 1772615758 WPCOIJFRGWCUHJ-UHFFFAOYSA-N 377.263 4.395 30 1 GIEF CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 26396762 WKVCWVDKNDNMPA-DIIADVKPSA-N 386.580 4.206 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 36378462 WMGWWFHPPNGBBT-CSDAERFISA-N 376.493 4.014 30 1 GIEF COc1cc(/C=C/C(=O)/C(C)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O 101651647 MPDFPJQWQLJNLM-VUSYVUDMSA-N 382.412 4.243 30 1 GIEF N#CCN(C(=O)c1ccccc1OCc1ccc(Cl)nc1)c1ccccc1 103193335 XBJCGCOLMATNLQ-UHFFFAOYSA-N 377.831 4.484 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706514 QGIXGMJQUNGFHZ-MLXNANBUSA-N 391.067 4.146 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cccc2)cc1 587885918 GTEJZLLCTPYSOS-UHFFFAOYSA-N 383.278 4.495 30 1 GIEF COc1c(F)ccc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892328 QERKYIOELXXDKC-UHFFFAOYSA-N 380.246 4.160 30 1 GIEF CCc1sc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896337 LELBOENHJWACPI-UHFFFAOYSA-N 396.295 4.026 30 1 GIEF O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(NC(=O)c2cccc3ccccc23)cc1 1857607437 OJNZEZBFRGRPKQ-IXDZKQDKSA-N 387.391 4.201 30 1 GIEF COc1ccccc1NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573579 KXEORAVPDJTIRP-UHFFFAOYSA-N 384.198 4.242 30 1 GIEF biogenic O=C(C[n+]1ccn(Cc2cc3ccccc3o2)c1)c1ccc(Br)cc1 96930242 YQSFYIDESRRBHB-UHFFFAOYSA-N 396.264 4.216 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCC(F)(F)F)cc2)cc1 169706325 PJJRZRMLASDWRL-INIZCTEOSA-N 389.417 4.485 30 1 GIEF CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)NC1)[C@H]2c1ccc(-c2ccccc2)cc1 299854754 AJQLYRQELHUDTG-NRFANRHFSA-N 384.479 4.068 30 1 GIEF C=CCc1cccc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c12 587268812 BCCQMNRODRMZBS-UHFFFAOYSA-N 390.443 4.219 30 1 GIEF O=C1C[C@H](c2ccc(C#Cc3cncnc3)cc2)Oc2c1ccc1c2CCCC1 587513150 AZTQNSTYFCVBIU-XMMPIXPASA-N 380.447 4.462 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)NC(C)(C)C)ccc1C 587918482 UBZCXWUAEQNJNF-UHFFFAOYSA-N 391.920 4.134 30 1 GIEF CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(C3=CCCCC3)c2)CC1 29047305 RHAURHVPLMBUOW-UHFFFAOYSA-N 390.487 4.113 30 1 GIEF CC(C)[C@@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 40421919 OMPAXBGTKFDCJZ-JOCHJYFZSA-N 391.496 4.494 30 1 GIEF CC(C)[C@@H](C(=O)O)[C@H]1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 49784215 XRZYVSLYHSCKMQ-MENMGGHXSA-N 399.331 4.406 30 1 GIEF CC(=O)c1ccc(N/N=C2/C(=O)c3ccc(Cl)c(Cl)c3N=C2O)cc1 96910644 KCPHURAVTRLRAV-JCMHNJIXSA-N 376.199 4.448 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccccc2c1=O 102280436 KMVSEEVCPGZYOG-ODUYVQIQSA-N 379.412 4.164 30 1 GIEF C[C@](O)(c1ccc(Br)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310970 ZCCOLMNXRUEZDZ-IBGZPJMESA-N 395.260 4.110 30 1 GIEF Cc1cc(C)cc([C@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587815958 RQFBRXWNLJJLOM-YJYMSZOUSA-N 376.269 4.182 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CC3CCCCC3)cc2)nc1C 1857756098 KIXVPVUYMLKTBM-MFKUBSTISA-N 379.533 4.257 30 1 GIEF CC1=CC=C/C(=C\Nc2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)C1=O 104020123 AHRZUAHIEBMRAD-SDNWHVSQSA-N 386.517 4.072 30 3 GIEF Cc1cccc(S[C@@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)n1 26028851 ZYHOZIBPDTUFNR-SFHVURJKSA-N 388.901 4.257 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188873 WGXIPTXZHSOQQB-NBPQKTHJSA-N 386.580 4.112 30 1 GIEF Cc1cc(C)c(-n2cc[n+](CC(=O)c3ccc(Br)cc3)c2)c(C)c1 40952977 QOVQPNSCYASYST-UHFFFAOYSA-N 384.297 4.335 30 1 GIEF CCCCN(CC)Cc1c(CCC(C)C)nc2cc(/C=C/C(=O)NO)ccn12 143147399 DOYJVKCBHIEKHA-PKNBQFBNSA-N 386.540 4.064 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(Cl)ccn2)N1 587699997 LFIRBAMASPYILM-BMLIUANNSA-N 394.675 4.328 30 1 GIEF COc1ccnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587886965 XMOUHLGQLSLXQD-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c2c(c1)nc(C)n2C 587911238 BFKLNRZQCJAHSS-UHFFFAOYSA-N 382.847 4.120 30 1 GIEF COc1ccc([C@@]2(Cc3ccccc3C#N)NCCc3ccc(F)c(C)c32)cn1 962299418 NKFJOBOSEDTMJJ-XMMPIXPASA-N 387.458 4.041 30 1 GIEF CCCCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@H]12 2356822369 FUVUCMYIQQWPPW-IQWFGDOHSA-N 392.536 4.319 30 1 GIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13CC(=NO)[C@](OC(C)=O)(CC[C@@H]21)C3 263591707 VWFKUHYAMBBNFI-FACJCZCKSA-N 391.508 4.088 30 3 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(Cl)cn12 587890496 JOOMELCVGSUFBE-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C)c1[N+](=O)[O-] 587899388 CLLKZEXVDXYDCR-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587880005 BAHICVMKBTZTRV-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF C=CCOc1c(Cl)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587418963 CGXWQXVPQLECMZ-JLTOFOAXSA-N 386.831 4.411 30 1 GIEF CC(C)c1nn(C)c2c1[C@]1(NCC2)/C(=C/c2ccccc2)C(=O)c2ccccc21 962904135 BXJRFODMIIYYSD-JIPFHLNWSA-N 383.495 4.213 30 1 GIEF CCOc1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1 28359119 MISMUHPXQCTXEA-UHFFFAOYSA-N 377.440 4.304 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 34173058 WMGWWFHPPNGBBT-KXSKHUDXSA-N 376.493 4.014 30 1 GIEF N#CCCn1c(Cn2c(=O)n(-c3ccccc3)c3ccccc32)nc2ccccc21 38142812 LSQBYDXJUVDNPF-UHFFFAOYSA-N 393.450 4.104 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@H](O)c3ccc(C(F)(F)F)cc3)n2)c1 45320206 NDNCRFAFBDQGAW-KRWDZBQOSA-N 399.376 4.256 30 1 GIEF Cc1cc([C@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)on1 73311748 OITIAVOTLKKNJJ-KRWDZBQOSA-N 390.830 4.050 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)n1 95898013 BSLWMNUZKTYKPD-HKBOAZHASA-N 393.487 4.368 30 1 GIEF COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1 653866602 JATSNZSQYDITNU-UDWIEESQSA-N 377.484 4.281 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)CC[C@H]2OC(C)=O 2356416032 FYHZAJMWZNMCLN-KEZQHZCBSA-N 376.493 4.014 30 1 GIEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CC[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@H]12 2356604057 OUBHKYCABIAIDI-MKJVIKKCSA-N 378.509 4.356 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)/C=N/OC[C@@H](O)COCc1ccco1 195390898 BGSGDWJKMVQQEV-HASZQWDLSA-N 389.492 4.037 30 1 GIEF CC(C)c1ccc([C@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)C(C)C)cc1 40394098 RQPDCTYLGWGIDC-FHLIZLRMSA-N 397.606 4.376 30 1 GIEF CC[C@@]1(c2cccs2)OCC(=O)N(C)c2ccc(-c3ccc(C#N)n3C)cc21 45483740 UUVHMWSDFOHHCZ-JOCHJYFZSA-N 391.496 4.272 30 1 GIEF N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587114861 XTJAOOMECZVMBG-QMMMGPOBSA-N 377.263 4.381 30 1 GIEF COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587728741 AYJVWGBEDHZQIG-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1ccc(Br)cc1)O2 587370077 BFHPNXSYODXERZ-DNVCBOLYSA-N 385.261 4.371 30 1 GIEF O=C(NO)c1ccc(CN2c3ccccc3Sc3cc(Cl)nnc32)cc1 1857608398 LCUKJODJUGZGEJ-UHFFFAOYSA-N 384.848 4.052 30 1 GIEF CCC(CC)C(=O)N(C)c1c(C)nc2c(OCc3ccc(C#N)cc3)cccn12 61895518 GNLIHGSWYOIBQZ-UHFFFAOYSA-N 390.487 4.492 30 3 GIEF CCCn1c2c(c3c(Br)c(OC(=O)NC)ccc31)CC/C2=N/CC 27720566 HUDYYTCJRPYVSA-MTJSOVHGSA-N 392.297 4.287 30 1 GIEF C=C(C)[C@@H]1CCC(C)=CC[C@H](OC(=O)C(C)=CC)[C@]2(C)O[C@@H]2[C@@H]1OC(C)=O 2356755798 VCQMVWPSHFEPKF-WXOXAHCZSA-N 376.493 4.276 30 1 GIEF C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27619187 LNIOBQJVCREXJD-SLCCBQJRSA-N 382.500 4.467 30 1 GIEF O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2c[nH]c3ccccc23)cc1 45298980 SYBCKAPBTDRLAB-LPYMAVHISA-N 376.441 4.114 30 1 GIEF C=CCN1CCc2cc(OC)c(O)cc2[C@H](c2ccccc2Br)C1 1911584284 CDMIXJWMVYRCRT-KRWDZBQOSA-N 388.305 4.339 30 1 GIEF Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(C#N)cc2)cn1 653710208 NWPVLZSTWNTPGI-UHFFFAOYSA-N 384.483 4.369 30 1 GIEF COc1ccc(C#N)cc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587728751 BDEQVTLQZMARTM-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF C=CCOCc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879201 MHEQROMWSSHZPP-UHFFFAOYSA-N 388.294 4.406 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])c1F 587892625 BBUWIUNLNNFZPD-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3ccc(N)cc3C(F)(F)F)nc2c1 587095238 BRKYBYSUZCFKEZ-UHFFFAOYSA-N 381.155 4.465 30 1 GIEF C#CC(=O)N(c1ccccc1F)[C@H](C(=O)NC1CCCCC1)c1ccccc1F 1376671 ASTDFTSAWXOCIM-QFIPXVFZSA-N 396.437 4.121 30 1 GIEF C=CCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)OCC)cc1 103243973 OXLVEEPZBREPQL-UHFFFAOYSA-N 389.477 4.088 30 1 GIEF CC1=C2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C(C)C)CC[C@@]2(C)[C@@H](O)CC1=O 2356725849 ASFMFQBFHOUIAG-RYSNXRDVSA-N 382.500 4.334 30 1 GIEF N#Cc1ccc(N2CCCN(CC[C@H](O)c3csc4ccccc34)CC2)cc1 71294680 KWVWKSYSKYACBE-QFIPXVFZSA-N 391.540 4.409 30 1 GIEF CCN(CC)CCSc1nc(N)c(C#N)c(-c2cccc(Cl)c2)c1C#N 35087256 YJBWGUJSTOUTQX-UHFFFAOYSA-N 385.924 4.161 30 1 GIEF CCCCCCCCCCNCCNS(=O)(=O)c1cccc2cnccc12 43397025 AAOXPNBXISKOIE-UHFFFAOYSA-N 391.581 4.243 30 1 GIEF N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1NC1CC1 587877492 MZWRSNXVNNMDIU-UHFFFAOYSA-N 398.293 4.150 30 1 GIEF COc1cc(-c2cc3cc([C@H](C)N(O)C(C)=O)ccc3o2)cc(OC)c1OC 13738947 HDTXEWOHJMBAJW-LBPRGKRZSA-N 385.416 4.424 30 1 GIEF C=CC[C@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]21 26499635 WQIKUCFGGDPBEB-HKBOAZHASA-N 384.520 4.381 30 1 GIEF CCCCCCN1C(=O)/C(=N\NC(=S)Nc2ccccc2)c2ccccc21 40848746 KZQNDZQKIJPSRF-NMWGTECJSA-N 380.517 4.304 30 1 GIEF NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccsc4)o3)CC2)c1 73276298 QXJVNLKLUBKSMD-UHFFFAOYSA-N 390.508 4.219 30 1 GIEF CO/N=C(\c1ccccc1/C=N/OCc1ccc(Cl)cc1)c1nccn1C 103194357 AGUXXUPYKDQBNC-JUDCTDMSSA-N 382.851 4.023 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)[C@@H](C2)C3=O 587420539 KVMOOEWRYMIESK-LIRRHRJNSA-N 391.320 4.410 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c([N+](=O)[O-])c(C)c1N 587899462 DQNVUGQTUDLGHP-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1Br 587900401 LEUNIBIPNWITNS-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF CCOC(=O)/C=C\c1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902132 LESXUSABWVWGDH-FLIBITNWSA-N 385.803 4.233 30 1 GIEF CN(C)Cc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2)cc1 1772615012 NXFAPWYSRNCCLI-JOBJLJCHSA-N 376.500 4.069 30 1 GIEF N#Cc1c(Nc2nccc3cc(CNCCO)cnc23)cccc1C1=CCCCC1 1857602612 TVSSJSQXPQYVJM-UHFFFAOYSA-N 399.498 4.284 30 1 GIEF CCCCC[C@@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)OC(CO)CO 2356343307 LPMVKZXODWQHGJ-FCHUYYIVSA-N 394.552 4.240 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)[C@H](C)CCC[C@@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356550909 VLTIKKJYNDMBON-NSEXGNSCSA-N 378.509 4.321 30 1 GIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H](OC(C)=O)C[C@H]12 2356679939 MYSVBLKFHOXPIV-VMBXEPDQSA-N 376.493 4.014 30 1 GIEF CCOC(=O)C(/C=N/c1ccc(NC2=NCC(C)(C)S2)cc1)=C(/O)OCC 103345683 JFEUHNTWQZSMSB-KMXXZUHISA-N 391.493 4.051 30 1 GIEF C=CCc1c(C)nc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)nc1C 40421536 CQVMOHCSXRLXFE-QGZVFWFLSA-N 377.872 4.393 30 1 GIEF Cc1cccc(C)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473201200 XPELRPHXBNOGAC-UHFFFAOYSA-N 397.431 4.302 30 1 GIEF COc1ccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587569891 NHCWGLUETUKEHS-OFNKIYASSA-N 387.391 4.172 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2ccc(CC#N)cc21 587388030 ZGFDOGOVHFBSPU-RUZDIDTESA-N 394.430 4.097 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@H](C=O)c2ccc(F)cc2)N1 587731512 GXPHJBSNRBYFNW-LOTHZSBOSA-N 380.232 4.285 30 1 GIEF Cc1cccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821637 WPNFIIBXLGHRJE-UVIMBBFXSA-N 376.269 4.455 30 1 GIEF CCOC(=O)c1cc2cc(C#Cc3cc(Cl)ccc3OC)ccc2oc1=O 587908720 HNRJWYKBFYZHKE-UHFFFAOYSA-N 382.799 4.032 30 1 GIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3cc(Cl)ccc3O2)cc1 1857772874 VUZHREAUSMLNGS-YJBOKZPZSA-N 386.831 4.140 30 1 GIEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]2C)cc1 49112350 PMASOZJHVUSLNM-LBPRGKRZSA-N 389.402 4.412 30 1 GIEF COc1cc(C(=O)c2cc(C#Cc3cccs3)sc2N)cc(OC)c1OC 71341668 DRDFKNZPMZKDMG-UHFFFAOYSA-N 399.493 4.048 30 1 GIEF CC(C)(C)OC(=O)N1CC([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517813 VRUWDPPSHQVXIQ-QHCPKHFHSA-N 396.487 4.050 30 1 GIEF C[C@H](C#N)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573180 YFEDQYDYXXGRGP-ZTWLPKFNSA-N 387.391 4.386 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC3=CC(=O)CC[C@@]32C)N1 587819961 XNUWCADRKMZSKC-RIPJAXHCSA-N 378.285 4.407 30 1 GIEF CC(C)Oc1cc(O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882994 QVJGULIGEYMRKO-UHFFFAOYSA-N 392.282 4.197 30 1 GIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587893151 MTBSWOQVVCKTMG-UHFFFAOYSA-N 398.236 4.381 30 1 GIEF COc1ccc(Cl)cc1C#CCc1ccc(S(=O)(=O)CC(C)C)cc1 587917608 NKDDTDYWXJHPLZ-UHFFFAOYSA-N 376.905 4.373 30 1 GIEF COC(=O)c1cc(Br)c2[nH]c(/C=C\C(=O)c3ccc(C)cc3)nc2c1 587967451 NOJZCGYBFIMPCN-FPLPWBNLSA-N 399.244 4.317 30 1 GIEF CC1=C2CC[C@H](C)[C@@]2(c2c(O)c3c(C)cccc3oc2=O)[C@@](O)(CC(C)C)C1=O 2356478626 LADSGMVXUXSTBY-JKSZXPKPSA-N 396.483 4.151 30 1 GIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H](OC(C)=O)C[C@H]12 2356679938 MYSVBLKFHOXPIV-JBPLPALLSA-N 376.493 4.014 30 1 GIEF CC(=O)Nc1cccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)c1 113823015 CNJHTAHVDZUFMJ-UHFFFAOYSA-N 398.470 4.317 30 1 GIEF COc1ccc(C=CC(=O)c2c(O)cc(OC)c(Br)c2OC)cc1 2356544446 PNMLJMWWFUWWKQ-UHFFFAOYSA-N 393.233 4.077 30 1 GIEF C=CCNC(=O)[C@@](C)(C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953347 MFLDCXKKCZRFBU-WZONZLPQSA-N 379.504 4.002 30 1 GIEF O/N=C(/c1ccc(Oc2cc(Cl)ccc2Cl)nc1)N1CCSCC1 72180799 HJPCGPGUUCELMJ-SILNSSARSA-N 384.288 4.365 30 1 GIEF COc1cccc2c1OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O 40394396 KVHBEPHKQYNMGH-LJQANCHMSA-N 396.483 4.389 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1cccc(F)c1 95871854 VGQBVJHJJAHLBS-RJGXRXQPSA-N 390.458 4.276 30 1 GIEF CC[C@H](C)/C=C(\C=C\C[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 238768237 MMNRVDASUDVFLS-ZZVWVBFASA-N 378.465 4.123 30 1 GIEF CCc1cnc(N2[C@@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)s1 95898033 IQRVCTXELZIWDH-ACRUOGEOSA-N 393.487 4.368 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3nc(Br)sc3C3CC3)[nH]c12 587011756 CHIRCMNFLGIDQZ-UHFFFAOYSA-N 380.658 4.246 30 1 GIEF CC(=O)c1c(C)[nH]c([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587525799 OECVKFLGQVOEJL-HSZRJFAPSA-N 376.456 4.487 30 1 GIEF N#Cc1cccc2nc(-c3cc(I)ccc3Cl)[nH]c12 587182630 LCVJBNLCTHALOZ-UHFFFAOYSA-N 379.588 4.360 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(Cl)n1 587889897 FDJSXXHZFTWBFQ-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C)(c1c(C)[nH]c(C(=O)CC#N)c1C)CC2=O 587486888 UPIYSGHQYSEQOG-QFIPXVFZSA-N 380.444 4.267 30 1 GIEF Cc1oc(N)c(C#N)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335362 LEEBEHRLVAUPJC-UGKGYDQZSA-N 392.386 4.161 30 1 GIEF CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740807 VYCHNOJGHOBLGU-IPLHWJFFSA-N 384.428 4.028 30 1 GIEF COc1cc(-c2cc(/C=C3\CCc4ccccc4C3=O)[nH]n2)cc(OC)c1OC 1857759874 YXIKHKOWTQWJSC-XNTDXEJSSA-N 390.439 4.315 30 1 GIEF Cc1ccc([C@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)s1 66128859 BKVMKQXBPBCYOA-GOSISDBHSA-N 378.457 4.317 30 1 GIEF CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1 40575329 SMDSYGOZDYUQGQ-HZPDHXFCSA-N 394.254 4.006 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1C#N)[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 253639273 WERHCNOECYOTDI-FDZCUROUSA-N 391.511 4.056 30 1 GIEF C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C 261495664 DJVAMCYXFUWMLS-XFPJVAEKSA-N 386.532 4.382 30 1 GIEF endogenous,in-man C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC3=CC(=O)CC[C@@]32C)N1 587819957 XNUWCADRKMZSKC-BKOMCJNNSA-N 378.285 4.407 30 1 GIEF Cc1ccc(CC[C@@]2(c3cccc(C#N)c3)c3nn(C)cc3CCN2C)cc1C 963956827 ZLJHYOPRMFAYLO-RUZDIDTESA-N 384.527 4.273 30 1 GIEF C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)c(OC)cc1O 299834126 BJEPUFBPADJOIK-ODLFYWEKSA-N 381.453 4.366 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587822406 KFMAKHCIGMREKK-BLVKFPJESA-N 378.285 4.429 30 1 GIEF Cc1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877465 LVXFASXOUJTAFD-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc([N+](=O)[O-])c1F 587894518 NDAGSBDDFTUFMZ-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF CC1=CC(=O)/C(=C(/C)Nc2ccc3cnn(Cc4ccc(C)cc4)c3c2)C(=O)O1 1857540522 NGHILPADAUYIBE-CJLVFECKSA-N 387.439 4.109 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(COC(=O)C=Cc4ccccc4)[C@H]3C[C@@H]12 2356578230 KBEBDLGENWRHCO-BLRYILKCSA-N 378.468 4.477 30 1 GIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC(C)=CC(=O)O)C(C)=CC[C@@H]2[C@@]1(C)C=O 2356672007 SQTSIZXKPVKBRG-MGFHSNFOSA-N 376.493 4.317 30 1 GIEF CC(=O)C1=C(C)N(CC(C)C)C(=S)N[C@H]1c1ccc(Br)cc1 199727343 LEPPIJJBRJAUOV-INIZCTEOSA-N 381.339 4.199 30 3 GIEF O=C(O)CCCCO/N=C(/c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 3923483 IHGLFOLBKRRQID-KFHWJWAOSA-N 391.471 4.343 30 1 GIEF CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1 13678277 AWOOMIRCBITDFK-UHFFFAOYSA-N 390.393 4.441 30 1 GIEF CC/C=C/CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740808 UMQNOZZHHOMJRU-DUMMIQTOSA-N 384.428 4.028 30 1 GIEF Oc1ccccc1/C=N\NC(=S)N(Cc1ccccc1)Cc1ccccc1 103222167 MFJNHMAVFNZZBT-HAHDFKILSA-N 375.497 4.303 30 1 GIEF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586974675 XABWIXKYZNOOOV-QGZVFWFLSA-N 384.892 4.199 30 1 GIEF CCCCCNS(=O)(=O)c1ccccc1C#Cc1cc(Cl)ccc1OC 587918539 WAPVOJBLJMQXQT-UHFFFAOYSA-N 391.920 4.217 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C\c1ccccc1[N+](=O)[O-] 29060620 GNAAIGUQYAQJBT-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF COc1cccc(/C=N\Nc2nc(-c3cc4ccccc4oc3=O)cs2)c1O 72114952 WFSPKMCKKSBFCE-FBHDLOMBSA-N 393.424 4.077 30 1 GIEF CCCCCCCC(=O)N[C@H](c1ccccc1)C1(OP(=O)(O)O)CCC1 43443100 YRRPNJYJCVOPJG-GOSISDBHSA-N 383.425 4.236 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=COc3cc(C#N)ccc32)N1 587739378 GPOWNAGMDWIEKX-WYRIXSBYSA-N 385.236 4.144 30 1 GIEF O=[N+]([O-])c1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cc1F 587120456 JTOIAGGIZZMGBQ-UHFFFAOYSA-N 383.183 4.038 30 1 GIEF CC(C)n1cnc2c(NCc3ccccc3)nc(C#CC3(O)CCCCC3)nc21 13834578 DRITYQJAVJNEDL-UHFFFAOYSA-N 389.503 4.066 30 1 GIEF O=C(O)c1cc(Br)cc(C(=O)/C=C/c2ccc(Cl)cc2)c1O 66074348 IJHQQPXOILOVAP-ZZXKWVIFSA-N 381.609 4.402 30 1 GIEF COc1ccccc1Oc1ncccc1/C(=N/O)NCc1c(F)cccc1F 72175597 RVHSPBLVWDGDQW-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF CC(C)(C)OC(=O)NCc1ccc(-c2nc3cccc(C#N)c3[nH]2)c(C2CC2)n1 587230688 XCACYFHYFWEIEV-UHFFFAOYSA-N 389.459 4.399 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC#N)N1 587732084 KQCQKBKGHVKHGS-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF CCCCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OC)c1 587918425 RCYHPEBDDVPIGN-UHFFFAOYSA-N 391.920 4.135 30 1 GIEF COc1cc(O)c(CCC(C)(C)OC)c(O)c1C(=O)/C=C/c1ccc(O)cc1 1642676581 PHWGDDTYEJWTQK-JXMROGBWSA-N 386.444 4.066 30 1 GIEF N#Cc1cnc2ccc(F)cc2c1N1CCC(Oc2ccc(Cl)nc2)CC1 1772633193 IIHJDLWVUCYZGC-UHFFFAOYSA-N 382.826 4.342 30 1 GIEF COC(=O)CCC(=O)C1=CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356496554 XKVKXGBAWKDMBY-DOMZPMGVSA-N 386.532 4.369 30 1 GIEF COc1cc(/C(=N/OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC 40976409 NXLTUMXRUVBGSK-XTQSDGFTSA-N 379.412 4.181 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1c(F)cccc1F 72186566 XXZXKNJDDVKAJS-UHFFFAOYSA-N 399.397 4.476 30 1 GIEF O=C1c2ccc(O)cc2O[C@@]2(C(=O)C=Cc3ccccc32)[C@H]1c1ccc(F)cc1 587355440 USXCLMVPUIGJAF-UPVQGACJSA-N 386.378 4.382 30 1 GIEF CCC(=O)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587886380 OOAIHQSOMNQPDZ-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2nc3c(o2)CCN(C)C3)cc1 587906703 OXFSLFCUVKOAGJ-UHFFFAOYSA-N 378.859 4.391 30 1 GIEF COc1cc(C(=O)/C=C/c2cn(C)c3cccc(OC)c23)cc(OC)c1OC 653858600 DOEHQKTVJSNCDW-MDZDMXLPSA-N 381.428 4.109 30 1 GIEF CCC[C@H](CCCO)CCCC(=O)CC(=O)C=Cc1ccc(O)c(OC)c1 2356370500 AWFPVUGTHPVYDT-KRWDZBQOSA-N 376.493 4.301 30 1 GIEF C[C@@]12CCCC(/C=N/Nc3ccc([N+](=O)[O-])cc3)=C1C(=O)O[C@H]2c1ccoc1 103288595 MIZWEHSGBZFBLM-MFBSEBAMSA-N 381.388 4.370 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)N2CCCCC2)cc([N+](=O)[O-])c1 587904715 VEWHBNOZZXBAPU-UHFFFAOYSA-N 398.846 4.283 30 1 GIEF CCC(=O)Cc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880323 WVWVOZIKMPESOO-UHFFFAOYSA-N 388.294 4.225 30 1 GIEF NN=C1c2ccccc2C2(c3ccccc31)c1c(F)cccc1C[C@@H]1CCCN12 963102499 FKUNJNCZWZPWFI-LFUZPPSTSA-N 383.470 4.163 30 1 GIEF Cc1cc(-c2nc(-c3ccc(Cl)c(C#N)c3)n3c2CCOCC3)cc(C)n1 1772620931 KGEWJLJGQRBMRW-UHFFFAOYSA-N 378.863 4.327 30 1 GIEF CN1C[C@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 36188969 FFRHRLXRJVZSBS-IPCGEUQKSA-N 386.580 4.158 30 1 GIEF CC(C)=CCC1=C(O)C(C(=O)[C@H](C)C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 101504141 NJARRLKIYSLFQD-QRQCRPRQSA-N 376.493 4.498 30 1 GIEF CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505300 LTHZHFRDSVBRHH-GBXCKJPGSA-N 389.451 4.129 30 1 GIEF C=C1CC([C@@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587613552 YMKQGQRWDOANLF-XUZZJYLKSA-N 392.451 4.485 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(Cl)ccn2)N1 587700002 LFIRBAMASPYILM-QGHHPUGFSA-N 394.675 4.328 30 1 GIEF CCn1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587886576 MBJDGLULBHDJRU-UHFFFAOYSA-N 386.282 4.073 30 1 GIEF COc1cc(OC)c(C(=O)C=Cc2cc(Br)ccc2O)c(OC)c1 2356655338 BHAFIADAKPBPQC-UHFFFAOYSA-N 393.233 4.077 30 1 GIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(O)c(-c3ccno3)c2)c1 59701673 PNEMHQWWAZTZBF-IBGZPJMESA-N 389.455 4.484 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356638741 PBSVBSJTGGGHRK-JZJXAQOMSA-N 378.509 4.110 30 1 GIEF C=C1CC[C@H]2[C@@](C)(C(=O)O)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356753021 NAJGUDMBRFFULK-PXIKZMAHSA-N 378.509 4.110 30 1 GIEF N#Cc1cccc(COc2c(-c3ccccc3)oc3cc(O)cc(O)c3c2=O)c1 64527350 IDMMCQLNDXIKBL-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF Cc1nnc(O)c2c1c1cc(Br)ccc1n2Cc1cccc(C#N)c1 84739461 MYWRGXOBTFOZAT-UHFFFAOYSA-N 393.244 4.281 30 1 GIEF CCO/N=C(\C)[C@@H](Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O 28702656 MFKFQVDTDFBZAZ-UEIZDATPSA-N 388.464 4.341 30 1 GIEF C#CC1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@H]1c1ccc(Cl)s1 72119763 SSIDFRBDNLPEIF-MRXNPFEDSA-N 385.872 4.293 30 1 GIEF O/N=C(\NCc1ccccc1)c1cccnc1Oc1c(F)c(F)cc(F)c1F 72182846 OLYNDPSBNWMIGB-UHFFFAOYSA-N 391.324 4.356 30 1 GIEF CN1CCc2c(c3cc(C(C)(C)C)ccc3n2Cc2ccc(C(=O)NO)cc2)C1 84596158 DUAKPHBKVJHHKA-UHFFFAOYSA-N 391.515 4.094 30 1 GIEF COc1ccc([C@@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 103207087 GASKXQXSVIXQRI-FQEVSTJZSA-N 378.501 4.356 30 1 GIEF CCCCCCCCCCCC[C@@H]1NC(=N)N[C@@]2(CCCO2)[C@H]1C(=O)OC 105517724 HTSPYIJSTBNFAM-WAOWUJCRSA-N 381.561 4.089 30 1 GIEF COc1cc2cc[nH]c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587885608 QEOFKWAYOPMRCE-UHFFFAOYSA-N 387.266 4.194 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 587965570 BUMYNQVCRSAXCO-HJWRWDBZSA-N 386.205 4.438 30 1 GIEF CCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCCN1C(=O)c2ccccc2C1=O 1779851121 NXZXTWJFUBZRAU-CGJUTWEWSA-N 396.487 4.115 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)ccc12 1857620742 VWVDPZYMTKEGDZ-TZIWHRDSSA-N 397.858 4.114 30 1 GIEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@H](c1ccccc1)[C@@H](O)O2 2356433858 WUINAHJBQJGVTG-RDPSFJRHSA-N 388.419 4.140 30 1 GIEF O=C(O)CCCCO/N=C(/c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 11687196 IHGLFOLBKRRQID-VXJVBQPQSA-N 391.471 4.343 30 1 GIEF C[C@@H]1CCCN1CCc1cc2cc(CNc3cc(C#N)nc(C#N)c3)ccc2o1 13674360 UFYKEIQZMJXXNM-MRXNPFEDSA-N 385.471 4.210 30 1 GIEF COc1ccc(C2=C(NC(=O)C3CCCCC3)C(=O)c3ccccc3C2=O)cc1 40422909 FFFQFJFPOSJSQC-UHFFFAOYSA-N 389.451 4.182 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O 64693653 WMGWWFHPPNGBBT-RUPSRMLZSA-N 376.493 4.014 30 1 GIEF CSc1ccc(Oc2ncccc2/C(=N/O)NCc2cccnc2)cc1C 72179868 GOXKHLOQQDARKM-UHFFFAOYSA-N 380.473 4.225 30 1 GIEF CN1CCC[C@@H]1CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21 84596726 SCXDPWFTCCNXNE-LJQANCHMSA-N 382.577 4.412 30 1 GIEF S=C(N/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1)NC1CCCCC1 96922609 UCNMYNHSGJQIPJ-LPYMAVHISA-N 397.500 4.338 30 1 GIEF COc1ccc(/C=C2/C(=O)/C(=C/c3ccc(OC)cc3)[C@@H]3CC[C@@H]2N3C)cc1 102219101 OZAOMVHKXMOQGV-KXSHQAFDSA-N 375.468 4.216 30 1 GIEF N[C@@H](N=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090400 UHRQWFSFAVFUAY-ZETCQYMHSA-N 394.197 4.211 30 1 GIEF CCOc1ccc([C@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587730632 HBONLNCTYOVAHT-BLVKFPJESA-N 389.268 4.288 30 1 GIEF CCCCCC/C(C)=N/N=C1\SCC(=O)N1Cc1ccc([N+](=O)[O-])cc1 653792883 BCUZGDOLTRYXFK-NUEPIQMRSA-N 376.482 4.373 30 1 GIEF COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CC#N)c1ccc2c(c1)CCCC2 963641735 XNTBBNWRKBQEGE-UPCLLVRISA-N 376.500 4.274 30 1 GIEF C=C(C)[C@H]1Cc2c(cc3oc(=O)c(-c4ccc(OC)cc4)c(O)c3c2OC)O1 14516798 ZDCJFDSEGJQOLJ-OAHLLOKOSA-N 380.396 4.062 30 1 GIEF biogenic C#CCSc1nc2cc(-n3nc(C(C)(C)C)sc3=O)c(F)cc2s1 82150561 CBQGXCITVOLDPX-UHFFFAOYSA-N 379.507 4.066 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588272 SCUGYSYEEIGQHQ-UYGSHGSRSA-N 386.407 4.194 30 1 GIEF Cn1cc(-c2[nH]c3cc(F)ccc3c2-c2ccccc2)cc1/C=C\C(=O)NO 587635667 KUFUVYMBEVWABE-NTMALXAHSA-N 375.403 4.498 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1OC1CCC1 587880547 QSRXKYSDKVMPDW-UHFFFAOYSA-N 389.282 4.030 30 1 GIEF COC(=O)c1cc(OC(F)(F)F)ccc1C#Cc1cc(Cl)ccc1OC 587915444 VIJUWXGYCKDZOJ-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF COc1ccc(-c2cc(C(=O)/C(C#N)=N/Nc3cccc(Cl)c3)no2)cc1 1772652276 GBINBSWZNJLPLD-HAVVHWLPSA-N 380.791 4.178 30 1 GIEF CC(=O)OC[C@H](C)C=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C 2356461512 JIJBMACTNXVQDV-WTOQQFBESA-N 388.504 4.325 30 1 GIEF CCOC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)oc1Br 587912238 JJAFWWRGKFBRIE-UHFFFAOYSA-N 383.625 4.281 30 1 GIEF CC(=O)C1=CC[C@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 95568424 UFPDXEWMXDIYJZ-HXUWFJFHSA-N 389.904 4.300 30 3 GIEF CC(=O)OC/C=C1\CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 254043469 NLUGGDMYWGAERB-CRFFQAQESA-N 386.532 4.225 30 3 GIEF O=C(/C=C/c1ccc2nc(CCc3ccccc3)n(Cc3ccccc3)c2c1)NO 38308514 UCYAZNQZHDVQTA-DTQAZKPQSA-N 397.478 4.388 30 1 GIEF C=CCN(C)c1nc(NCc2ccc(C)cc2)nc(Oc2ccc(OC)cc2)n1 82067284 IEKGMJAHJVNOIS-UHFFFAOYSA-N 391.475 4.215 30 1 GIEF Cc1cc(N2CC[C@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1 96929252 CEWAIICUIUECEM-AVRDEDQJSA-N 388.515 4.182 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(NC(C)=O)cc1O 587900185 NFRXJKABUJUCGD-UHFFFAOYSA-N 394.652 4.175 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccc(CC#N)cn2)N1 587772625 OPEMOOCLWRJMNN-YVEFUNNKSA-N 388.284 4.257 30 1 GIEF CN1C(=O)C[C@H]2CN[C@@](CCCCC#N)(c3cccc(F)c3)c3cccc1c32 963022734 HKRKSUJCWNYCLQ-HJPURHCSSA-N 377.463 4.207 30 1 GIEF Cc1ccccc1[C@@H](Oc1cc(OCc2cncs2)ccc1C#N)C(=O)O 13558052 MQYKDBKACVNCHW-LJQANCHMSA-N 380.425 4.107 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@@H](O)C[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O 15061158 PBSVBSJTGGGHRK-SCLAUAAYSA-N 378.509 4.110 30 1 GIEF O=C(c1ccco1)[C@@H](/C=N/c1ccc(Br)cc1)C(=O)C(F)(F)F 169687937 GVUREZTYQGTEBD-VNQCRBAESA-N 388.139 4.375 30 1 GIEF N#Cc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)c1 1857765799 XHKGXQJFWGTOPL-UHFFFAOYSA-N 394.478 4.372 30 1 GIEF CC/C(C[C@H](c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\N=C(/N)S 8684221 ZAQHGBHRLUDRTP-BRABVMKYSA-N 395.484 4.031 30 1 GIEF CC1=C[C@H](CN(C)CCC#N)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cccnc2)o1 2356302430 VGJRAUJCHRODHZ-HBMCJLEFSA-N 393.535 4.374 30 1 GIEF Cc1[nH]c2ccccc2c1CCN1CCC[C@@H]1c1ccc(/C=C/C(=O)NO)cc1 49066399 VZPCYGNNHOMJRA-UQNNOOFXSA-N 389.499 4.375 30 1 GIEF CC[N@+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@H](C(=O)/C=C/c2ccccc2)C1 254047438 ZHAKLYFQWBJDPB-JRQXOODLSA-N 376.520 4.200 30 3 GIEF Cc1ccc(F)c(NC(=O)Nc2cccc(C#Cc3ccc4nccn4n3)c2)c1 1772643922 HOJNELPFQIDEFF-UHFFFAOYSA-N 385.402 4.221 30 1 GIEF O=C([C@H]1O[C@@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 5540340 WVPPKANAXCRNKN-ZUHLJZGYSA-N 377.278 4.380 30 1 GIEF COc1ccccc1[C@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O 13558018 KLGOTHVVBCZAAC-FQEVSTJZSA-N 395.436 4.412 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40712214 CRSWDONUEPIGLJ-XNXCBWKESA-N 382.500 4.300 30 1 GIEF N#Cc1ccc(-n2c(=O)n(Cc3cccnc3)c3ccccc32)cc1C(F)(F)F 84617040 SYZJDPJWRVIHDM-UHFFFAOYSA-N 394.356 4.126 30 1 GIEF COc1cc2c(cc1OCCCN1CCCCC1)C(=O)/C(=C\c1ccncc1)C2 84668541 NMJFZXKVBHMMRJ-ZHZULCJRSA-N 392.499 4.167 30 1 GIEF O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1/N=C/c1ccccc1O 103223805 HLVCUPKFNOHOFD-YDZHTSKRSA-N 375.815 4.305 30 1 GIEF CN1CCN([C@]23C(=O)C(c4ccccc4)=C(c4ccccc4)[C@H]2[C@H]2CC[C@H]3C2)CC1 169345539 MGUGLQVDCUEWDI-CGEPWOFHSA-N 398.550 4.212 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccccc1Br)[C@@H](C2)C3=O 587412637 JNCBOAMLNNFURO-LIRRHRJNSA-N 384.229 4.014 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587819175 HAXNFJYFABOQNA-WYRIXSBYSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)C2CC2)cc1 587884969 SOAOXTGPDMACIJ-OAQYLSRUSA-N 388.294 4.147 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CNC(=O)OC(C)(C)C)cc1 587905047 JFHXSFPFJOGHSJ-UHFFFAOYSA-N 399.874 4.456 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn2c(Cl)cnc2c(Br)n1 587912147 BPPJSKWMHVJHGD-UHFFFAOYSA-N 397.059 4.207 30 1 GIEF O=[N+]([O-])c1cc(/C(O)=N/Cc2ccccc2Cl)ccc1NC[C@@H]1CCCO1 4660497 LQAVUKPDLQDQDC-HNNXBMFYSA-N 389.839 4.344 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)c1 13443482 JHJVGMKZQAABON-UHFFFAOYSA-N 394.494 4.164 30 1 GIEF O=C1CCCC2=C1[C@@H](c1cccc(F)c1)N=C(Nc1nc3ccccc3o1)N2 66114509 ORSZHPCKHKEJEW-LJQANCHMSA-N 376.391 4.086 30 1 GIEF COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@H]2C1C(=O)CC(C)(C)CC1=O 169720935 LGXQXZWMJRKVCN-HXUWFJFHSA-N 396.483 4.389 30 1 GIEF C#Cc1cc(Oc2cnc(N)nc2NC(=O)CC(C)(C)C)c(C(C)C)cc1OC 202441115 KHBSKYHBWIIAAD-UHFFFAOYSA-N 396.491 4.339 30 1 GIEF Cc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1 1857633356 WQEGRDALAYHWNR-HYARGMPZSA-N 378.501 4.401 30 1 GIEF C=CCOC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCCCCO)O1 12482731 VDQHRWLFWHEMIZ-QRWLVFNGSA-N 388.485 4.134 30 3 GIEF CSc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCCO)C2=O)cc1 28871108 JLZDMNFCOVBYOI-PTPABZONSA-N 384.526 4.395 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2c(F)cccc12 587895261 FADFJJPGQYZPIN-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF Cc1cc(Cl)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587877391 ICYDSWVOOAIORN-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)c(C)n1 1772635505 AZYCAHFSJRCOOQ-UHFFFAOYSA-N 376.435 4.305 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/C(=O)OC(CO)CO 205528253 CLHDCEGKGVHSTC-WKUKEEMTSA-N 378.553 4.408 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12 1857559116 MHBOSHGVIXCCEU-UTKZUKDTSA-N 397.858 4.114 30 1 GIEF N#Cc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 1857560789 YOHPFXYRYBLWTK-NTEUORMPSA-N 388.448 4.255 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 2356704138 HYOYUGSZFZWZQC-MGTBMJPPSA-N 389.536 4.211 30 1 GIEF Oc1nc2cc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3cc2[nH]1 587090280 PIJMKESWAJNHLA-UHFFFAOYSA-N 392.181 4.070 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12c1ccccc1C[C@H]2CN 963199903 ZOJOUHMUFKREHI-HDYLNDSGSA-N 379.507 4.184 30 1 GIEF C=CCN(C)Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 13602077 PKPFOKUGGNZCHJ-DEOSSOPVSA-N 397.515 4.409 30 1 GIEF COc1ccc([C@@H]2C3=C(C[C@@H](Cc4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)cc1 169724133 XMFMGIZJBWFAOL-NBCNXNJRSA-N 386.451 4.402 30 1 GIEF COc1ccc([C@@H]2C(c3ccc(C#N)cc3)=NN(c3ccccc3)[C@@H]2C#N)cc1 1857652582 YLFLMOCSNNSKDG-PKTZIBPZSA-N 378.435 4.467 30 1 GIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccccc1Cl 102057439 FBMDSLDUXYCXSA-MFOYZWKCSA-N 385.803 4.061 30 1 GIEF COc1ccc(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)c(OC)c1OC 26143740 GHNYZOHKWFJQFB-VBKFSLOCSA-N 375.852 4.241 30 1 GIEF CCCCCCCCCCc1ccc(NC(=O)[C@H](N)CCP(=O)(O)O)cc1 38152246 SVRDRLVEBSVBGO-LJQANCHMSA-N 398.484 4.203 30 1 GIEF C=C(C[C@@H](O)/C(C)=C/CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]1COC(C)=O)C(C)C 238750177 DGPJCQKLZRTTKI-JKNJWTPCSA-N 394.552 4.334 30 1 GIEF COc1cc(C(=O)/C(C)=C/c2cn(C)c3cccc(OC)c23)cc(OC)c1OC 653858622 LAIQBPUXEKYNRV-GXDHUFHOSA-N 395.455 4.499 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587822487 KXEKEBASIPCKEQ-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF C#CCNC(=O)[C@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587361385 ZNFFFACILDSLCO-KRWDZBQOSA-N 382.419 4.046 30 1 GIEF C=CCc1cccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c12 586970019 RVVDZIXTTUDQFM-UHFFFAOYSA-N 392.440 4.362 30 1 GIEF COc1ccc([C@H](C=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587808946 OXBGFSCSVWPMPK-DQNAHFDYSA-N 392.268 4.155 30 1 GIEF Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587891807 GCLNCTKPSJXVFK-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF ClN=C1C=CC2(C=C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12 962648322 WYHUOWTUVCELOS-FKHAVUOCSA-N 375.903 4.350 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C\[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 169357001 AJOILXIULYOGMB-COOQCVOESA-N 387.520 4.127 30 1 GIEF N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1 40429048 JGJYMHKQTUZDAV-UHFFFAOYSA-N 379.895 4.033 30 1 GIEF Cc1[nH]c(C)c(-c2ccc(-c3ccc(C#N)cc3)nc2)c(=O)c1Br 45334550 LLLMVVCLCWZMQX-UHFFFAOYSA-N 380.245 4.355 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2C[C@@](C)([C@@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)C[C@H]12 238782675 WUFZVQCRTJSIJT-ZFISBKAUSA-N 376.493 4.210 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(/C=N/Nc2ccccc2)N1 587746899 ISCNNLPOWUDWOT-DJVNDNNNSA-N 376.273 4.436 30 1 GIEF COc1cccc([C@H](C=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587804829 CAPOCTZFHCFNCD-VZMUKZCBSA-N 392.268 4.155 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1ccc(C#N)cc1)CC2=O 587467153 DDMPUJCHQREQBM-HSZRJFAPSA-N 393.439 4.030 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2F)N1 587724175 FFJGIBJWVQTSMT-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF C[C@@]1(c2ccc(N)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331509 DIHRIVDYMARLDG-GMAHTHKFSA-N 388.398 4.259 30 1 GIEF COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OC(F)F 169704781 FPXIUHNQWRAQEA-UHFFFAOYSA-N 380.354 4.270 30 1 GIEF O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2ccccc2oc1=O 95559827 AUZHLZDHUNJGJP-MDZDMXLPSA-N 386.402 4.164 30 1 GIEF CCc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)ccc2C)n[nH]1 205759527 IPLXJGHXXXZKRF-UHFFFAOYSA-N 399.498 4.234 30 1 GIEF O=C(O)c1cc(F)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089980 HJPOVIXSCXYECB-UHFFFAOYSA-N 398.156 4.325 30 1 GIEF COc1ccc([C@@]2(c3ccc(C#N)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587387637 VPRGNQWXPSZEJH-DEOSSOPVSA-N 384.435 4.367 30 1 GIEF O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877438 KFNBKZIXEPGVGA-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(Cn2nc(C)c(C(=O)O)c2C)c1 587904324 IQCJIWWPLFHJHE-UHFFFAOYSA-N 394.858 4.308 30 1 GIEF N#Cc1ccc(NC(=O)NCc2cnc3scc(C#CC4CCCC4)n23)cc1 1857567267 JDIRUPIHUUHAKK-UHFFFAOYSA-N 389.484 4.131 30 1 GIEF Cc1ccc(COc2cccc(C(=O)C3=C(O)C[C@H](C)CC3=O)c2[N+](=O)[O-])cc1 1857606807 LNXJGYPMLXJQLP-AWEZNQCLSA-N 395.411 4.476 30 1 GIEF C=NC(C)(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(N=C)[C@@H]3CC[C@](C)(N=C)[C@@H](O)[C@@H]32)O1 2356488380 KIDCZDGCDOAZDY-CFOCHCGMSA-N 389.584 4.119 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(COC(=O)C=Cc4ccccc4)[C@H]3C[C@H]12 2356578231 KBEBDLGENWRHCO-CTVDGRRTSA-N 378.468 4.477 30 1 GIEF CC(=O)c1ccc(N/C(O)=N/c2ccc3nc(-c4cccs4)nn3c2)cc1 82081843 ZSLCQVKRKCMOSV-UHFFFAOYSA-N 377.429 4.318 30 1 GIEF COc1ccc(/C=N/c2c(C#N)c3n(c2C(=O)Nc2ccccc2)CCC3)cc1 45291399 PJXVDBKWOMTYJQ-MFKUBSTISA-N 384.439 4.317 30 1 GIEF COC(=O)N1CC[C@H](N(Cc2ccccc2C)c2ccc(C#N)c(Cl)c2)C1 45338830 WIJJCLHTLMPDEH-IBGZPJMESA-N 383.879 4.367 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)NC1CCCCC1 95867907 PERLLDRHQFTPLU-VABKMULXSA-N 389.499 4.048 30 1 GIEF C=C1CC[C@H]2[C@](C)(C(=O)O)[C@H](OC(C)=O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO 238753370 NAJGUDMBRFFULK-QLSSPZGKSA-N 378.509 4.110 30 1 GIEF CCCCCCCCCCCCCCC(=O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584223 WEUHBNPUJHPTSZ-YADHBBJMSA-N 380.525 4.448 30 1 GIEF biogenic Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C(=O)O)c1C 587876269 BULZAMWSZPKVTK-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C#N)c1ccc(Br)cc1)O2 587370079 BFHPNXSYODXERZ-KXBFYZLASA-N 385.261 4.371 30 1 GIEF C=CC[C@H](NCc1ccccc1)[C@H](OCc1ccccc1)[C@@H]1COC(C)(C)O1 5840802 AJYUOGLVQOWCNI-VABKMULXSA-N 381.516 4.458 30 1 GIEF CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 261110754 HYRVBUOVRJKNRT-JMUQELJHSA-N 383.486 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)OC(F)(F)O2 587892279 OTFOIOXENSYGDQ-UHFFFAOYSA-N 398.192 4.025 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)cc2)N1 587733390 QWELRLAENAWBLZ-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587938556 XEDQDQRZOHOXQD-BTDLBPIBSA-N 386.249 4.043 30 1 GIEF N#Cc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879701 FVMJRRWYYAZCSM-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)o1 587571859 RPNFLHGJHNMBHR-UGKGYDQZSA-N 375.380 4.373 30 1 GIEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049595 XJBXJVYUXGFJJJ-LADGPHEKSA-N 395.462 4.475 30 1 GIEF C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 104944364 IIPVSGPTPPURBD-CRAXIPPQSA-N 382.456 4.411 30 1 GIEF CCCN1CCN(/C(=N\c2ccccc2Cl)c2ccc(C(=O)OC)cc2)CC1 29471508 XEPUWFHCXSBGLR-FLFQWRMESA-N 399.922 4.233 30 1 GIEF CC(C)Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879232 MVEFOTKRYZDDMS-UHFFFAOYSA-N 376.283 4.491 30 1 GIEF N#Cc1ccccc1[C@]1(CCc2ccccc2)NCCc2c(C(=O)O)cccc21 963148849 OUTIICKKFZIJTN-VWLOTQADSA-N 382.463 4.279 30 1 GIEF CCCCCCCCCCCCNc1c(N(C)CCCN(C)C)c(=O)c1=O 220280485 ARYKZNLDSXWMCN-UHFFFAOYSA-N 379.589 4.003 30 1 GIEF CCCCCOc1ccc(NC(=O)Nc2ccc(/C(C)=N/NC(=N)N)cc2)cc1 1772612221 UTTWPHWNCLLQKI-CVKSISIWSA-N 396.495 4.107 30 1 GIEF C[C@](O)(c1cccc(Br)c1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310976 QMBQBYUIJYZSME-IBGZPJMESA-N 395.260 4.110 30 1 GIEF 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]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169362163 DAAHEUNMFJQIDX-DHMOBVCKSA-N 378.512 4.162 30 1 GIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(C3=CCNCC3)cc2)c1 13525685 YMDHLHZVVIBPIA-DEOSSOPVSA-N 387.527 4.500 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1Cl 40953892 BWUBPISBTSAYRL-VVVCHXIZSA-N 380.271 4.380 30 1 GIEF CCC(CC)N/C(=N\O)c1ccc(C)nc1Oc1ccc(-n2ccnc2)cc1 72184949 AWQMUMDWUMDLEY-UHFFFAOYSA-N 379.464 4.282 30 1 GIEF COc1cc(/C=C/C(=O)/C=C(\NC2CCCCC2)SC)cc(OC)c1OC 103130570 JIEUQSIUTNMASC-KCIHDACCSA-N 391.533 4.421 30 1 GIEF N#Cc1ccc2c(C(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)coc2c1 587278627 UNHIAAJRXYARJQ-UHFFFAOYSA-N 377.355 4.311 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1C#N)(c1cccnc1Cl)O2 587380253 RTQLXEVGUBXBOA-JOCHJYFZSA-N 389.842 4.406 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1ccc(Br)o1)CC2=O 587458227 IAGARPBLULMHLU-GOSISDBHSA-N 390.233 4.475 30 1 GIEF COc1ccc(Cl)cc1C#Cc1nn(C)c2ccc(Br)cc12 587912930 BKTDLQKBUBIACH-UHFFFAOYSA-N 375.653 4.398 30 1 GIEF N#Cc1ccc(C(=O)O)cc1-c1cccc(Nc2nccc(C(F)(F)F)n2)c1 1772632434 FNZJVHWTFHSVNR-UHFFFAOYSA-N 384.317 4.476 30 1 GIEF CCC[C@@H](C)/C(O)=C1/C(=O)[C@H](Cc2ccccc2)N(C(=O)OC(C)(C)C)C1=O 1857610743 MYRIIKFADJUKJF-BRDLOHTJSA-N 387.476 4.192 30 1 GIEF CCCc1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1 29407305 WIPSKZFMGOHWQN-UHFFFAOYSA-N 384.497 4.289 30 1 GIEF COc1cc(C(=O)O)c(O)c2ccc3c(c12)C=C1C(=C(C)C(C)=O)CC[C@]1(C)O3 2356566827 WDCDWNXBGWEULT-QHCPKHFHSA-N 394.423 4.486 30 1 GIEF C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H](OC(C)=O)C[C@@H]12 2356679937 MYSVBLKFHOXPIV-IIZPIQPGSA-N 376.493 4.014 30 1 GIEF Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cnc2ccnn2c1 95587884 JGRXVSSCBUCMIT-UHFFFAOYSA-N 386.842 4.343 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3cncc(-c4cccc([N+](=O)[O-])c4)c3)[nH]c12 587269851 HUOIJVNSGSTNNB-UHFFFAOYSA-N 376.763 4.120 30 1 GIEF N#Cc1ccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc2c1 587091438 KUWXARJDXBYKLJ-UHFFFAOYSA-N 386.255 4.456 30 1 GIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Cl)c1F 587894394 HRGKDKMRJJNAGA-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF C[C@H](C#N)[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334336 DSIBWDMSDJJCIS-ZGFCVWDJSA-N 388.398 4.340 30 1 GIEF COc1ccc(OC)c(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c1OC 587797766 SZKIVANNHWBCFW-UHFFFAOYSA-N 377.322 4.146 30 1 GIEF N#Cc1ccccc1Oc1cc(F)cc(N2Cc3ccccc3S2(=O)=O)c1 1772615371 VCHWKWOKAWKZRR-UHFFFAOYSA-N 380.400 4.199 30 1 GIEF CCOC(=O)[C@@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 169346517 MRSDMQSBAFMLBE-CUXKMMBLSA-N 393.439 4.403 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1 103868185 ADTIGVIIRRTKHU-XERWBJCMSA-N 382.279 4.492 30 1 GIEF COc1ccc([C@H](CC#N)N2C(=O)c3ccccc3C2=O)cc1OC1CCCC1 26579868 KDJPYXRZCZGQSU-IBGZPJMESA-N 390.439 4.268 30 1 GIEF C=CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](COC(C)=O)OC(C)=O)C(=O)O1 2356657247 ZQUUBRUJNWEHHO-ZCNNSNEGSA-N 382.497 4.110 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O 238785811 LWIKHSRMXAERNW-QAOOCYHQSA-N 390.520 4.404 30 1 GIEF COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587734181 QNRQRXFZJBHQEK-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF COC(=O)c1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587507086 RKMAQGRDHZQLDM-HSZRJFAPSA-N 375.424 4.126 30 1 GIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CC#N)c1ccc2c(c1)CCCC2 963641727 XNTBBNWRKBQEGE-FYSMJZIKSA-N 376.500 4.274 30 1 GIEF O=C(O)/C(Cc1c[nH]c2ccccc12)=N/c1c(Cl)c(O)c2cccnc2c1O 169717104 QZCBPBCDMMLPMM-ZVHZXABRSA-N 395.802 4.181 30 1 GIEF C[C@@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43063299 QGWBVZWPJNPMJP-LBPRGKRZSA-N 387.274 4.156 30 1 GIEF C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2c1csc(N)n1 118917943 OLFQKPLZTHOKAV-XCGWGNJQSA-N 386.561 4.312 30 1 GIEF O=NCc1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894637 SMAINWBBVZGBKX-UHFFFAOYSA-N 379.218 4.109 30 1 GIEF Brc1ccc(Br)c2[nH]c(C#Cc3ccccc3)nc12 587953255 GVGSPFALRBBKRE-UHFFFAOYSA-N 376.051 4.488 30 1 GIEF CC=CC1=CC2=C[C@@H]3[C@H](C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356737977 ORJQJZWWJUNMQV-XQFWAAQXSA-N 384.472 4.347 30 1 GIEF COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1O 299857791 CYLQBGAEMHPOLS-NUUTUOHJSA-N 382.412 4.156 30 1 GIEF N#CC[C@@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587339000 QXZFBBMAAKBHJF-GGAORHGYSA-N 389.382 4.405 30 1 GIEF C=C(C)[C@H]1Cc2c(c(C)c(OC)c3c2OC[C@@H](c2ccc(O)cc2OC)C3)O1 13437069 XFVPGPPVYZMJES-IFXJQAMLSA-N 382.456 4.316 30 1 GIEF biogenic Cc1ccc(O[C@@H]2[C@H](O)CO[C@@H]2/C=C\C#Cc2ccc(C(C)(C)C)cc2)cc1 73113860 KGRHYZRZPIYURN-OHLFJPPMSA-N 376.496 4.408 30 1 GIEF COc1cc(/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1Br 586977516 QDYRQDAZVJNSAA-HYXAFXHYSA-N 379.217 4.248 30 1 GIEF Cc1ccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587821881 YKIQLGLZUHHGGN-ODYMNIRHSA-N 376.269 4.455 30 1 GIEF N#Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877474 MHXGQIJHFPCSFE-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncnc1C1CCCC1 587880697 YPJHOESTPUIBGZ-UHFFFAOYSA-N 388.298 4.151 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c(Cl)cc1F 587892938 HJGXGHBZHGDYHV-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF COC(=O)COc1ccc2ccccc2c1C#Cc1cc(Cl)ccc1OC 587911101 IHEBNURJIBFUCQ-UHFFFAOYSA-N 380.827 4.453 30 1 GIEF COc1ccc(-c2cc(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)[nH]n2)cc1 1857633698 ASWUCTRNNARWSP-JXMROGBWSA-N 394.427 4.007 30 1 GIEF COc1c(Cc2cccc(O)c2O)c(O)cc(O)c1C(=O)C=Cc1ccccc1 2356731944 NXSCEUJCYRKPSK-UHFFFAOYSA-N 392.407 4.005 30 1 GIEF CC(C)=CC[C@@](C)(OC(=O)CC(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59586755 IAAWDAYOAXNGPG-JOCHJYFZSA-N 386.444 4.108 30 1 GIEF biogenic,in-vitro CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)ccc12 101148867 YCOVDSLNHHBXFG-NHDPSOOVSA-N 397.402 4.025 30 1 GIEF Cc1cc(CCC#CCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 27524798 UHOYJIKYQKWYGR-UHFFFAOYSA-N 379.243 4.082 30 1 GIEF CCO/N=C(\C)[C@H](Cc1ccc(OCc2nc(C(C)C)oc2C)cc1)C(=O)O 28702658 MFKFQVDTDFBZAZ-TTXZLZEXSA-N 388.464 4.341 30 1 GIEF CCCCCCCCCCCCCC=C[C@@H](O)[C@H](N)COP(=O)(O)O 2356738217 DUYSYHSSBDVJSM-QZTJIDSGSA-N 379.478 4.041 30 1 GIEF O=C(/C=C/c1c2ccccc2cc2ccccc12)N[C@H](C(=O)NO)c1ccccc1 95556179 UFCVJYSREUYUDT-ZXYASIKESA-N 396.446 4.369 30 1 GIEF O=C(Nc1ccc([N+](=O)[O-])cc1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573598 HKMTXAQMZXWIIN-UHFFFAOYSA-N 399.169 4.142 30 1 GIEF biogenic N#Cc1ncc(-c2nc3cc(OC(F)(F)F)c(Br)cc3[nH]2)s1 587022709 VPUFTEASMOGUSQ-UHFFFAOYSA-N 389.156 4.219 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 13783525 WMGWWFHPPNGBBT-HLDLJMEBSA-N 376.493 4.014 30 1 GIEF COc1ccc(C(=O)/C=C2\C(=O)N(c3ccccc3)C(=N)N2c2ccccc2)cc1 17194029 PKILMONVIFEXLS-CHLWQFSPSA-N 397.434 4.250 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1ccc(C)cc1)c1nccn1C 103197834 MXONLJIZBLHSAL-GFLSDZFISA-N 376.460 4.239 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1NC(=O)[C@H](C)NC1=O 2356451992 ZHKHUDVCZTVZPU-HNNXBMFYSA-N 391.515 4.116 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C 36350286 FNCHMGDHRYLUEU-UJRRAURJSA-N 389.543 4.051 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1cccnc1OCc1cccc(F)c1 72102734 GRPKGPSPJAMQGN-UHFFFAOYSA-N 395.434 4.124 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95869241 PERLLDRHQFTPLU-DNVJHFABSA-N 389.499 4.048 30 1 GIEF COc1cccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1 587567483 CXVCPUUTIPHJFM-OFNKIYASSA-N 387.391 4.172 30 1 GIEF Cc1cc(C)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877929 LKNDUHTUGRWEGY-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF COc1ccc(C#N)cc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587731546 IJWRBHYCZHDEQN-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C(C)=O)c1O 587901185 ZKHJOMVZXIODJJ-UHFFFAOYSA-N 379.637 4.419 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@H](C=O)c1ccnc3ccccc13)N(C)[C@H](C)C2 962632748 ULGUOLVVUJKWBA-QQQUVDROSA-N 390.483 4.152 30 1 GIEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 1638913 ITDOKIJCXVTKQR-LDVBQKTRSA-N 384.391 4.335 30 1 GIEF O=C(/C=C/c1nccn1-c1cccs1)/C=C/c1nccn1-c1cccs1 1857651579 YKHMVPDBQHGBOY-KQQUZDAGSA-N 378.482 4.477 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)CCCCCCC)[C@]4(CO4)[C@@H]3C[C@H]12 1857771496 JFMQSZKFBYLFEL-FXSVLNLJSA-N 390.520 4.336 30 1 GIEF CO/N=C(/C(=O)OC)c1ccccc1CSc1cc(=O)c2ccccc2s1 35328891 KZLXPIKMCDCMKF-XUTLUUPISA-N 399.493 4.077 30 1 GIEF COCCN/C(=N\O)c1ccc(C)nc1Oc1ccc2oc3ccccc3c2c1 72185268 CMJXMYCVXMNBDM-UHFFFAOYSA-N 391.427 4.454 30 1 GIEF Cc1cc(N[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F 71329320 DGCPFYXHIKMEMC-LJQANCHMSA-N 393.890 4.034 30 1 GIEF COc1cc(/C=N/Nc2cc(C)nc3c(OC)cccc23)cc(OC)c1OC 38889821 KMRHUZUPFOZHJB-WSDLNYQXSA-N 381.432 4.024 30 1 GIEF O=Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587893391 RDCONVBUDGEROD-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF COc1ccc(S)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895966 JBLGRLHLBXPOKJ-UHFFFAOYSA-N 380.296 4.001 30 1 GIEF C[C@]1(c2ccccc2OCC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572781 QWZDFLTZRDJPLG-NZQKXSOJSA-N 387.391 4.172 30 1 GIEF COC1=C[C@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@@H]1CCSC1 962716935 UFYUKRXVLNHXTN-IQMFZBJNSA-N 395.499 4.160 30 1 GIEF N#CCCN(Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)C[C@@H]1CCCO1 72184289 CEZOGCHEZICLFN-KRWDZBQOSA-N 379.382 4.255 30 1 GIEF COc1cc(-c2c(C)cccc2C)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 40860443 XZXVRKHUCSXVBM-CQSZACIVSA-N 386.499 4.397 30 1 GIEF in-vitro N#C[C@H](F)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554350 HXZFFHKCTCMOOI-JQVVWYNYSA-N 375.355 4.111 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1S(C)(=O)=O 587913834 KGVILQNVVWGZGY-UHFFFAOYSA-N 388.794 4.171 30 1 GIEF O=C(/C=C/c1ccc(CNCCn2c3ccccc3c3ccccc32)cc1)NO 13528120 ATSUJKLLCSXMLV-BUHFOSPRSA-N 385.467 4.103 30 1 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 15107426 CFUPNMDNSQIWBB-RUIWUXGVSA-N 390.520 4.260 30 1 GIEF endogenous,in-man C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)ccc12 1857620740 VWVDPZYMTKEGDZ-FPOVZHCZSA-N 397.858 4.114 30 1 GIEF CN[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356462411 QMJBXYCYYGJONN-DPLOIKHISA-N 385.592 4.349 30 1 GIEF CC(=O)c1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885802 UBQSVMQIVXKGIV-UHFFFAOYSA-N 399.277 4.388 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c([N+](=O)[O-])c1 587900423 PFEDTVLQNSSTSU-UHFFFAOYSA-N 381.613 4.001 30 1 GIEF COc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894055 QPBUASXQWOQRKY-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF CCCCCCCCCCCCCCN1CC[C@H](C(=O)[PH](O)(O)O)C1 169718347 ZUZDTPVPNQRGSJ-SFHVURJKSA-N 377.506 4.008 30 1 GIEF COc1ccc(-c2nc(/N=C(\N)NC(C)C)sc2-c2ccc(OC)cc2)cc1 13735787 YPWUXRRNLWBXNY-UHFFFAOYSA-N 396.516 4.439 30 1 GIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3O 33820823 DSJUPINAPLIUNZ-NLXMLWGDSA-N 386.532 4.382 30 1 GIEF CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CC(C)C)[C@H]1O 43443431 RRKFGQWSPUSUKQ-CCSDVLNMSA-N 394.552 4.052 30 1 GIEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Cl 66076486 UXTBLXFEAYTTKH-PXNMLYILSA-N 386.816 4.336 30 1 GIEF C[C@H]1C=N[C@H]2/C(=N/CCN3CCCCC3)Nc3cc(-c4ccccc4)sc3N12 72120108 LDKPTJRHAUNLFR-HRAATJIYSA-N 393.560 4.330 30 1 GIEF CCOC(=O)c1sc(SC(C)C)c(C#N)c1-c1cc(O)c(O)c(O)c1 169329722 QRXMSYDWMLLMGF-UHFFFAOYSA-N 379.459 4.081 30 1 GIEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169362980 OMLYGPJMLHLXOI-XSDIEEQYSA-N 392.572 4.295 30 1 GIEF Cc1oc(N)c(C#N)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335360 LEEBEHRLVAUPJC-SIKLNZKXSA-N 392.386 4.161 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](COc2ccc(C#N)cc2)N1 587731657 JBEQCRGFVTZBTM-BZNIZROVSA-N 375.241 4.114 30 1 GIEF COc1ccc2cccnc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888303 FTUBBYWIFQNRDD-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1N 587914530 ILTZIVPOGMUHOC-UHFFFAOYSA-N 386.713 4.137 30 1 GIEF C=C(C)c1cc(Cn2nc(C(=O)O)cc2C)c2nc(N3CC=CCC3)sc2c1 1772614416 XARXVTHUUHTKLE-UHFFFAOYSA-N 394.500 4.347 30 1 GIEF N#Cc1ccc(NC(=O)Nc2cccc(-c3nccc(N4CCCC4)n3)c2)cc1 1772642197 YVAIAGGAXGHNBW-UHFFFAOYSA-N 384.443 4.259 30 1 GIEF CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@H](C)[C@@]2(C)CC[C@H](C)CC(=O)O 2356523597 XUAJWQKIERIVIK-FWRRYORGSA-N 378.509 4.398 30 1 GIEF CCC=CC=C1C(=O)C(Br)=C[C@@]1(O)CCCCCCCC(=O)OC 2356571757 BMYACUWYPPBOFQ-IBGZPJMESA-N 399.325 4.375 30 1 GIEF COc1cc(OC)cc(-c2cc(=O)c3cc(C#Cc4cccc(N)c4)ccc3o2)c1 61948140 DPTOJRNQHLDGHT-UHFFFAOYSA-N 397.430 4.459 30 3 GIEF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](OC(C)=O)[C@@H]2O[C@@]21C 2356481407 PIRBWKHZKPMBQG-JXDTVZCFSA-N 378.509 4.356 30 1 GIEF C/N=C1/S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C 73369058 HRLYAAABGFNEGU-KGJCRGFQSA-N 377.872 4.419 30 3 GIEF O=C(O)c1cccc2c(C(=O)C(F)(F)F)c(C(F)(F)C(F)(F)F)[nH]c12 587638541 ZNLLMIPCASUAFH-UHFFFAOYSA-N 375.171 4.265 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1sccc1-n1cccc1)[C@@H](C2)C3=O 587452221 NFCGZMLIVZKZOZ-BTYIYWSLSA-N 376.437 4.104 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(C#N)c1 587917455 KDWMJMIGZAQHPU-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF CC(F)(F)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587891332 YSDSOZBZFUEYQT-UHFFFAOYSA-N 383.225 4.211 30 1 GIEF Cc1ccnc2c1CCN[C@@]21C=C(c2ccccc2)C(=O)C=C1c1ccccc1 963065506 FAKIOKAZGKHHCR-AREMUKBSSA-N 378.475 4.481 30 1 GIEF COc1ccc(OC)c(/C(C)=N/Nc2ncnc3sc4c(c23)CCCC4)c1 1772636377 GVOVVUMAKATLHG-FSJBWODESA-N 382.489 4.423 30 1 GIEF C[C@H]1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 29046730 NRRNXHWXRHOSFE-HNNXBMFYSA-N 389.503 4.204 30 1 GIEF CC(C)N1CCN=C1/N=C(/Nc1ccc(Cl)c(Cl)c1)N1CCCCC1 72119667 OZQDGEJORZSZQJ-UHFFFAOYSA-N 382.339 4.327 30 1 GIEF C/C=C\C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 86053330 IIPVSGPTPPURBD-OMMUXMTBSA-N 382.456 4.411 30 1 GIEF CCC(=O)Nc1cc(CNc2c(C#N)cnn2-c2ccccc2)cc(Cl)c1O 96913619 BXYNNZIIISTEJK-UHFFFAOYSA-N 395.850 4.064 30 1 GIEF CCCCCCCCOc1cccc([P@](=O)(CC(=O)C(=O)O)OCC)c1 261144484 NPLUCWCBLMMEBY-SANMLTNESA-N 384.409 4.020 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2ccc(Br)nc2[nH]1 587227863 BCCDZZIHJGHNTI-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF O=C(/C=C/c1ccc(F)cc1)c1c(CO)oc2cc(Br)cnc12 587276783 VXMQHRKXKCYHAT-ZZXKWVIFSA-N 376.181 4.118 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(C#N)c(F)c2)N1 587716022 DANWCQCZTCSVOB-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF COc1cc(/C=C/c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc(O)c1O 587786936 YRNFMQIAGALYCU-NSCUHMNNSA-N 375.306 4.044 30 1 GIEF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587787394 VHYWAVZSTQBNKK-KBPBESRZSA-N 396.244 4.141 30 1 GIEF COC(=O)c1sc(Br)cc1C#Cc1cc(Cl)ccc1OC 587918912 NGDCIZRSDATNKJ-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356484261 ORHFVOVQFQAECH-BAYUQKDNSA-N 378.509 4.110 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@@H]1CCC(C)=CC(=O)O 2356569893 TWVOYMZVGMHUFF-KSCDAYEDSA-N 376.493 4.319 30 1 GIEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@H]2CC(=O)CC(C)C 2356355704 HUOCHTMOTHZYSC-PQQSYUAQSA-N 390.520 4.095 30 1 GIEF COc1ccc(OC)c(/C=C/C(=O)/C=C(O)/C=C/c2cc(OC)ccc2OC)c1 103038974 HBMIQTXQJGUIBG-JLOHDDGOSA-N 396.439 4.459 30 1 GIEF CCCCNc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1 82158723 MKUWBQRPHLYPJF-UHFFFAOYSA-N 377.492 4.099 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CN=O)c1O 587899792 JDRXUHAGLCUPJX-UHFFFAOYSA-N 380.625 4.483 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)cc2c(O)cc(C(=O)O)nc12 587911718 OICYRIDPCRULAE-UHFFFAOYSA-N 388.206 4.354 30 1 GIEF C=CCOc1ccc2ccccc2c1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21 962901801 TYMOMBYFGLFILC-PGRDOPGGSA-N 377.415 4.232 30 1 GIEF N#Cc1ccccc1[C@@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27748771 SMPANMCXFZXSLU-JMDKQEIPSA-N 378.428 4.167 30 1 GIEF CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C#N)cc3)cc2)c1Cl 103184371 UHRJFCGLEWEJGW-UHFFFAOYSA-N 394.862 4.230 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1c[nH]c2cccc([N+](=O)[O-])c12 167180686 XXBBRVQTZYXDGE-JMQWPVDRSA-N 376.368 4.037 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@H]1C(=O)Nc2c(Cl)cccc21 169724586 LEZGFKDPUJKKCI-LNBSHUQBSA-N 377.916 4.024 30 1 GIEF CC(=O)O[C@@H]1/C=C(\C)[C@H](OC(C)=O)C/C=C(/C)CC[C@H]2[C@H](/C=C/C1=O)C2(C)C 299844320 VRGIDOAPYHTMND-FQBZRSMKSA-N 388.504 4.324 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587517815 VUNURNMJHVKIFL-AUSIDOKSSA-N 396.487 4.192 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)c(O)c1 587917731 RRDAEYURYPQMGO-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF C=C[C@@]1(C)C(Cl)=C[C@H]2C(=O)[C@@]1(N=C)c1cccc3c1[C@@H](C(=O)N3C)C2(C)C 2356774396 WLWKOTRIASYALY-IGPXYBRXSA-N 382.891 4.196 30 1 GIEF C=C(C)[C@H]1Cc2c(c(C)c3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2OC)O1 14593915 NKFTUEUJDUEFQR-MRXNPFEDSA-N 394.423 4.371 30 1 GIEF biogenic CO/N=C(/c1nnco1)c1ccccc1COc1ccc(Cl)cc1Cl 103183963 QPSICYPRHFRFAA-CJLVFECKSA-N 378.215 4.354 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(C)=O)[C@H]1C#Cc1ccccc1 169715390 HCRHGKQPRGMFIK-YADHBBJMSA-N 385.463 4.308 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255200898 BSNZFQANPMIOIU-SVHZFVDQSA-N 386.624 4.122 30 1 GIEF CCCc1c(O)ccc2c1O[C@@H](CCOc1ccc(C#N)cc1OC)CC2=O 587469605 OARUWBWVBAGNGY-HNNXBMFYSA-N 381.428 4.028 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1[N+](=O)[O-] 587878827 VQHJJSHEWHAHMF-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccc(Cl)cn2n1 587890491 JHIBBBSTYNTHQA-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF O=C(/C=C/c1ccccc1)O/N=C(\Cn1cncn1)c1ccc2ccccc2c1 1772600504 QKKWUVQWGXAGKQ-VSSOXJSQSA-N 382.423 4.092 30 1 GIEF CCCCCCCCSCCCCCCCCC(=O)NC[C@@H](O)CO 44117817 DYHDOJMVRXYRGL-LJQANCHMSA-N 375.619 4.280 30 1 GIEF COc1ccc(CC/C=C/C(=O)CCc2ccc(OC)c(OC)c2)cc1OC 49068622 CWEGONVWVHHOAF-SOFGYWHQSA-N 384.472 4.412 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1cnc(-c2ccc(Br)cc2)s1 82064350 HZHRYDTTXHEXGH-CQSZACIVSA-N 392.322 4.342 30 1 GIEF CC[C@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158771 AFCMTLJIBPHKCW-BBWFWOEESA-N 391.519 4.026 30 1 GIEF N#Cc1c(N[C@H]2CC[C@H](N)CC2)cc(Nc2ccccc2Cl)n2nccc12 299811012 KYEZUJVLOFIWDC-HDJSIYSDSA-N 380.883 4.285 30 1 GIEF N#Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587885635 QOQQBMDCQBDUGU-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccc(N)cc2)cc1 587905930 NGVULIKCOJRJFN-UHFFFAOYSA-N 390.870 4.261 30 1 GIEF COc1ccc(-c2csc(N/N=C3\CC(=O)c4ccccc43)n2)cc1OC 1772609929 IMUIAEACQNXGQG-PXLXIMEGSA-N 379.441 4.230 30 1 GIEF COC(=O)C1=CCC[C@@]2(C)O[C@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356522671 OQZOTIXASJTXOV-SIKLNZKXSA-N 376.493 4.279 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@](C)(O)[C@H]1Cc2c(c3ccccc3oc2=O)O1 2356674718 RKKVQLIIGOFPJB-ZYKOEDHHSA-N 398.499 4.291 30 1 GIEF CC[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)n(O)cc(-c2ccc(O)cc2)c1=O 2356778345 SLIPSEOUWVIWET-OAHLLOKOSA-N 395.455 4.451 30 1 GIEF C/C(O)=N\CCn1c(SCc2ccccc2Cl)nc2ccccc2c1=O 2971298 YOVJCYKUJNPUCD-UHFFFAOYSA-N 387.892 4.319 30 1 GIEF COc1cc(Br)c(-n2cc(C#N)c3c(C)cc(C)nc32)c(OC)c1 13794631 ZMXAHDWFFGRSOY-UHFFFAOYSA-N 386.249 4.294 30 1 GIEF CCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2/C1=[N+](/C)[O-] 28955939 AWXDDUOJJDJOJB-WJTDDFOZSA-N 393.483 4.368 30 1 GIEF Cc1ccc(N(C)C[C@@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc1 98085400 YZWBSRMFZDCQFG-ZAQQZEBGSA-N 397.540 4.288 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@@]21C 169354431 LKDYVUDIVKQQJE-TZGXILGRSA-N 376.518 4.072 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12 238765794 KSMMWIWWLQEPOL-SORDYVFFSA-N 376.493 4.110 30 1 GIEF C=C(C)COc1c(OC)cc2c3c1-c1cc4c(cc1C[C@H]3N(C)CC2)OCO4 473154838 MEYPIXRHCPLERC-QGZVFWFLSA-N 379.456 4.131 30 1 GIEF C#CCC1(c2nc3cc(C(=O)OC)cc(Br)c3[nH]2)CCCCC1 586877971 ZEZWVAWDNFLOSX-UHFFFAOYSA-N 375.266 4.337 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3cn(C4CC4)c4cc(F)c(F)cc4c3=O)[nH]c12 587171553 OKAMGRAOTJSAFZ-UHFFFAOYSA-N 397.772 4.078 30 1 GIEF O=Cc1cccc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879739 HJGPOINQRUYPKP-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 2356778432 VBCDEJGWWZREPH-WSTZPKSXSA-N 377.488 4.497 30 1 GIEF CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@H]2c1ccc(F)cc1Cl 45374979 IPVVJPVUCVWSKW-SFHVURJKSA-N 384.842 4.003 30 1 GIEF CN1[C@H]2CC[C@H]1CC(OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2 101151956 XUDSWTHYTNINGG-ROUUACIJSA-N 381.501 4.388 30 1 GIEF COc1c(O)ccc2c1[C@@H](CC=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 238750472 OWNAPCBEJATTHH-MRXNPFEDSA-N 377.396 4.030 30 1 GIEF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NNC(N)=S)cc1 299812435 OMLYGPJMLHLXOI-XRXFAXGQSA-N 392.572 4.295 30 1 GIEF COc1ccc([C@H](C#N)[C@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1 587418372 GZJRLSTYSMTMIN-VWKPWSFCSA-N 383.831 4.171 30 1 GIEF C=CCn1nc(C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587753783 BVEPHOGARQIKGF-MGNBDDOMSA-N 378.289 4.211 30 1 GIEF CC1=C[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(C)C)=CC1=O 587817849 BIAUSSXVKVZNLJ-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF COC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@]12C 2356374886 JARDBLDBNZWSCS-SDLPBTNASA-N 390.520 4.239 30 1 GIEF CCCCCCC[C@H](O)C=C[C@@H]1[C@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O 2356652079 NXMMZTNQIJBMBC-YOUFYPILSA-N 380.525 4.031 30 1 GIEF Nc1onc(C(F)(F)F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 36184774 HYKDZNJZJITYMJ-UHFFFAOYSA-N 394.193 4.255 30 1 GIEF C=C1C[C@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC/C(=N\O[C@@H]3CCNC3)C[C@H]12 49808180 IDCVUUDSLPAAML-RGTQFJFBSA-N 384.564 4.499 30 1 GIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 101938751 LNFYZPORBKQNED-ODUYVQIQSA-N 385.460 4.465 30 1 GIEF N#Cc1ccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)cc1 143212668 PKDOUSRPYACAFN-UHFFFAOYSA-N 397.438 4.116 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1cccc(C#N)c1)CC2=O 587469974 RHDWDOPSUFZDSK-QHCPKHFHSA-N 393.439 4.030 30 1 GIEF COc1ccccc1[C@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587735699 XGYPNNOYINCLAO-BLVKFPJESA-N 389.268 4.288 30 1 GIEF CNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881005 JCXOOBHNXJVBCF-UHFFFAOYSA-N 395.717 4.077 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C2CC2)cc1 587884968 SOAOXTGPDMACIJ-NRFANRHFSA-N 388.294 4.147 30 1 GIEF Cc1ccc(S(=O)(=O)Oc2ccc(/C=C/C(=O)c3ccc(O)cc3)cc2)cc1 29038198 AQOOVDIQLIRCAM-GIDUJCDVSA-N 394.448 4.364 30 1 GIEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CC[C@H](OC(=O)C=C(C)C)[C@]2(C)O[C@@H]12 2356604158 OUBHKYCABIAIDI-MYHSIESUSA-N 378.509 4.356 30 1 GIEF N#Cc1ccc(Nc2nccc(/C(=N\O)c3cccc(Br)c3)n2)cc1 49072769 QWUUFPLBMGBVKQ-ULJHMMPZSA-N 394.232 4.081 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)c(C#N)c(F)c2)N1 587718005 HGMLXAAJVGQVIA-CQLKUDPESA-N 381.195 4.362 30 1 GIEF COc1ccc(C#N)cc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587731549 IJWRBHYCZHDEQN-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF COc1ccccc1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566658 ACUAGIXFMRVLCD-NFBKMPQASA-N 387.391 4.172 30 1 GIEF N#Cc1ccc(Nc2nccc(OCc3ccccc3Br)n2)cc1 1772631887 HJYNPGUSASAHSS-UHFFFAOYSA-N 381.233 4.433 30 1 GIEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)/C=C/c4cccnc4)cc(C)c3CC[C@@H]12 1772633988 RNINCXOLPNSAAT-KHMGOCISSA-N 375.424 4.034 30 1 GIEF C[C@@](O)(c1cccc(Br)c1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310975 QMBQBYUIJYZSME-LJQANCHMSA-N 395.260 4.110 30 1 GIEF C[N+](C)(CC#CCOC1=NOCC1)Cc1ccc(/N=N/c2ccccc2)cc1 1857571715 LJSWALKNPBBARO-WCWDXBQESA-N 377.468 4.432 30 1 GIEF C#CCN1C(=O)C[N@]2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc21 1857624036 DRVAPCONZJRVLU-UUOWRZLLSA-N 391.685 4.010 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 103523048 WRGYWFMHUBQRCD-XIGQLOAZSA-N 376.250 4.430 30 1 GIEF CCO/N=C/C(=O)NCCCCCCCNc1ccnc2cc(Cl)ccc12 28362869 JKBAHPOKGTUSKX-MFKUBSTISA-N 390.915 4.389 30 1 GIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](OC)[C@](C)(O)C[C@@H]2[C@H]2O[C@]12C 2356717082 GODAEQZGMJZPEP-JOKXXXRVSA-N 388.548 4.240 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1Cl 40953898 BWUBPISBTSAYRL-XYZCENFISA-N 380.271 4.380 30 1 GIEF COc1cc(-c2c(C)cccc2C)ccc1[C@H](C)C#Cc1c(C)nc(N)nc1N 140074978 YFKWCAHJYXKVLT-CQSZACIVSA-N 386.499 4.397 30 1 GIEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C 606573657 PSJMYDLEWUWIAN-BVLINZFKSA-N 390.907 4.362 30 1 GIEF biogenic O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC(F)F 587892613 VUUYNIAOEUYWDF-UHFFFAOYSA-N 384.209 4.305 30 1 GIEF CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(C#N)cc(Cl)c3[nH]2)cs1 587014779 YWWAPZFWLKRMGG-UHFFFAOYSA-N 389.868 4.236 30 1 GIEF Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587893427 SPMNOFVHXOFPBO-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF C#CCN(C)Cc1cc2cc(OCc3ccc(OC)c4ncccc34)ccc2n1C 1857576850 ZESDLQMSTGSAKY-UHFFFAOYSA-N 399.494 4.379 30 1 GIEF OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(Cl)c4)n3n2)c1 82082819 ZUUAGYBMIWESRT-UHFFFAOYSA-N 392.846 4.014 30 1 GIEF CC1(C)O[C@@]23CC[C@@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1 85543213 FFYDLCAMURRTDH-NSDWJGMTSA-N 379.544 4.202 30 1 GIEF biogenic,in-vitro CCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O 100973045 KAGVTWFRBPIJGZ-PKOBYXMFSA-N 386.529 4.142 30 1 GIEF COc1cc(/C=C/C(O)=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O 101127126 JDBXYMVHVFTCRW-BOXODEGISA-N 394.423 4.387 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)C)c(C#N)c2)N1 587752711 FIONEHNXQLPLAI-WLRWDXFRSA-N 388.284 4.149 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587824099 UDMZGQITHLITAL-WLRWDXFRSA-N 378.285 4.429 30 1 GIEF Cc1ccc(NC(=O)CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)cc1C 1911586323 RHRIJNAIPDWNNZ-RWEWTDSWSA-N 383.451 4.410 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)[C@@H]2CO1 2356383284 HYXUISFNSHWNBX-VVUGWJFESA-N 392.879 4.032 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@](C)(OC(C)=O)CCC=C(C)CCC[C@@H]3C 2356480186 SIDORMWRZIUUDO-PSWNVJQFSA-N 376.493 4.110 30 1 GIEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CC[C@@]1(O)Oc2cccc(C)c2C1=O 2356638215 VVBKGKVVVDCESM-NTKDMRAZSA-N 398.499 4.218 30 1 GIEF N#Cc1c(-c2ccccc2I)[nH]c2cccc([N+](=O)[O-])c12 587645649 GFDPRZMXPBQTES-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF CSc1ccc(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896149 IBSKEHQCDINCLH-UHFFFAOYSA-N 389.307 4.297 30 1 GIEF C[C@@]1(C#N)CCc2cc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)ccc21 1857595093 PHEPOBHNYKDJCT-VWLOTQADSA-N 394.478 4.011 30 1 GIEF C[C@H](C=O)CC[C@@H](N)CC[C@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1 2356367204 YCPINLMROONOTL-IRFCIJBXSA-N 389.536 4.475 30 1 GIEF COc1ccc(S(=O)(=O)n2ccc3cccc(-c4ccc(C#N)cc4)c32)cc1 114320310 LJAWKWLTISFFBK-UHFFFAOYSA-N 388.448 4.426 30 1 GIEF C=CCNC(=O)[C@@](C)(c1ccccc1)N(C(=O)c1cccnc1)C1CCCCC1 28953266 PZJVMSBYDJLMDY-XMMPIXPASA-N 391.515 4.074 30 1 GIEF CCCCCCCCCCCCC#Cc1cn([C@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O 95574373 MIGMCVCWUIUFDA-SFTDATJTSA-N 386.536 4.061 30 1 GIEF N#Cc1cc2nc(C3(c4ccc(O)cc4)CCOCC3)[nH]c2cc1C(F)(F)F 586913061 LKAVRGYPQNCCQG-UHFFFAOYSA-N 387.361 4.255 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccccc1Br)CC2=O 587456307 MVLLBVOXPUSKBL-LJQANCHMSA-N 389.245 4.167 30 1 GIEF N#Cc1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1 13443484 PNUJVCPETLATLT-UHFFFAOYSA-N 394.494 4.164 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(OC)cccc12 1857562913 BQBUKHJNBHVKSH-GHTZIAJQSA-N 397.858 4.114 30 1 GIEF CNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 581092 PTKBIPLHULVOSG-UHFFFAOYSA-N 385.258 4.426 30 1 GIEF COc1cc(-c2c(C)cccc2C)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 40860441 XZXVRKHUCSXVBM-AWEZNQCLSA-N 386.499 4.397 30 1 GIEF in-vivo CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)[C@H](C=O)[C@H]4O 84690108 LOMDHZQQPZAHHB-FDSZRRAQSA-N 376.537 4.138 30 1 GIEF CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906654 MBGFMFMKKHZSFC-GFZAGDHASA-N 397.858 4.000 30 1 GIEF N#Cc1ccc(OCCCN2CCC([C@@](O)(c3ccccc3)C3CC3)CC2)cc1 103256732 SZRJACHFBPNVHW-RUZDIDTESA-N 390.527 4.337 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)OC(CO)CO 139914920 VEDMLVJKGIUJRR-NTAYXSHBSA-N 378.553 4.408 30 1 GIEF C=C1CC(=O)/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12 142731116 SWDXYFIXGCHEQG-CIRNBASBSA-N 390.520 4.357 30 1 GIEF Cc1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)no1 146471905 AWDVCHUEOUFQEL-UHFFFAOYSA-N 376.416 4.218 30 1 GIEF C/C=C/C=C/C(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)CC/C=C/C 238759555 ARDVREJTYZXHCH-NIBOASBDSA-N 398.499 4.231 30 1 GIEF CCCCCCCC(=O)OCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)N=C(N1)N32 1772576532 DVMMNDAHFKDNPC-FUMNGEBKSA-N 377.573 4.404 30 1 GIEF N#CCc1ccc(N=c2[nH]c3ccccc3[nH]c2=Nc2ccc(CC#N)cc2)cc1 1857555390 OMFBKFCLYNSCHL-UHFFFAOYSA-N 390.450 4.093 30 1 GIEF CC=Cc1cc2c(cn1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@H]1C2 2356378569 OYPJBWUSPIIITL-KKLQWCBXSA-N 383.488 4.331 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1[C@@H](O)NC(=C)[C@@H]1O 2356696922 ZSSGNSMUVLNPGE-JTHBVZDNSA-N 378.516 4.320 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(/C)CC[C@@H]2OC(C)=O 238780826 LWIKHSRMXAERNW-IHDANQGFSA-N 390.520 4.404 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cccnc2)nc1 587887438 NOZKDQACXGTXMZ-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc(Br)cnc2[nH]1 587228783 YCSFLKCYRZUBNF-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF COc1cc2c3c(c1)O[C@@](C)([C@@H](C#N)c1cccc(Br)c1)[C@@H](C2)C3=O 587420059 WAGJIHRMDRPUGQ-TWOQFEAHSA-N 398.256 4.271 30 1 GIEF CC[C@H](C)C[C@H](C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356566453 HPXFIIBNZHDRNG-JJXSEGSLSA-N 380.481 4.203 30 1 GIEF CC(C)C[C@H](C(=O)NCC#N)c1cnc(-c2ccc(Br)cc2)s1 82064348 HZHRYDTTXHEXGH-AWEZNQCLSA-N 392.322 4.342 30 1 GIEF C[Si](C)(C[C@](C#N)(Cn1cncn1)c1ccc(Cl)cc1)c1ccccc1 195871956 BYKMANOLJQRBLW-FQEVSTJZSA-N 380.955 4.009 30 1 GIEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2c1csc(N)n1 254017796 OLFQKPLZTHOKAV-WYEFTXRFSA-N 386.561 4.312 30 3 GIEF COc1cc(C#Cc2cc(Cl)ccc2OC)ccc1I 587918037 YPDUHYIBQVVZRL-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF O=N[C@@H]1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884706 QSMMZBOSTWXDLF-LJQANCHMSA-N 387.266 4.458 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1Cl 587878919 YSROPRFNXVOWPV-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)cc(C#N)cc2F)N1 587719588 LHVGQBOGLRBVQR-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF COC(=O)[C@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@H]1c1ccccc1 101634213 QLARXXXTUCUSPQ-JTHBVZDNSA-N 377.484 4.029 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(COC(=O)/C=C/c4ccccc4)[C@H]3C[C@H]12 238768376 KBEBDLGENWRHCO-SARALJQHSA-N 378.468 4.477 30 1 GIEF Cc1cc(C)cc([C@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587816298 WBEDJPAIXWXBAA-YJYMSZOUSA-N 376.269 4.182 30 1 GIEF N#Cc1cc(O)cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)c1 587190442 JEPQOJKFYHPCMG-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc2ccccc12 587880679 XJOLUQLPWULAHS-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(F)ccc1I 587917761 SFALYHJDOXFBLW-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF O=C1C[C@H](c2ccccc2)c2c(O)cc(O)c(C(=O)/C=C/c3ccccc3)c2O1 13397190 XNMQCWKDPWDEMC-FMQWLBJXSA-N 386.403 4.435 30 1 GIEF CCCCOC(=O)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943949 FGFRCYMWXMAKFR-SFHVURJKSA-N 380.366 4.096 30 1 GIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169721884 NSWJKQKDIIKVPE-RVZJWNSFSA-N 393.424 4.288 30 1 GIEF CC(C)(Cc1csc2ccccc12)NC[C@@H](O)COc1ccccc1C#N 28135165 ASDMJRBFLBNVOI-GOSISDBHSA-N 380.513 4.124 30 1 GIEF O=C(CCCCCCCn1cc(-c2cccc(-c3ccccc3)c2)nn1)NO 45352662 XATISYRBEJVNLE-UHFFFAOYSA-N 378.476 4.458 30 1 GIEF COc1cccc2c1[C@@H](C1C(=O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 40403555 MAXKKONSOWHVSP-QFIPXVFZSA-N 396.483 4.389 30 1 GIEF C=CC[C@@H]1C=C[C@H](ON=C[C@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 299813983 AJOILXIULYOGMB-VTSJOCERSA-N 387.520 4.127 30 1 GIEF O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(Cl)c2[nH]1 587087157 MKJCADXHHVWHEG-UHFFFAOYSA-N 396.621 4.299 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2noc([C@@H]3CCCN3)n2)c1 587905375 SHIFZDWCXSZHOK-SFHVURJKSA-N 379.847 4.223 30 1 GIEF Cc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CC#N 587748660 AXAIWJBCCYENNN-XTZNXHDOSA-N 376.273 4.154 30 1 GIEF CCOC(=O)[C@@H](/N=C(\O)c1ccccc1)c1c(C)nn(-c2ccccc2)c1C 12936477 MUMGXHUZSKQBSS-FQEVSTJZSA-N 377.444 4.098 30 1 GIEF CCCC[C@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1 169305418 YHEIJTMOCCIKQN-VWLOTQADSA-N 391.511 4.252 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27428067 QIBVNQVSBBLQKG-ORLBTTHQSA-N 396.527 4.388 30 1 GIEF COc1ccc(C(F)(F)F)cc1NC(=O)C(F)(C(F)(F)F)C(F)(F)F 68575016 NXEBHBNKXSRALL-UHFFFAOYSA-N 387.173 4.485 30 1 GIEF biogenic Fc1c(F)c(F)c2[nH]c(Cn3nc(C(F)(F)F)cc3C3CC3)nc2c1F 587118859 QIHRGNRCJUNGRI-UHFFFAOYSA-N 378.251 4.260 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(-c2ccccc2)on1 587890580 MXYIIFHJIUUCCQ-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCCN1CCCC1 587901098 VOPLFOTXLAVQGE-UHFFFAOYSA-N 383.875 4.036 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cncc(C(=O)NCc2ccccc2)c1 587908030 KLHOLDRIKUTEHI-UHFFFAOYSA-N 376.843 4.073 30 1 GIEF C[C@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356625200 DJVAMCYXFUWMLS-PYCCHIPPSA-N 386.532 4.382 30 1 GIEF C[N+]1(CCO)[C@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 101505060 HWQNEOLBBSKQSE-OBEJDGEISA-N 375.536 4.266 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@@H](C)c1cccc(C)c1)c1nccn1C 103191142 OJQRJDZRYSTYNR-GFLSDZFISA-N 376.460 4.239 30 1 GIEF C=C1CCC=C(C)CC[C@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 2356475791 QAAVINGBTKKGMU-RTWAWAEBSA-N 390.520 4.285 30 1 GIEF CC1=C([C@H](C)c2cccc(Oc3ccccc3)c2)O[C@H]2/C(=N/O)CCN2C1=O 38267678 FCRGQYVKIZANDE-LXHJXWGUSA-N 378.428 4.275 30 1 GIEF CCCCCC/C=C1\C[C@@](CO)(COC(=O)CCCc2ccccc2)OC1=O 34800519 KBLCHVJEKRYHIB-POEBIKTISA-N 388.504 4.127 30 1 GIEF C=C1C(=O)O[C@H](CCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O 238741864 UJAPYEXSFLHVPF-MOPGFXCFSA-N 382.497 4.413 30 1 GIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)c2ccccc2)[C@H]1CO 95871902 AIZPYVCQNKGCLX-SGNDLWITSA-N 382.463 4.155 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1C(=O)NCc1ccco1 587917043 YCKPMPSUTOJBNB-UHFFFAOYSA-N 383.806 4.411 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587824098 UDMZGQITHLITAL-NSPYISDASA-N 378.285 4.429 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(C#N)c1F 587892848 FQHJYPFPEQCNKH-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(F)(F)C(F)(F)F 587893089 TVMBWWYNQXRRGB-UHFFFAOYSA-N 386.147 4.409 30 1 GIEF CCCOc1ccc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)c(Cl)c1 12339921 SJFAMXTYWMERNM-GFCCVEGCSA-N 378.881 4.254 30 1 GIEF CC[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 29391964 NIECKCGTAOLGLB-QEEYODRMSA-N 381.863 4.386 30 1 GIEF C=C1CC[C@H]2[C@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CCC(C)=CCO 2356460916 ONPOWLBCRWGGSD-FQVVGKCUSA-N 392.536 4.199 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](C(=O)OCC)C(C)=CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356803661 XHZJXBNXKDBTKH-WNPAHNIUSA-N 388.504 4.278 30 1 GIEF CCOC(=O)C1=C(c2ccc(C#N)cc2)NC(C)=C(C(=O)SCC)[C@H]1CC 40892026 LOWSMZCLGKQQGM-MRXNPFEDSA-N 384.501 4.016 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ccnc(Cl)c12 587888351 GTFGMGSXSHOCRL-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)cn2c(Br)cnc12 587912476 PISRGEHBEVOTNN-UHFFFAOYSA-N 386.636 4.030 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314 169361319 NKAVNSUWKMRUEF-OQWFTQATSA-N 397.559 4.232 30 1 GIEF COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C 40863631 NUZPENCTXJLJCY-CQSZACIVSA-N 386.499 4.397 30 1 GIEF CCCCc1nc(Cl)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)n1C 72111453 KKPFLTQWAXYLKC-MDZDMXLPSA-N 392.883 4.338 30 1 GIEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cc(OC)ccc21 169334448 VPYDOPVXCSXLMF-ZBKNUEDVSA-N 379.412 4.477 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587776873 YSUSYDHCMBPVHK-XEKQOVJPSA-N 388.284 4.311 30 1 GIEF CCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1 1857575363 JYJLPOFKJQJRBK-UHFFFAOYSA-N 389.569 4.203 30 1 GIEF CN(N/C=C1/C=CC(=O)C(O)=C1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 15974370 MPJHUVQPGKFIOE-MSUUIHNZSA-N 396.450 4.216 30 3 GIEF C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(c2ccc(F)cc2)=NO1 28710518 UWDFDIHSRMYWPJ-SFHVURJKSA-N 391.324 4.238 30 1 GIEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1cccc(Cl)c1 40392689 DMFXETCZYXGKMG-IBGZPJMESA-N 378.877 4.450 30 1 GIEF N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@H](c2cccs2)C(F)(F)F)CC1 82065759 KLKVHHZVAHWFBY-GOEBONIOSA-N 399.482 4.452 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1ccccc1OC 103203031 VHKPUROPLTVANG-ALQWRRBXSA-N 384.472 4.165 30 1 GIEF CC(=O)OC/C=C1/CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 136771320 NLUGGDMYWGAERB-DUVBYBBZSA-N 386.532 4.225 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@@H](C(C)=O)[C@@H]1C#Cc1ccccc1 169715388 HCRHGKQPRGMFIK-VXKWHMMOSA-N 385.463 4.308 30 1 GIEF C=CC[C@@H]1C(=O)C[C@@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105956 CHARUMCCRNJXLD-NVXWUHKLSA-N 397.430 4.335 30 1 GIEF N#CCC[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339377 PVLYGLMHTVSOOD-GMAHTHKFSA-N 388.398 4.484 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C(=O)c2cc(CC#N)ccc21 587386617 KWIFITAISBMZFC-RUZDIDTESA-N 394.430 4.097 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)ccc(C#N)c2F)N1 587719384 LEIAWAPVZYIMOC-CQLKUDPESA-N 381.195 4.362 30 1 GIEF CC1=C[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(C)C)=CC1=O 587817853 BIAUSSXVKVZNLJ-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF CSc1nc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587847517 UICQIELBGJWDDK-JDNHERCYSA-N 392.297 4.200 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)nc1Cl 587881635 UVRKXBBXJSIYIW-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF N#Cc1ccc(-c2cc(OCC3CCNCC3)cnc2-c2ccc(F)nc2)cc1 653707381 AHBRDXJNCCSGNO-UHFFFAOYSA-N 388.446 4.200 30 1 GIEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccc(O)cc1 1857543856 IGYXUTLLRPXPCF-RGVLZGJSSA-N 393.497 4.254 30 1 GIEF N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1 1893305 BPSWBRVXRVOQSP-UHFFFAOYSA-N 383.499 4.056 30 1 GIEF O=C1Nc2c(ncn2Cc2ccccc2)[C@H](C#CC2CC2)N1Cc1ccccc1 27650904 RPHUYLUIWJLRIP-NRFANRHFSA-N 382.467 4.434 30 1 GIEF CC[C@@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O 95578202 LSIBWRLXUWMYEY-QZXJWJGPSA-N 397.500 4.365 30 1 GIEF COc1cccc(/C=C/C(=O)/C=C(O)/C=C/c2cccc(OC)c2OC)c1OC 103038971 KPEFKPXPCHCNDL-OCPBWFIYSA-N 396.439 4.459 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/C)c1ccc(C(F)(F)F)cc1 103192856 VVVRJMOYSCZHAI-GQMTYKABSA-N 394.393 4.080 30 1 GIEF C#CC1=C(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)S[C@H]2CCC[C@H]12 169701144 WXZVSCHIBMSMDR-MSOLQXFVSA-N 399.903 4.063 30 1 GIEF Cc1cc([N+](=O)[O-])cc2c1N[C@H](c1nc3cc(C#N)c(C#N)cc3[nH]1)[C@H]1CC=C[C@H]21 587277589 YWWIBJJJPKYWBL-QYWGDWMGSA-N 396.410 4.349 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1cccnc1Oc1ccc(C#N)cc1)[C@@H](C2)C3=O 587435205 DNSYSEWKJMMWHW-PGRDOPGGSA-N 384.391 4.243 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1[C@H]1C[C@@H]1CN2 587887847 BPWPCHUXMFYRRX-WBVHZDCISA-N 385.294 4.233 30 1 GIEF CCOC(=O)[C@H](NC(C)C)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906234 VRTBHSUTWYBYOT-OAQYLSRUSA-N 385.891 4.351 30 1 GIEF COc1ccc(Cl)cc1C#Cc1nccc(CNC(=O)OC(C)(C)C)c1F 587916706 ORGJAPLMYOGMIY-UHFFFAOYSA-N 390.842 4.307 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(CC(N)=O)sc1-c1ccc(N)cc1 587919050 QIQUJBPCVMLFDG-UHFFFAOYSA-N 396.899 4.087 30 1 GIEF Cn1cnc2cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cnc21 963196602 XPQHQSQXMNVCOL-DHIUTWEWSA-N 379.467 4.181 30 1 GIEF CO[C@@H]1C[C@@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC[C@H](C)C(=O)O)C1=O 2356557696 XWHPUGPMFIXLGT-QXAKKESOSA-N 394.508 4.101 30 1 GIEF O=C1NC(=O)[C@H](Cc2ccc(C(=O)/C=C/c3nc4ccccc4s3)cc2)S1 29546486 FTRVJSRVXFNUDB-FVNWOWOISA-N 394.477 4.087 30 1 GIEF N#C[C@H](c1cccnc1)c1cnn(Cc2cccc3ccccc23)c(=O)c1Cl 73333503 SLNIEJVJQZKSLB-LJQANCHMSA-N 386.842 4.149 30 1 GIEF COc1ccc(-c2ccc(Cc3ccc4c(c3)CC(=O)N(O)C4=O)cc2)cc1F 299865803 UOKHEOBABIBETG-UHFFFAOYSA-N 391.398 4.006 30 1 GIEF COc1ccc(Cl)cc1C#CCc1cc(Br)c2c(c1)OCO2 587898991 WIUJIDJFKIQETI-UHFFFAOYSA-N 379.637 4.434 30 1 GIEF CCCc1c(O)ccc2c1O[C@@]([C@@H](CCC#N)C(=O)OC)(C(C)(C)C)CC2=O 587466698 BACYHHVZDNWCEW-AOMKIAJQSA-N 387.476 4.188 30 1 GIEF Nc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587886687 VMULTNGCBYXXHX-UHFFFAOYSA-N 383.278 4.439 30 1 GIEF O=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1c2sc2ccccc12 1772645807 NQFYSUXBNJWADI-UHFFFAOYSA-N 377.387 4.129 30 1 GIEF N#Cc1c(-c2ccccc2)c(CN2CCCCC2)c(=O)n2c1[nH]c1ccccc12 1654912 SCKRKOIKKSEPRH-UHFFFAOYSA-N 382.467 4.305 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@@H](O)c3cccc(C(F)(F)F)c3)n2)c1 45189964 GDYOLOLGNVMWJJ-QGZVFWFLSA-N 399.376 4.256 30 1 GIEF COc1cccc(CN2[C@@H]3CNC[C@H]2[C@H]3c2ccc(-c3cccc(C#N)c3)cc2)c1 100101594 SFLZTPZYJPWADJ-GPOLMCQNSA-N 395.506 4.174 30 1 GIEF C[C@@H](Cc1ccc(C#Cc2ccc(Oc3cncnc3)cc2)cc1)NC(=O)C1CC1 169706470 LDGPZMCOTFHGMN-SFHVURJKSA-N 397.478 4.126 30 1 GIEF [N-]=[N+]=Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587883052 UEJIRFYTRCRJKK-UHFFFAOYSA-N 375.215 4.351 30 1 GIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CC#N)c1ccc2c(c1)CCCC2 963641738 XNTBBNWRKBQEGE-VOIUYBSRSA-N 376.500 4.274 30 1 GIEF COC(=O)C=C(C)C[C@H](OC(C)=O)[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 2356497180 DFFCAAPJUPLECN-WTDFLBKGSA-N 390.520 4.405 30 1 GIEF N#C[C@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417901 PKZXDMBNMLLEDH-GOSISDBHSA-N 386.842 4.149 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)C/C4=N/O 84460122 VWFKUHYAMBBNFI-BYFJIXHHSA-N 391.508 4.088 30 1 GIEF CC(C)=CC[C@@]12OC(C)(C)[C@H]3C[C@H](C=C4C(=O)C=C(c5ccccc5)O[C@]431)C2=O 101462865 SYBRFNJWSYEIKU-SYUMXFIHSA-N 390.479 4.415 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCCO2 104007204 SWLCWWLZXNWNIS-QWODIWHTSA-N 397.471 4.465 30 1 GIEF CCn1nc(-c2ccc(C#N)cc2F)c2c3cc(OC)c(OC)cc3ncc21 169704830 ABANOPSXYIRGHW-UHFFFAOYSA-N 376.391 4.299 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O 587191068 NHXUEUJGTORYGO-CYBMUJFWSA-N 393.402 4.350 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CC(=O)C=C2Cl 587708707 ZIKCEEFFSPSQJG-ZETCQYMHSA-N 391.067 4.146 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1ccno1 587879129 KIWYUQYXXNDMHD-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF N#Cc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1 587888043 GVPAEQXDVPNCSP-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(F)cc2c1 587895669 JEPNMFCSIDVJQV-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CCOC(=O)c1cc(-c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)nn1C 587906466 GVOXJCBUBOPVDX-UHFFFAOYSA-N 394.858 4.326 30 1 GIEF C=CCOc1ccc(OCC=C)n1-c1cccc(Br)c1[N+](=O)[O-] 587936484 JRIHROIZUTUPKB-UHFFFAOYSA-N 379.210 4.278 30 1 GIEF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)ccc3OC[C@@H]1C#N)N(C)[C@@H](C)C2 962626775 NBITZWHBUUVFOC-LIEFOEBCSA-N 398.890 4.009 30 1 GIEF COc1cc([C@@H]2c3ccsc3CCN2Cc2ccco2)ccc1OCC#N 962711621 MHPAHAMMBXPJJI-OAQYLSRUSA-N 380.469 4.400 30 1 GIEF CC(=O)C1=CC[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccc(Cl)cc2)C1 95568423 UFPDXEWMXDIYJZ-FQEVSTJZSA-N 389.904 4.300 30 3 GIEF C=C(C)C=CCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356413240 TWFNLAIVDCJHFZ-LJQANCHMSA-N 396.439 4.194 30 1 GIEF C[C@H](C=O)CC[C@H](N)CC[C@@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1 2356367207 YCPINLMROONOTL-ZVDOUQERSA-N 389.536 4.475 30 1 GIEF CCCCOc1ccc(/C(C)=N/OCc2ccccc2[C@H](OC)C(=O)NC)cc1 103192869 ZVQBZYFJDAFSST-ALAMRGAJSA-N 398.503 4.240 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C 2356634325 CCQQLNBOUQGCJN-DOSYZEEDSA-N 378.509 4.356 30 1 GIEF CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)O 2356699649 CSDAKHXEYAPDJI-NHCUHLMSSA-N 391.552 4.470 30 1 GIEF CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)cn1 73298473 FLZCQJTYQLNSBX-UHFFFAOYSA-N 381.823 4.160 30 1 GIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2Cl)ccc1O 140220674 BYJICOVHMQYMSV-SXFWLWNESA-N 399.874 4.375 30 1 GIEF C=CC[C@@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105959 CHARUMCCRNJXLD-WBVHZDCISA-N 397.430 4.335 30 1 GIEF CCOc1ccc([C@@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587730635 HBONLNCTYOVAHT-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncc(Cl)n12 587891242 UUVOABWUZZDSGS-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(=NCCCN(C)C)sc2c1 587920559 JKCXWALUBONXIH-UHFFFAOYSA-N 399.947 4.144 30 1 GIEF COc1cc2c3c(c1)O[C@@](C#CC(=O)c1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587445683 MMBIUESPTUUMEJ-LVXARBLLSA-N 394.426 4.224 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC(C)C)cc2Cl)s1 12339919 ITUWNNHYYVXZSI-ZDUSSCGKSA-N 392.908 4.500 30 1 GIEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2c1csc(=N)[nH]1 1857622565 OLFQKPLZTHOKAV-UJAJAMDOSA-N 386.561 4.142 30 1 GIEF CCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740806 VHASUGKRGGQEIQ-GOSISDBHSA-N 386.444 4.252 30 1 GIEF CCOC(=O)C1=C(C)N/C(=C/c2ccc(-c3ccccc3C(F)(F)F)o2)C1=O 95586617 BGZJAFRUMGNEAX-XNTDXEJSSA-N 391.345 4.316 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc2c(c1)OCO2 103640080 NOSDBNRQKBICEG-BAYXNVEISA-N 389.407 4.387 30 1 GIEF CC(C)=CC[C@H]1C(=O)C(C(=O)CCC(C)C)=C(O)[C@@](O)(CC=C(C)C)C1=O 100772831 RWECBKPOUYVUPL-KSFYIVLOSA-N 376.493 4.016 30 1 GIEF endogenous,in-man CC(=O)OC[C@@H]1C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@]2(C)[C@]12CO2 2356528778 HRDYCTWTALCFJU-HFQQBTNDSA-N 378.509 4.049 30 1 GIEF C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@@]1(N=C)c1cccc3c1[C@@H](C(=O)N3C)C2(C)C 2356774398 WLWKOTRIASYALY-TWNWIDSVSA-N 382.891 4.196 30 1 GIEF C#CCSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Cl)cc2s1 73197613 RASWNBYQBOTPTJ-UHFFFAOYSA-N 379.894 4.111 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC[C@H](OC(C)=O)[C@H]2C(=O)[C@@H]1OC(=O)/C(C)=C\C 238766727 QGZZRVPGESJJMW-AZLYYREWSA-N 376.493 4.014 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@]4(C)CC[C@H]3[C@]21C 254043403 LKDYVUDIVKQQJE-WHHPXKAQSA-N 376.518 4.072 30 3 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(F)c(C#N)c2)N1 587719346 PSVYKQREGXRTQT-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H](C2CCCCC2)ON1 587891204 SMODBJHQJFRRIJ-LJQANCHMSA-N 393.314 4.023 30 1 GIEF CC1(C)NCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587883995 BBAPRZSZQCCVDG-UHFFFAOYSA-N 387.310 4.042 30 1 GIEF Cc1sc2c(c1C)CCN[C@]2(CC#N)C1CCN(C(=O)OC(C)(C)C)CC1 963004175 BFBUVBMWCJAFII-OAQYLSRUSA-N 389.565 4.267 30 1 GIEF C/C(=C\C[C@@]1(O)Oc2cccc(C)c2C1=O)CC/C=C(\C)C(=O)/C=C/C(C)(C)O 14492211 GVTHSGZHUOJHBB-AILNDPHBSA-N 398.499 4.218 30 1 GIEF N/C(=N\c1ccc2nc(NCCc3ccccn3)sc2c1)c1cccs1 28818922 DRFCDCAVGGNYKO-UHFFFAOYSA-N 379.514 4.444 30 1 GIEF C=C(CCCC(C)=O)[C@H]1[C@H](OC(C)=O)O[C@H]2OC(=O)C[C@H]1C2=CCC=C(C)C 2356794797 ICVQAEATHLDGPT-BDKRGJGYSA-N 390.476 4.009 30 1 GIEF C[C@@H]1CC(=O)C=C(Nc2ccc([C@@]3(C)NCCc4c(C(=O)O)cccc43)cc2)C1 963121796 LSNYPSAESDIZOL-IZHWHUGBSA-N 390.483 4.089 30 1 GIEF CCCCn1c(O)c2n(c1=O)[C@@H](c1ccc(C#N)cc1)c1[nH]c3ccccc3c1C2 169717794 JKKJLLADWLWJAG-QFIPXVFZSA-N 398.466 4.050 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)CC1=O 2356663849 XZRIAJAPOCCPDH-RBVMOCNTSA-N 398.499 4.040 30 1 GIEF C=CCc1cc(OC)c(O[C@H](C)C(=O)c2ccc(OC)c(OC)c2)c(OC)c1 40874239 LERPDWSXPKAVPB-CQSZACIVSA-N 386.444 4.100 30 1 GIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 299864230 QWYMFVDBTGRUMR-CSKARUKUSA-N 383.400 4.419 30 1 GIEF N#CC[C@]1(c2cncc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587494863 AIEZFWURAMNISW-HXUWFJFHSA-N 397.272 4.497 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C 587903069 VWOYJOHMSLRZLA-UHFFFAOYSA-N 381.819 4.459 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(N)c(C)cc(Br)c1[N+](=O)[O-] 587900784 VNAULLRKGRQXSH-UHFFFAOYSA-N 395.640 4.310 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnoc2)cc1 587883252 COJIYAQZJBSPQK-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OC(C)C)cc2Cl)s1 12339915 YFLQCLAZJHGEMH-GFCCVEGCSA-N 378.881 4.252 30 1 GIEF C#CCCC(=O)Nc1ccc2c(Cl)c(OCCc3ccccc3)oc(=O)c2c1 84733852 KHRWVROQKBMRQY-UHFFFAOYSA-N 395.842 4.420 30 1 GIEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]3N4)cc2)cc1 100107474 RCPMJKRXHVWLMI-BKFWDETESA-N 385.511 4.072 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)c(Cl)c1 103192978 ZYXKYRQALSSCNA-KCDOPAPYSA-N 395.286 4.368 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O 169301636 WMGWWFHPPNGBBT-VOXJTFLSSA-N 376.493 4.014 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/C(=O)OC[C@H](O)CO 205527401 RQBXWYHQAREDEF-HGFXQBBBSA-N 378.553 4.408 30 1 GIEF C=CCOc1cc(Cl)c([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587422103 PFMHGHIDDHBKCM-SZNDQCEHSA-N 386.831 4.411 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587735390 WDPUKCIOLORGTK-WYRIXSBYSA-N 389.268 4.266 30 1 GIEF CSc1ccc([C@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587844124 KLLHNCHHIIACNR-VOJFVSQTSA-N 394.309 4.287 30 1 GIEF COC1=C[C@@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@H]1CCSC1 962716942 UFYUKRXVLNHXTN-WNSKOXEYSA-N 395.499 4.160 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356713212 BSNZFQANPMIOIU-WERPUHRYSA-N 386.624 4.122 30 1 GIEF Fc1cccc2c1CC[C@H](Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 40917191 ILOHYGVRCSMWDG-WZGVVIIOSA-N 384.842 4.254 30 1 GIEF O=C1Nc2cc(Cl)c(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O 64446983 AYHJVVLHGMEXMJ-WQGZHNTLSA-N 390.624 4.070 30 1 GIEF Cc1ccc(CNC(=O)CCCNc2nc(-c3cccc(C#N)c3)cs2)cc1 82195716 UUCSKGQYJBNKRN-UHFFFAOYSA-N 390.512 4.499 30 1 GIEF C=CC[C@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 169728006 QPOYSYKHNGGRMM-IFMALSPDSA-N 381.451 4.362 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 238756118 MAEVXWFGXDQDNK-JMRJTXQXSA-N 390.520 4.095 30 1 GIEF C=C1C(=O)C(O)=C[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 238770033 QWEGKXKQWKJSPR-GJJPQWRWSA-N 392.492 4.059 30 1 GIEF N#Cc1nc(Cl)cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090563 YOQDRVCIBWUWJQ-UHFFFAOYSA-N 396.600 4.408 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(N4CCCCC4)cc1)[C@@H](C2)C3=O 587444830 QPBAKVLQCVQBTL-RDPSFJRHSA-N 388.467 4.242 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)c(C#N)c(F)c2)N1 587716021 DANWCQCZTCSVOB-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC3=CC(=O)CC[C@@]32C)N1 587819963 XNUWCADRKMZSKC-VMKIBOBSSA-N 378.285 4.407 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1[C@H](O)NC(=C)[C@@H]1O 2356696921 ZSSGNSMUVLNPGE-GMAHTHKFSA-N 378.516 4.320 30 1 GIEF C=C(C)C=CCC(=O)O[C@@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356413239 TWFNLAIVDCJHFZ-IBGZPJMESA-N 396.439 4.194 30 1 GIEF CC[C@@H](C)C=C(C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 2356628782 FBVTWLBYMYCVOT-RKFFSXRUSA-N 384.428 4.153 30 1 GIEF COC(=O)C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C 2356805268 ZQXYSKAJRACZSG-LUBRKFGZSA-N 398.543 4.247 30 1 GIEF CC1(C)[C@H]2CC[C@]1(C)/C(=C(\Br)I)C(=O)C2 33493158 VAHZRVBELPSBEY-WROYEUSPSA-N 383.067 4.443 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1ccnc(Oc2cccc(F)c2)c1 72184815 BQOPJKPSLCEFPG-UHFFFAOYSA-N 381.407 4.337 30 1 GIEF CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Cl)c1 40568149 IQBQBXMCAFMPMR-HUUCEWRRSA-N 394.254 4.354 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](COc2ccc(C#N)cc2)N1 587731659 JBEQCRGFVTZBTM-MEDUHNTESA-N 375.241 4.114 30 1 GIEF N#Cc1ccc2c(C(=O)c3cc(I)ccc3F)coc2c1 587277933 IFQVCIYWRDNTHX-UHFFFAOYSA-N 391.139 4.279 30 1 GIEF C=CCc1cccc2nc([C@H](C)n3ncc(I)c3C)[nH]c12 587182619 QUHQJQTWIPDBPM-NSHDSACASA-N 392.244 4.010 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CSc2n[nH]c(C)n2)cc1 587919381 MMYDAZMITRHRCC-UHFFFAOYSA-N 397.887 4.150 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2C2(C=C(Cl)C(=O)C(Cl)=C2)N1 587706435 PWHWFIOAUIJDBF-ZETCQYMHSA-N 391.067 4.146 30 1 GIEF C=CC/C=C\c1cc2c(cc1O)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 14611822 IWBCQVBHUFYGAK-VEYQWQAPSA-N 394.423 4.119 30 1 GIEF O/N=C/c1nc(CCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O 169310262 WBLSVMZKFSZDDW-MFKUBSTISA-N 390.487 4.457 30 1 GIEF C[N+]1(C)[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152135 CTQWKDVVICRICO-NUNAXRQHSA-N 390.507 4.471 30 1 GIEF N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCC4CCNCC4)cc2-3)cn1 28951672 OWNMREABMZEGRI-UHFFFAOYSA-N 399.498 4.073 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc(CN3CCCCC3)c1)O2 40900711 CTQFKVDVFZCNFM-UUYOSTAYSA-N 379.456 4.306 30 1 GIEF CCCCCC/C=C1/C[C@](CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O 44418300 HYKHXWSUSMDGMG-OHFTZBFCSA-N 388.504 4.343 30 1 GIEF C[C@@H]1CN(CC#N)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl 40876521 MQYKOKBVZHWQOH-GFCCVEGCSA-N 377.945 4.141 30 1 GIEF N#Cc1c(N2CCN(Cc3ccccc3)CC2)nc(=S)[nH]c1-c1ccccc1 96910387 RREGOGDKQPNONJ-UHFFFAOYSA-N 387.512 4.000 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC3=CC(=O)CC[C@@]32C)N1 587818714 SMTKGCZEZRBEOA-VMKIBOBSSA-N 378.285 4.407 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)c(C#N)c2)N1 587718214 MVLQFUKLRUKIFM-XTZNXHDOSA-N 377.232 4.397 30 1 GIEF N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1 587883293 FGHKTLDETISXLO-UHFFFAOYSA-N 383.278 4.259 30 1 GIEF CC1(C)CCC[C@@]2(C)[C@H]1CC=C([C@H]1NCCc3nc4ccccn4c31)[C@@H]2C=O 962987532 NEIIUFHWNZGAQR-NOOBJOLFSA-N 377.532 4.499 30 1 GIEF CCN(CC)CCC/N=C\c1c(O)n(-c2ccccc2C)c(=O)c2ccccc12 1779698332 KYIIKGSVZROKEB-UQQQWYQISA-N 391.515 4.156 30 1 GIEF Cc1c(CCC(=O)NCC#N)c(=O)oc2cc3occ(C4CCCCC4)c3cc12 1857604914 LWKROIUDSKDAGZ-UHFFFAOYSA-N 392.455 4.468 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccc(F)cc3)C2)c1 29394224 KWLPAWJPUXLNRQ-HXUWFJFHSA-N 394.494 4.164 30 1 GIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSC2)cc1C 72103087 VMJCIIOOWMYEIU-JZJYNLBNSA-N 375.519 4.355 30 1 GIEF CC[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N[C@@H]1c1ccccc1 45286937 CMIRZOSWWZPOEV-SINXRBITSA-N 392.528 4.064 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Cl)ccc1Cl 587889807 BHSXCPFTCGJFRU-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccc(OCC)c(OCC)c1)CC2=O 587479980 MQPZNFWEFMVBDM-QHCPKHFHSA-N 398.455 4.202 30 1 GIEF Cc1cccc2c1[C@](CC#N)(C1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903537 ADSJTOBAINBVGY-VGSWGCGISA-N 384.476 4.151 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)cc1 1857557925 GOUQXHIJPMZAAZ-NTEUORMPSA-N 394.390 4.336 30 1 GIEF O=C(/C=C/c1cccc(O)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 1857561524 OXEIPDDKQCRCQJ-IZZDOVSWSA-N 385.466 4.151 30 1 GIEF C=CCN1[C@H]2Cc3cc(OC)c(OC)cc3[C@@H]1Cc1cc(OC)c(OC)cc12 31841132 OLODCUAUWYJGSM-OALUTQOASA-N 381.472 4.104 30 1 GIEF CCCCCCc1cn([C@H]2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 96904277 SJBRGTUWMZZBJW-NRFANRHFSA-N 379.460 4.084 30 1 GIEF C/C=C/C=C/C(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@]1(C)[C@H]2CC(=O)/C=C/C=C/C 195949799 MQYHPTFEDLOBGS-KZMAUMFRSA-N 396.483 4.007 30 1 GIEF Cc1cc(C=O)cc(C)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 299827935 QJDSSHBNJASCRK-UHFFFAOYSA-N 379.807 4.362 30 1 GIEF FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3c(cc2[nH]1)OCO3 587090461 VOWOBTOMEIVGQB-UHFFFAOYSA-N 380.166 4.216 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587882504 DHOVBGQCDLRXKD-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF CC1(C)CNc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc21 587887829 BLXWOAGDTKJXOH-UHFFFAOYSA-N 387.310 4.407 30 1 GIEF C=CCc1c(O)c(OC)cc2c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C 685935752 AJYMYDPCSNAOAB-YUNKPMOVSA-N 386.444 4.392 30 1 GIEF biogenic,in-vitro CC1=C[C@H](OC(=O)C=Cc2ccccc2)[C@@H]2[C@@](C)(CC[C@@]2(O)C(C)C)CC1=O 2356682469 VFPQPXZZTAZBAX-KELGSRBJSA-N 382.500 4.334 30 1 GIEF CC(C)C[C@H](NC(=O)c1ccc(-c2cccc(C(C)C)c2)cc1)C(=O)NCC#N 82065261 ZKPKEKNJLSJWDS-QFIPXVFZSA-N 391.515 4.261 30 1 GIEF CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82159546 FGSSFUVITOYZLI-CALCHBBNSA-N 391.519 4.345 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)NC1CCCCC1 95798456 JUQJYDYSSKEAPO-VJBWXMMDSA-N 393.531 4.339 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2cccnc12 587895258 FAAYOGDSTAVFKM-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CC(C)(C)OC(=O)N[C@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)C1CCCC1 587224227 GPWNVSVGHLLYTM-AWEZNQCLSA-N 375.860 4.239 30 1 GIEF COc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587893970 MKTSFWMPQRSZMI-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF Cc1sc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1C 587896829 PYUBBBVSIDLPKJ-UHFFFAOYSA-N 396.295 4.080 30 1 GIEF O=C1CCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2 13580008 NIYSRNQNNDXDIU-HNNXBMFYSA-N 394.265 4.302 30 1 GIEF COC(=O)c1ccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)cc1 14980004 NPDRTIIDLMBMIC-UHFFFAOYSA-N 388.423 4.318 30 1 GIEF O=C(O)[C@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#Cc1ccccc1 1857600299 YFTJHUKPCYPCCQ-QHCPKHFHSA-N 393.446 4.213 30 1 GIEF C=CCN1C[C@H]2[C@H](OCc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1 40428892 IMNBWSFURFCFMF-PZUNEJSGSA-N 392.543 4.115 30 1 GIEF Cn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2c(-c3ccccc3)ccnc21 49087678 HGOMTYLJLJSWLU-OCKHKDLRSA-N 384.391 4.268 30 1 GIEF N#Cc1cc2cnc(Nc3cnc4ccccc4c3)nc2n(C2CCCC2)c1=O 103269250 NNRMYPWPXABYCO-UHFFFAOYSA-N 382.427 4.070 30 1 GIEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccccc1 103296159 RJUNMUVHZUYPTR-ZHACJKMWSA-N 393.483 4.327 30 1 GIEF CCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1CN(CC)CCCC 143973691 DOHQVZVZWUCKEF-VAWYXSNFSA-N 386.540 4.208 30 1 GIEF N#Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c2c1 587588847 MBTIFKPIARKHML-NZQKXSOJSA-N 382.375 4.448 30 1 GIEF CCCNCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884560 MWQZQAGJAJGSNN-UHFFFAOYSA-N 389.326 4.203 30 1 GIEF CC(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887181 DEYYZSCGHOABFG-UHFFFAOYSA-N 375.299 4.396 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(Cl)c1Cl 587888517 MFWKFMDSYLLVKK-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF CCOC(=O)C1=C(c2cccc(F)c2)NC(C)=C(C(=O)SCC)[C@@H]1CC 40892024 BHJBDDXQVYTZAV-HNNXBMFYSA-N 377.481 4.283 30 1 GIEF CCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C1 49757416 PWEUKJDPKCPDJU-FQEVSTJZSA-N 388.552 4.196 30 1 GIEF C#CCN(Cc1ccccc1Cl)c1ccc(C(=O)NCc2cccnc2)cc1 72107732 SUCUNHWBFOUKPC-UHFFFAOYSA-N 389.886 4.305 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)NC1CCCCC1 95866867 JUQJYDYSSKEAPO-XPWALMASSA-N 393.531 4.339 30 1 GIEF C#Cc1ccn2cc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)nc2c1 473100543 IAXKUVADJMIUSK-UHFFFAOYSA-N 399.454 4.334 30 1 GIEF COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C#N)c1 587736254 ZKXVDEUQQNLQRM-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF Cn1cnc2cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cnc21 963196618 XPQHQSQXMNVCOL-XZOQPEGZSA-N 379.467 4.181 30 1 GIEF COc1ccc(Nc2c(C#N)cncc2-c2ccc(OC)c(OC)c2)cc1OC 40423530 VTQQINTUHGYFSB-UHFFFAOYSA-N 391.427 4.398 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C/[C@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 195498859 AJOILXIULYOGMB-NGQGKRRPSA-N 387.520 4.127 30 1 GIEF C=C(CN(C)C)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587190188 HRJSVCQKIJGSST-UHFFFAOYSA-N 386.293 4.479 30 1 GIEF Cc1ccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587822087 ZTGLBNZKTGYLQP-XGINMYPSSA-N 376.269 4.455 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(SCC(=O)N2CCCC2)cc1 587919131 GSMWRCKWGZDCDE-UHFFFAOYSA-N 385.916 4.463 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356444466 WREBBAFENCAPFB-NNMXDRDESA-N 376.493 4.319 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 2356540312 SWJLTKXURNHVHE-GTJPDFRWSA-N 390.863 4.300 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO1 2356540313 SWJLTKXURNHVHE-XUSGNXJCSA-N 390.863 4.300 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)[C@H](CC(C)=CC(=O)O)OC(C)=O 2356543904 VTPJBCUNWKVPKU-QESIFPAISA-N 378.509 4.109 30 1 GIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)Oc1ccoc1)C2=O 66261916 XFPNOKVGOCHIIO-QGZVFWFLSA-N 382.412 4.406 30 1 GIEF CC(C)(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103215502 DFLWRURXMMLCAH-SSDVNMTOSA-N 375.375 4.076 30 1 GIEF COC1=C(c2ccc3c(c2)OCO3)Cc2c(ccc3c2C=CC(C)(C)O3)C1=O 238757010 SUCUTFWYARNZJR-UHFFFAOYSA-N 376.408 4.396 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ncccc4C#N)cc1)[C@@H](C2)C3=O 587436999 XAYGUPKYLSWEQC-PGRDOPGGSA-N 384.391 4.243 30 1 GIEF COc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587735263 VHNRPOIWWYRKGL-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Br)s1 587918906 NBSXEWXDKCZCNO-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF C[C@@H]1CC(=O)C=C(Nc2ccc([C@]3(C)NCCc4c(C(=O)O)cccc43)cc2)C1 963121801 LSNYPSAESDIZOL-OWJWWREXSA-N 390.483 4.089 30 1 GIEF C/C(=N\N=c1/scc(-c2ccc(Br)cc2)n1C)c1ccccn1 1772634900 CRXVCWVLTCMDSJ-HYHUQASNSA-N 387.306 4.236 30 1 GIEF N#Cc1ccc(CN2CCCC3(CCN(C(=O)Oc4ccccc4)CC3)C2)cc1 3955774 GUKBUJLDXORZQN-UHFFFAOYSA-N 389.499 4.435 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccccc4OC)[C@@H]3C[C@@H]12 6268598 LYFSZLNQEISTTA-XGOKPOCQSA-N 383.532 4.142 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403518 WGXIPTXZHSOQQB-OWRMNSOESA-N 386.580 4.112 30 1 GIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccnc2-c2ccc(Cl)cc2)[C@@H]1O 40835709 RPJHOXWULXUNQZ-MOPGFXCFSA-N 379.847 4.196 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[C@@H](C)COC(C)=O)[C@@H]2C 238766049 WTMPWLYHFOCWAX-KYXSEHIZSA-N 388.504 4.181 30 1 GIEF CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1 587233443 PGYRHVFLOQAXQG-GHMZBOCLSA-N 375.860 4.034 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ncccc12 587898420 HZUQRHYFBAXPMM-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2ccncc2s1 587899137 SYDSADOZQSRBMS-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1/C=C1\SC(=S)NC1=O 587920125 AUNZDFCQMTZWDZ-BOPFTXTBSA-N 385.897 4.237 30 1 GIEF C[S@@](=O)c1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 28567740 DNYDODQFKVGCDR-ISCCLHIJSA-N 380.513 4.005 30 1 GIEF O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O1 2356432316 XNMQCWKDPWDEMC-KRWDZBQOSA-N 386.403 4.435 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl 40954822 MBWSTJUPKUREOQ-JDNHERCYSA-N 380.271 4.380 30 1 GIEF O=C[C@]1(c2ccccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3 587506983 ZPICIBGUTRZMBC-FQEVSTJZSA-N 385.257 4.388 30 1 GIEF CCC(=O)Nc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879477 QFHUMHDZPKYUFA-UHFFFAOYSA-N 389.282 4.052 30 1 GIEF N#Cc1cc2ccccc2nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587889304 JAACACPNDQYWDN-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF COC(=O)c1ccc(Br)c(CC#Cc2cc(Cl)ccc2OC)c1 587898978 VOHVELFVWZSHJL-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF COC(=O)c1cc(Br)ccc1CC#Cc1cc(Cl)ccc1OC 587898823 RLMZNIVOWYJGGC-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF CC(C)=C[C@@H](O)C(=O)/C(C)=C/CC/C(C)=C/C[C@]1(O)Oc2cccc(C)c2C1=O 14492208 VVBKGKVVVDCESM-UKKTYWOWSA-N 398.499 4.218 30 1 GIEF COc1ccc([C@H]2C3=C(C[C@@H](Cc4ccccc4)CC3=O)OC(=N)[C@@H]2C#N)cc1 169724134 XMFMGIZJBWFAOL-DKZVUGQWSA-N 386.451 4.402 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN(C)C 28896970 KDHRQLDTMXCYPH-MDZDMXLPSA-N 375.852 4.021 30 1 GIEF COC(=O)[C@@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@@H]1C3 39162231 GBAYHCBQSSWKTG-PITBNBMLSA-N 390.520 4.073 30 1 GIEF O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 103201212 SRBVUBJKMISCMD-CAOOACKPSA-N 391.865 4.178 30 1 GIEF Cc1cc2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2cc1[N+](=O)[O-] 586911418 XZLBJWMFDPBJQX-OAQYLSRUSA-N 385.464 4.429 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776871 YSUSYDHCMBPVHK-WTOJCKNJSA-N 388.284 4.311 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1C=O 587917400 JBWXVAKVXIIGTK-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF COCCCN1CCc2ccc(OC)cc2[C@]1(CC#N)c1cccc(C)c1C 961321448 JVCRZHGAVPCJAO-DEOSSOPVSA-N 378.516 4.364 30 1 GIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2cc3ccccc3c3ccccc23)C1 1857556097 AEZYYBLWAOMYQF-LSPPGFKNSA-N 376.456 4.140 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CC[C@H]2OC(C)=O 2356635902 OEGFAXMPAOHOCK-AINOVGTFSA-N 376.493 4.254 30 1 GIEF C=C(C)[C@@H]1CCC(C)=CC[C@H](OC(=O)C(C)=CC)[C@]2(C)O[C@H]2[C@H]1OC(C)=O 2356755795 VCQMVWPSHFEPKF-HVAMYJMISA-N 376.493 4.276 30 1 GIEF O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)c1c(c3ccccc3oc1=O)O2 103214877 PFUKOIQCPWDUSH-SFHVURJKSA-N 389.363 4.233 30 1 GIEF C=CCN(CC=C)c1ccc([C@@]2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1 53230307 WQQCOMTYBPFZDK-RUZDIDTESA-N 390.527 4.425 30 1 GIEF C=CCN(CC=C)c1ccc2nc(SC)n(Cc3ccccc3)c(=O)c2c1 49113149 QFCTZNVFHZVUCP-UHFFFAOYSA-N 377.513 4.345 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)C=C(C)C)[C@@H]1OC(C)=O 238733927 XFGXVQDLQPBOBU-DGYFLMCXSA-N 376.493 4.014 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cncc(I)c1C 587917323 HFWYJADWDMVVON-UHFFFAOYSA-N 383.616 4.056 30 1 GIEF O=C1C[C@@H](c2ccc(C#Cc3cncnc3)cc2)Oc2c1ccc1c2CCCC1 587513138 AZTQNSTYFCVBIU-DEOSSOPVSA-N 380.447 4.462 30 1 GIEF Cc1cccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587821639 WPNFIIBXLGHRJE-XGINMYPSSA-N 376.269 4.455 30 1 GIEF C=CCOc1c(Cl)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587418967 CGXWQXVPQLECMZ-VLIAUNLRSA-N 386.831 4.411 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2ncc(C(C)=O)c(C(=O)O)c2c1 587908592 CFPQICNXEXHLMC-UHFFFAOYSA-N 379.799 4.197 30 1 GIEF C#CCSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587897158 SLCQHIWHECSSGH-UHFFFAOYSA-N 388.319 4.429 30 1 GIEF N#Cc1cc2nc(-c3cccc(NC(=O)c4ccc(F)cc4)c3)[nH]c2cc1C#N 587162097 CLUCZSXAIZOYMB-UHFFFAOYSA-N 381.370 4.365 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(F)ccc2c1 587895744 KPQXYZXYEANQAH-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1ccc(COc4ccc(C#N)cc4)o1)[C@@H](C2)C3=O 587426651 AMVWBLWBPNRHEK-MBSDFSHPSA-N 387.391 4.228 30 1 GIEF N#Cc1cc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)ccc1F 1772637860 JLTUVGGOGPYEBP-HDJSIYSDSA-N 389.438 4.002 30 1 GIEF C=C1C[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O 15061204 ORHFVOVQFQAECH-HLVIABPKSA-N 378.509 4.110 30 1 GIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]5O[C@]5(C(C)=NO)[C@@]4(C)CC[C@@H]32)C1 2356745099 DQUBYFKUBFHVEG-LXGBQXIBSA-N 387.520 4.479 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2ccccc2F)c(O)c1CN1CCCCC1 45350846 RQXHQEGPWWGRNF-ZHACJKMWSA-N 399.462 4.431 30 1 GIEF Cc1cc(CO)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1CO 95555016 WSNLWADLAAKGJD-UHFFFAOYSA-N 389.455 4.278 30 1 GIEF CC(=O)OC/C(=C\C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 238763771 UTRJNVUJZHUXNP-NNEIAEDBSA-N 376.493 4.319 30 1 GIEF CN(C)CCCn1cc(-c2ccc3c(c2)C(=O)c2c-3[nH]c3cc(C#N)ccc23)cn1 653887588 TXVZQDHEIDFUPH-UHFFFAOYSA-N 395.466 4.066 30 1 GIEF Cc1c(-c2nc3cc(C#N)cc(Cl)c3[nH]2)nnn1Cc1ccc(Cl)cc1 587074383 UQQYDYSORZXSEA-UHFFFAOYSA-N 383.242 4.357 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cnc1Cl 587881738 ZAQXGXWDFRXCJB-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1occc1Br 587890775 VAQBMXLJTVFZPP-UHFFFAOYSA-N 387.060 4.059 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1C(=O)O 587877435 KEQPABALLMTSGW-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF C(#CCO[C@H]1CCCCO1)CCCCCc1nc2cc3c(cc2[nH]1)OCCCO3 586909802 IQHIVVGYIUVHBA-HSZRJFAPSA-N 398.503 4.374 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(C=O)c[nH]c12 587886701 PMTJDEHHJWMWRR-UHFFFAOYSA-N 399.277 4.306 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@@H](C=O)c1nc3ccccc3s1)N(C)[C@H](C)C2 962622612 CDPHRNINFNFJRG-NZCGUCNHSA-N 396.512 4.214 30 1 GIEF CCOC(=O)NC(=O)/C(C=Nc1ccc(Cl)c(Cl)c1Cl)=C(\C)O 1779851170 YQQJSYODXMGNFS-FZNZRVNGSA-N 379.627 4.454 30 1 GIEF CCC[C@@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O 13142901 WTXYTRDODISRJZ-KMSYZHFFSA-N 381.501 4.329 30 1 GIEF N#Cc1ccc2c(c1)cc(C(=O)O)n2CCOc1ccc(OC(F)(F)F)cc1 169331394 AHTITYNYBDULQW-UHFFFAOYSA-N 390.317 4.189 30 1 GIEF CCCCCCCCCCCCC#Cc1cn([C@@H]2C=C[C@H](O)C2)c(=O)[nH]c1=O 95574374 MIGMCVCWUIUFDA-RTWAWAEBSA-N 386.536 4.061 30 1 GIEF C[C@H](Cc1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1)NC(=O)C1CC1 113412078 LJYZCTIIGBOAPQ-GOSISDBHSA-N 397.478 4.126 30 1 GIEF C=C1C[C@]2(C)C(=CC1=O)[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 253689608 QLIIJFHJYJNOPO-XXQUTUJFSA-N 378.512 4.472 30 1 GIEF COc1ccc2nc(-c3nc4c(Br)cc(C#N)cc4[nH]3)sc2c1 587034148 DOMAKJVQAAVMIW-UHFFFAOYSA-N 385.246 4.482 30 1 GIEF C=CCOC(=O)N[C@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587104114 NFMAKWYNKJGKMS-AWEZNQCLSA-N 384.435 4.216 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncccc2c1F 587895726 KFXYNEHYPOMICM-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O 2356430061 DLLCYEYTXHAUTA-CZAYHTPWSA-N 376.493 4.302 30 1 GIEF CCc1csc(N2[C@@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)n1 95898017 BSLWMNUZKTYKPD-ACRUOGEOSA-N 393.487 4.368 30 1 GIEF O=C(NO)c1ccc(CN(CCc2ccccc2)C(=O)Nc2ccccc2)cc1 95577625 GAWCRHBRHJEZOZ-UHFFFAOYSA-N 389.455 4.082 30 1 GIEF N#CC[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570346 WAONLCVXZCRRQP-DENIHFKCSA-N 375.355 4.302 30 1 GIEF C=CCn1nc(C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C 587753784 BVEPHOGARQIKGF-MLCYQJTMSA-N 378.289 4.211 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@H](C=O)c2ccc(F)cc2)N1 587733372 LHUZLBFNDVYYTP-MAZCYNQFSA-N 380.232 4.285 30 1 GIEF N#Cc1[nH]c2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888842 OPFSYTBQYAMLJL-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF CC1(C)C[C@H](n2nncc2-c2ccccc2)C2=C(O1)C(=O)c1ccccc1C2=O 1772612592 LXNAXGDAPNEWHW-KRWDZBQOSA-N 385.423 4.018 30 1 GIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3cccc(F)c3)cc2)c1 100101467 ASMOYHDJBIJOJA-LNWKWYTESA-N 383.470 4.304 30 1 GIEF CC(=O)Nc1ccc(Nc2nccc(-c3ccc(N4CCCC4)c(C#N)c3)n2)cc1 113824331 BQBPOQRFTQYPTN-UHFFFAOYSA-N 398.470 4.317 30 1 GIEF COc1ccc([C@]2(C#N)CC[C@H](C(=O)OC)CC2)cc1OCc1ccccc1 299829977 NFNXPQXFHSHPBU-QRTMHTFLSA-N 379.456 4.399 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1N 587878227 SBDKNKJCIALQRA-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1C(=O)O 587880698 YQRQHERTIRHLKX-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 2356537230 KRZPNZMYDKLKPQ-GOSISDBHSA-N 396.439 4.400 30 1 GIEF CCCCCCC/C=C1\C[C@](CO)(COC(=O)CCc2ccccc2)OC1=O 34800516 KSRUZPKVCODWOH-CEMPLAKHSA-N 388.504 4.127 30 1 GIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccccc1OC(C)C 103544463 GWNNFNRYIBLYOT-ZEZKVYLTSA-N 399.487 4.472 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@H]12 261093674 DWWVNUGFQAVYBZ-WHOGZOBZSA-N 379.544 4.201 30 1 GIEF C=C(C)COCCNc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587384984 ATCISEWOJLSPJA-HSZRJFAPSA-N 380.488 4.462 30 1 GIEF Cc1cc(C[C@H](CCCCNCc2ccc(F)cc2)C(=O)NO)cc(C)c1F 71296524 PVPXSRWESCVIBD-IBGZPJMESA-N 390.474 4.206 30 1 GIEF CCc1csc(N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C#N)n1 95897510 QKMFHBPQYBMWJN-PWRODBHTSA-N 393.487 4.368 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4ccc(OC)cc4)[C@@H]3C[C@H]12 103223707 FEDLKFIMCHFAEO-VVIZLYFNSA-N 384.472 4.165 30 1 GIEF COC(=O)c1cc2nc(-c3cnc(C#N)s3)[nH]c2c(F)c1Nc1ccccc1 587022812 ZETZYIVMRDCWCK-UHFFFAOYSA-N 393.403 4.227 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1c(F)ccc(F)c1F 587894404 IISWPJTWFFUMIS-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF CCOc1c(OC)cc(C#Cc2cc(Cl)ccc2OC)c2cc(C(=O)O)[nH]c12 587911507 UUPOBUSIYUQARV-UHFFFAOYSA-N 399.830 4.335 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O 2356745765 VUVNLXFEGKNTAK-WNHSNXHDSA-N 375.509 4.157 30 1 GIEF CC(C)c1ccc(CCS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1 40974007 SVOJTIVTACYKJC-JLSDUUJJSA-N 395.590 4.053 30 1 GIEF N#Cc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886556 LGRJHDNPVRRZSM-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF N#Cc1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1 587886915 VFULOAQHRHCVGM-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S)c(F)c1F 587893376 QRKKVZVQKPJNBF-UHFFFAOYSA-N 386.250 4.271 30 1 GIEF COC(=O)C[C@]1(c2ccco2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963183013 AKHJLKYXLYISNY-XUZZJYLKSA-N 386.451 4.209 30 1 GIEF C#CCN(C)C[C@@H]1C=C(C)[C@H](Cc2nnc(-c3cccnc3)o2)C[C@@H]1C(C)C 2356301960 IVXCKRAQVMGOQV-PCCBWWKXSA-N 378.520 4.094 30 1 GIEF O=C(O)CCCCO/N=C(\C1CCCCC1)[C@@H](Cc1ccco1)n1ccnc1 11687043 IHYXHXFUNJEBJQ-KSHDEOPHSA-N 387.480 4.468 30 1 GIEF COc1ccc(C2=NN(C(C)C)C(=O)C2(C)C)cc1OCc1ccc(C#N)cc1 95557722 FYUKXPVHRYCFEI-UHFFFAOYSA-N 391.471 4.127 30 1 GIEF Cc1ccc(SCc2n[nH]c3c2C2(CCSCC2)[C@@H](C#N)C(=N)O3)cc1 169689709 YRJSFHFSPBYONT-AWEZNQCLSA-N 384.530 4.285 30 1 GIEF CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)C(C(C)C)=CC1=O 587817844 BIAUSSXVKVZNLJ-BLVKFPJESA-N 378.285 4.429 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Cn2nc([N+](=O)[O-])cc2C)cc1 587905872 LHKLBIMOCSTKOO-UHFFFAOYSA-N 381.819 4.210 30 1 GIEF COC(=O)c1cc2c(C#Cc3cc(Cl)ccc3OC)cc(OC)c(OC)c2[nH]1 587911054 GKEQOLTWIWIFEH-UHFFFAOYSA-N 399.830 4.034 30 1 GIEF N#C[C@@]12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 1619791 NJPGNZVFRXCVMC-VWLOTQADSA-N 394.430 4.056 30 1 GIEF CC/N=c1\c(/N=C(\O)c2ccccc2Br)c(O)oc2ccccc12 103667779 NSXJPFBUDHOLMU-HKWRFOASSA-N 387.233 4.458 30 1 GIEF N#Cc1ccc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587554803 FJUFGUNGRYRKAR-UWJYYQICSA-N 379.318 4.245 30 1 GIEF COc1cccc(CC[C@]2(c3cccc(C#N)c3)NCCc3ccc(O)cc32)c1 963341582 MUBYSIKVMVSATK-RUZDIDTESA-N 384.479 4.295 30 1 GIEF C=CC[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1Cl 1857596337 NZOVGILUBNKZKF-HNNXBMFYSA-N 392.883 4.426 30 1 GIEF COc1ccc(C(=O)/C=C/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1 1857636387 KTLWTBCMOLZHJJ-JXMROGBWSA-N 394.427 4.007 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 2356375000 MAEVXWFGXDQDNK-GLSSEZQWSA-N 390.520 4.095 30 1 GIEF CC[N+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 16952807 ZHAKLYFQWBJDPB-XTWDTTDXSA-N 376.520 4.200 30 1 GIEF Cc1cc(Cc2ccc(Cl)c(Oc3cc(F)cc(C#N)c3)c2F)n[nH]c1=O 40918641 IUUQWNJIQOXGIC-UHFFFAOYSA-N 387.773 4.265 30 1 GIEF N#Cc1ccc2nc(-c3cc(Cl)cc(I)c3)[nH]c2c1 587182955 REFCBFRSWGXQMW-UHFFFAOYSA-N 379.588 4.360 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC3=CC(=O)CC[C@]32C)N1 587831701 XNUWCADRKMZSKC-ZBJVWZGCSA-N 378.285 4.407 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 1857567336 XQQGCELVBDUHMT-QUCCMNQESA-N 385.822 4.245 30 1 GIEF C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 6576676 WJGIEDHMNLLFDO-QKCPIRFBSA-N 380.536 4.307 30 3 GIEF N#Cc1ccc(NC(=O)NC2C[C@@H]3CCC[C@@H](C2)N3CCc2ccccc2)cc1 101962537 AUBFUEJVVWLZKT-GOTSBHOMSA-N 388.515 4.308 30 1 GIEF CCCCCCCCCC(=O)N1CC[C@@H](C[C@@H](C)OC(=O)C(C)=CCO)C1 2356588430 UNCXCNVSSSSLAP-UXHICEINSA-N 381.557 4.236 30 1 GIEF O=[N+]([O-])[C@@H]1C/C(=N\N=c2\[nH]c(-c3ccc(Cl)cc3)cs2)c2ccccc21 84756828 LAOZLHKREWZYPX-WNSCPLKPSA-N 384.848 4.423 30 1 GIEF COc1cc(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(O)c(OC)c1OC 653873557 XRNVTPCMKPQJCX-RMKNXTFCSA-N 382.334 4.333 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC#N)N1 587732082 KQCQKBKGHVKHGS-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF N#Cc1cc2nc([C@@H](CN)Cc3ccc(Cl)cc3)[nH]c2cc1C(F)(F)F 587070501 OYIZFJIXAAGRBX-GFCCVEGCSA-N 378.785 4.392 30 1 GIEF CSc1nc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587847518 UICQIELBGJWDDK-XXFAHNHDSA-N 392.297 4.200 30 1 GIEF COc1cccc(C#N)c1-c1cc(Cl)cc([C@H](CC(=O)O)c2nnc(C)o2)c1 1772592423 QSXBBUHYPITEFL-INIZCTEOSA-N 397.818 4.185 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(C)=O)[C@@H]1C#Cc1ccccc1 169715389 HCRHGKQPRGMFIK-FCHUYYIVSA-N 385.463 4.308 30 1 GIEF CC(C)=CCC1=C(OCc2cn(-c3ccccc3)nn2)C(=O)c2ccccc2C1=O 1857763941 ATAAGPJWSYGKGM-UHFFFAOYSA-N 399.450 4.474 30 1 GIEF CC(C)(C)O/N=C/Cc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 58502034 WVJWWDRFABKWBV-FSJBWODESA-N 389.402 4.270 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccccc1OCC#N 104020217 LGDBOPOIIQBOJE-IPCAQAEESA-N 386.407 4.171 30 1 GIEF CC[C@@H](C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205280 WOZNZJGREWPABM-VTGBELTLSA-N 375.375 4.076 30 1 GIEF O=S(=O)(Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2)c1cccc(Cl)c1 63539227 GRVAQRJHHUVDRV-VZCXRCSSSA-N 384.844 4.348 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(S)cc1F 587893184 MZRBERAOHGJQCE-UHFFFAOYSA-N 386.250 4.271 30 1 GIEF C[C@@]1(c2ccc(C#N)cc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587558186 RBTDDMMJZUQQDV-KNQAVFIVSA-N 375.355 4.280 30 1 GIEF CCCCN(CCC#N)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2C)n1 13794592 LOTWKOOIPSKKND-UHFFFAOYSA-N 395.555 4.233 30 1 GIEF N#Cc1ccc2c(ccn2Cc2cc(CN3CCCC3)c(O)c3ncccc23)c1 1857639406 IDDFHBVRMUTBGI-UHFFFAOYSA-N 382.467 4.411 30 1 GIEF CCOc1ccc(Nc2nc(C#C[C@](C)(O)CC)nc3c2ncn3C(C)C)cc1 13806718 FVOYXCNJIASCPE-JOCHJYFZSA-N 393.491 4.062 30 1 GIEF CCCC/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(F)cc1 28888893 DHMVPNMPUUQYSB-JJIBRWJFSA-N 376.863 4.435 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)C2=C(O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1 100553557 FTSNQPKFBXLCCS-HYZXNOAKSA-N 390.483 4.332 30 1 GIEF CS/C(Nc1cccc([C@@H]2CN3CCSC3=N2)c1)=[N+](/C)c1ccccc1 100802540 RGTXLCWSGDBJOY-SFHVURJKSA-O 383.566 4.251 30 1 GIEF CCC[C@H](C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205286 KLMWOONVTWCTIQ-ZXCVBSDHSA-N 389.402 4.466 30 1 GIEF COc1ccc(/C=N/c2nnc3c(Cl)nc4ccc(C)cc4n23)cc1OC 103205761 JFKPDNZSKYTZPN-UFFVCSGVSA-N 381.823 4.007 30 1 GIEF Cc1cc(N2C(=O)CS[C@H]2c2ccc(C#N)cc2)nc(C)c1Br 169351004 SAHVMQYBYPAAOH-KRWDZBQOSA-N 388.290 4.111 30 1 GIEF N#Cc1cccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c12 587114701 XETXQZJCXBNILE-UHFFFAOYSA-N 390.390 4.325 30 1 GIEF N#C[C@H](F)[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335071 ZMQOMWURUNPZLX-DSKINZAPSA-N 381.334 4.240 30 1 GIEF COc1cccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587811847 XLURBRKBXMPIMP-WQFAYQGZSA-N 392.268 4.155 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)N(C)OC)cc1Cl 587901113 WBOFTXXGXVSLDQ-UHFFFAOYSA-N 379.243 4.427 30 1 GIEF C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 6482397 LNIOBQJVCREXJD-LPPFXQTFSA-N 382.500 4.467 30 1 GIEF O=C(Cc1ccccc1)N[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1 27708898 ZSYDHGCGEINHCQ-JOCHJYFZSA-N 391.536 4.465 30 1 GIEF CN(C)[C@H]1CCN(c2c(-c3ccccc3)cc(C#N)c3nc4ccccc4n23)C1 53298456 TTXWWBFJFKHBOR-IBGZPJMESA-N 381.483 4.166 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccccc3)C2)c1 29395617 NWKFPOZMFAYKOR-OAQYLSRUSA-N 376.504 4.025 30 1 GIEF COc1cc(C#N)ccc1[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21 587735380 WCYIUNMPENMZJI-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF C=CCc1cccc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c12 587111261 DCCOOHYGGVYKIJ-UHFFFAOYSA-N 384.365 4.012 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)cc(C#N)cc2F)N1 587718687 JFRWOCWWSJFVSS-CQLKUDPESA-N 381.195 4.362 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(O)c1I 587917507 LISSHCCWGWLVOO-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF Cn1cc(-c2[nH]c3cc(F)ccc3c2-c2ccccc2)cc1/C=C/C(=O)NO 587635666 KUFUVYMBEVWABE-CSKARUKUSA-N 375.403 4.498 30 1 GIEF O=[N+]([O-])c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1F 586908382 AFFVBADTWMEMAK-FQEVSTJZSA-N 389.427 4.260 30 1 GIEF CC[C@H]1Oc2ccc(Cl)cc2N(C/C(O)=N/Cc2cccc(OC)c2)C1=O 3060444 DWIFXKLTMSKESP-QGZVFWFLSA-N 388.851 4.009 30 1 GIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1ccc(C(=O)OC)cc1 103543420 BIEZDBMPWVZTRR-IBGZPJMESA-N 381.428 4.011 30 1 GIEF CCCOc1ccc(N2CC(Oc3ccc([C@H](C)CC(C)=O)cc3)C2)c(C#N)n1 96172893 PVUJSKYJDYZJJD-MRXNPFEDSA-N 393.487 4.092 30 1 GIEF CCOC(=O)c1cc2ccc(C#Cc3cc(Cl)ccc3OC)cc2oc1=O 587907882 RFUXGZMNAQRFAE-UHFFFAOYSA-N 382.799 4.032 30 1 GIEF Cc1cc([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C 587877243 ABYINZHUCHAMEN-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF COC(=O)c1cc(Br)cc(CC#Cc2cc(Cl)ccc2OC)c1 587898023 CWWBXYSJGLABSZ-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF COc1cc(/C=N\CCNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 1772598660 TUROGEOTLUMBQH-QRVIBDJDSA-N 399.878 4.445 30 1 GIEF CCCCCCCCCCCCCCCCS(=O)(=O)OC[C@H](N)C(=O)O 14880865 NKAIXQDVYXAWPS-SFHVURJKSA-N 393.590 4.226 30 1 GIEF in-vivo COc1ccc([C@H]2C(c3ccc(C#N)cc3)=NN(c3ccccc3)[C@H]2C#N)cc1 1857652583 YLFLMOCSNNSKDG-XZOQPEGZSA-N 378.435 4.467 30 1 GIEF O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(F)c2F)O1 139860980 YEASXMGLJOAINW-NHCUHLMSSA-N 376.362 4.282 30 1 GIEF Cc1ccc(C)c(NC(=O)CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)c1 1911584759 OJGPVDCUWZIMJO-BZZOAKBMSA-N 383.451 4.410 30 1 GIEF Cc1ccc(N2CC(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C2=S)cc1 49050177 VWFDDZGSKQSSDR-UHFFFAOYSA-N 375.375 4.024 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1 587912774 NRXFFHAEPJOZIJ-UHFFFAOYSA-N 380.749 4.453 30 1 GIEF O=C1CC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1 587883418 KODCVSWWEFGREI-UHFFFAOYSA-N 386.278 4.150 30 1 GIEF O=C(c1ccccc1)N1c2ccccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943986 XTVGVJYZJSLBHQ-FQEVSTJZSA-N 384.357 4.000 30 1 GIEF C=CCc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2 15211355 BVNKWNRETUIZFZ-ZUOKHONESA-N 386.444 4.351 30 1 GIEF biogenic N#C[C@H](c1cccnc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1 22935690 SYNGIRMTIBKXTF-AREMUKBSSA-N 396.538 4.486 30 1 GIEF N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@H]2c2ccc(F)cc2)cc1 58569266 FXUCYRRIEXLTRF-NRFANRHFSA-N 398.397 4.488 30 1 GIEF N#Cc1ccc2oc(=O)n(CN3CCC[C@@H]3c3cccc(Br)c3)c2c1 169341770 LNFKZDJGKLPHIP-MRXNPFEDSA-N 398.260 4.023 30 1 GIEF COc1cc(OC)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2c1 586909446 GGNQNTBBDSEBES-NRFANRHFSA-N 386.492 4.230 30 1 GIEF O=C(c1c(C(F)(F)F)[nH]c2cccc([N+](=O)[O-])c12)C(F)(F)C(F)(F)F 587645001 GVQQXLOTVZNPCF-UHFFFAOYSA-N 376.159 4.475 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(C#N)c2)N1 587729376 CKKNUQYAKISFNI-CWTRNNRKSA-N 384.252 4.151 30 1 GIEF CSc1ccccc1C(=O)N1CCC[C@H]1B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1 1857597334 PNOOCQHRLPMAPV-FQDUKEJRSA-N 399.365 4.281 30 1 GIEF CCCCCCCCCCNC[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857638452 BTVCFUJYDBEEBO-OAQYLSRUSA-N 394.510 4.174 30 1 GIEF CCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584178 YXLYXAOUYJPPAX-NNWRFLSQSA-N 382.541 4.240 30 1 GIEF biogenic COC(=O)[C@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@@H]1c1ccccc1 101634223 QLARXXXTUCUSPQ-FYYLOGMGSA-N 377.484 4.029 30 1 GIEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1 195188731 YIDBEUCIZSHDKE-DMYVDIHRSA-N 392.528 4.016 30 1 GIEF C/C=C(/C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O 238754509 DLLCYEYTXHAUTA-ILPFUYJFSA-N 376.493 4.302 30 1 GIEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2CC(=O)C(C)=C2C[C@H]1C(C)(C)OC(C)=O 254143499 IQWVFAXBJQKUDH-LKIZXDNJSA-N 376.493 4.158 30 1 GIEF C=C1[C@@H](NC)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@H](C)NC)[C@H](O)C[C@]12C 257526271 QULCKGMWHKWYOC-CDLPGJMHSA-N 388.640 4.368 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568766 DNVLJXKROJQCKZ-REWPJTCUSA-N 387.391 4.149 30 1 GIEF Cc1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1 587885715 SBPPJQCEIRFYPX-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF C=C(C)[C@@H]1C[C@]2(CC=C(C)C)C(=O)Oc3cc(O)cc(O)c3C(=O)C2=C(C)O1 198550465 DAJJGOFZNXRZGK-JTSKRJEESA-N 384.428 4.181 30 1 GIEF O=C(/C=C(\O)C(=O)O)/C=C/c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1 299859888 IMCFPGQKZQAKLC-KJMLGPIDSA-N 391.398 4.451 30 1 GIEF N#Cc1cccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587169805 ANONWXQHFATNBA-UHFFFAOYSA-N 398.444 4.103 30 1 GIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1Cl 587877023 RZESXMPWTANVCL-UHFFFAOYSA-N 382.674 4.371 30 1 GIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O 13558050 RRNLCVYBOGUZOB-LJQANCHMSA-N 380.425 4.107 30 1 GIEF CCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O 34800409 RPRFSOIHPNXAHZ-QFIPXVFZSA-N 392.492 4.127 30 1 GIEF N#C[C@@H]1C(=N)n2c(nc3ccccc32)[C@@H](C#N)[C@H]1c1ccc(Br)cc1 169690456 XTWPZUJFYGHEHP-ZQIUZPCESA-N 390.244 4.169 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)OC(CO)CO 238789714 CLHDCEGKGVHSTC-GNYDGDEZSA-N 378.553 4.408 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)c(N)c([N+](=O)[O-])c1 587914401 DUEMCFNFHXWWHB-UHFFFAOYSA-N 386.713 4.137 30 1 GIEF CO[C@@H](C)COC1CCC(c2nc3cc(C#N)cc(Br)c3[nH]2)CC1 587953057 YZXBQGRFQPFCDF-XGNXJENSSA-N 392.297 4.275 30 1 GIEF CC(=O)O[C@@]1(C)CCC(=O)/C(C)=C/CC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 103241566 JNFYTEVLFJWCJH-VUWNFVCTSA-N 376.493 4.241 30 1 GIEF COC(=O)c1ccc([C@@H]2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1 104016918 NTMBZNKXRBYYTB-LJQANCHMSA-N 385.419 4.350 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3CCCCO3)cc2)cc1 113411515 XRRBKVJVCFEACQ-UQBPGWFLSA-N 391.511 4.101 30 1 GIEF CC1=CC[C@H]2[C@@H](C(=O)C3=C(O)C(=Cc4ccc(O)cc4)NC3=O)[C@@H](C)C=C[C@@H]2C1 2356325523 PGZBSQFNTVASLO-UQWBFEFOSA-N 391.467 4.039 30 1 GIEF C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 2356778430 VBCDEJGWWZREPH-BJLQDIEVSA-N 377.488 4.497 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(OC)cc1 72103560 KMNYNBYKJJHPKQ-UHFFFAOYSA-N 393.443 4.207 30 1 GIEF CC1=C(CCCOC(=O)N2CCCCC2)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1 45284250 GZWDSADHWBFTBA-QFIPXVFZSA-N 385.504 4.076 30 1 GIEF COC(=O)/C=C(\CC[C@@H]1C(=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 238740140 ORIDXAYUSMJEQA-OTCIHBEXSA-N 376.493 4.017 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(F)c2)N1 587731409 LTEMBVNQOPFBMU-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C)nn(-c2ccc(C(=O)O)cc2)c1C 587902988 UCHIVEZVICFZFJ-UHFFFAOYSA-N 380.831 4.249 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(C(=O)O)c1 587882530 FDUPOLHAEFOMTA-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF CN1C(=O)C[C@H](c2ccccc2)[C@@H]1[C@H](O)c1ccc(-c2ccc(C#N)cc2)s1 34292426 LVAQPDVRSLGXBO-SXSPYAJSSA-N 388.492 4.335 30 1 GIEF CN(C)CCOc1cccc2c1ccc1c(C#N)cc(C(=O)c3ccccc3)n12 40974403 OUKVCXMGJNHJEY-UHFFFAOYSA-N 383.451 4.136 30 1 GIEF CCCSC1=C(/C=N/O)CCc2c1sc1nc3n(c(=O)c21)CCCCC3 45256950 HHXFYQMJWXVKCV-RGVLZGJSSA-N 389.546 4.445 30 1 GIEF CCN/C(=N\[S@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@@H](CC)C=N1 72122872 CNUPCQMDXYIUDQ-VDBVYFBLSA-N 396.969 4.179 30 1 GIEF NC1(c2ccc(-c3nc4ccc(C(=O)NO)cn4c3-c3ccccc3)cc2)CCC1 113656477 POHBSNCKJNYVAL-UHFFFAOYSA-N 398.466 4.125 30 1 GIEF CC(=O)OC/C=C1\CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 135641921 NLUGGDMYWGAERB-GTFUOFTESA-N 386.532 4.225 30 1 GIEF CC1=C[C@]2(C)C(=CC1=O)[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 253638111 MLKZRKSYSJALJV-XXQUTUJFSA-N 378.512 4.472 30 1 GIEF O=C(NO)[C@H](c1ccccc1)c1c(-c2ccccc2[N+](=O)[O-])[nH]c2ccccc12 299868007 ZDMNGNALRPPJNM-LJQANCHMSA-N 387.395 4.380 30 1 GIEF C#CCC1(c2nc3c(I)cnc(Cl)c3[nH]2)CCCCC1 586877709 LHDMCPMFVNANRV-UHFFFAOYSA-N 399.663 4.441 30 1 GIEF N#CC[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567739 BPIXUZCCRQSDPS-DENIHFKCSA-N 375.355 4.302 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cccc(Cl)n12 587890653 PTTVJKGDEPMKMO-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H](C2CCCCC2)ON1 587891203 SMODBJHQJFRRIJ-IBGZPJMESA-N 393.314 4.023 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cccc(F)c12 587895539 HMETXKZMJBMDNP-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([N+](=O)[O-])c(NC(=O)C(F)(F)F)c1 587912450 IJKRKCPEGYCHCO-UHFFFAOYSA-N 398.724 4.157 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1C=O 587917534 MAWFIDVLMDBTFP-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF Cc1ccc(CC[C@]2(c3cccc(C#N)c3)c3nn(C)cc3CCN2C)cc1C 963956828 ZLJHYOPRMFAYLO-VWLOTQADSA-N 384.527 4.273 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1 1857557974 NDBXMJSQEYWJBB-ZHACJKMWSA-N 399.431 4.187 30 1 GIEF COc1ccccc1-c1sc2cc3c(cc2c1C#Cc1cncn1C)OCO3 61948056 JHFZIOXMCPUGLO-UHFFFAOYSA-N 388.448 4.439 30 3 GIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(/C=N/Oc2ccccc2)cc1 58494098 NFOMEZDUGAHSNA-ZMOGYAJESA-N 395.365 4.340 30 1 GIEF COc1ccc(/C=C\C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)c(OC)c1OC 221830866 YGWFPKQOJDPQNC-TWGQIWQCSA-N 396.439 4.498 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 84614621 WMGWWFHPPNGBBT-HFQSPVEWSA-N 376.493 4.014 30 1 GIEF COCC/N=C(\O)c1cccc(-c2nc3c(NC4CCCCC4)nccc3[nH]2)c1 82082488 AENFUVQCPXWDFK-UHFFFAOYSA-N 393.491 4.321 30 3 GIEF C=C(C)[C@H](O)CC/C(C)=C/CC[C@](C)(O)[C@H]1Cc2c(c3ccccc3oc2=O)O1 238762711 RKKVQLIIGOFPJB-JUGYCJRGSA-N 398.499 4.291 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 261181947 WGXIPTXZHSOQQB-BXRRTEDTSA-N 386.580 4.112 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(C#N)c2)N1 587728534 ALODWOOPGNAUHE-BUXKBTBVSA-N 384.252 4.151 30 1 GIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1Cc1nc2cccnc2[nH]1 963199848 ZKBFOSYBASKSNH-YADHBBJMSA-N 379.467 4.365 30 1 GIEF C=C1C2=C(C(=O)C(Br)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@]12O 1772654853 AILZLFBHVVSJKR-UXHICEINSA-N 393.321 4.257 30 1 GIEF CCCOc1ccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)c(Cl)c1 12339922 SJFAMXTYWMERNM-LBPRGKRZSA-N 378.881 4.254 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3cncs3)cc2)cc1 113411426 DAXAPMSISSWGRN-QGZVFWFLSA-N 390.508 4.303 30 1 GIEF CC(C)CCc1c(OCCCCCCCC(=O)NO)ccc2c1OC(=O)CC2 72180712 LPGGITSJGVLBNZ-UHFFFAOYSA-N 391.508 4.352 30 1 GIEF CC(=O)Nc1ccc(Oc2c(C)nn(-c3ccc(C#N)c(Cl)c3)c2C)nc1 73312606 ASDXIYXXKOHKBW-UHFFFAOYSA-N 381.823 4.160 30 1 GIEF CCCCCc1cn([C@@H]2CC(C)(C)OC3=C2C(=O)c2ccccc2C3=O)nn1 96904266 GQBURWAEKZKSAW-QGZVFWFLSA-N 379.460 4.084 30 1 GIEF CO/N=C(/CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1 95607762 WVVWYADPMHXTDM-DAFNUICNSA-N 399.510 4.176 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1I 587917984 WYDXUTCWFPSMFF-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF COc1cc2c3c(c1)O[C@@H](c1cccc(-c4cccc(C#N)c4)c1O)[C@@H](C2)C3=O 587430505 UWTVOZGDDZTDCJ-CYFREDJKSA-N 383.403 4.428 30 1 GIEF C=CCC[C@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963162744 YSVDGVMLOIMKKX-HSZRJFAPSA-N 380.488 4.166 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(OC)cccc12 1857562914 BQBUKHJNBHVKSH-NQIIRXRSSA-N 397.858 4.114 30 1 GIEF CC1=C(C)C(=O)C([C@@H](c2cccnc2)c2cccc(CCC(=O)O)c2)=C(C)C1=O 43871816 QPZRDAAPPWGBHG-JOCHJYFZSA-N 389.451 4.035 30 1 GIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2cccc(C(C)C)c2)cc1 71317600 MZDBWDSPNKAFCY-KKSFZXQISA-N 393.483 4.078 30 1 GIEF CC[C@H](C)NC(=O)c1cnc(NCc2ccc(C)o2)nc1-c1ccc(C#N)cc1 82158648 CIPQLCMTTZKSDN-AWEZNQCLSA-N 389.459 4.057 30 1 GIEF CC1(C)COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587884154 FGFCWKMMLBKIHF-UHFFFAOYSA-N 388.294 4.374 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)OCC(F)(F)F)nc1 587912819 PIYBMDVDCGMISF-UHFFFAOYSA-N 384.741 4.254 30 1 GIEF Nc1nccc(-c2ccc(Cl)cc2)c1/N=C/c1ccnc(NC(=O)C2CC2)c1 1857553134 FMRVFJLVWSVTDX-RPPGKUMJSA-N 391.862 4.478 30 1 GIEF CO/N=C(\c1ccccc1/C=N/N=C(/C)c1ccc(Cl)cc1)c1nccn1C 103194432 IWWCOUWMMJNVFP-ORWFRUIYSA-N 393.878 4.315 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1 103176291 VVVRJMOYSCZHAI-PYGAFPFSSA-N 394.393 4.080 30 1 GIEF CC1=C([N+](=O)[O-])[C@@H](c2cccc(Br)c2)C2=C(N1)c1ccccc1C2=O 100573275 QGOBYUCOZONOPI-HNNXBMFYSA-N 397.228 4.252 30 3 GIEF CCCCCCCCCC(=O)N1CC[C@H](C[C@@H](C)OC(=O)C(C)=CCO)C1 2356588432 UNCXCNVSSSSLAP-WOJBJXKFSA-N 381.557 4.236 30 1 GIEF N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2cccnc2)cc1 33631655 HWOCTJAKUZMSSS-UHFFFAOYSA-N 385.832 4.200 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350285 FNCHMGDHRYLUEU-SWCIJUTRSA-N 389.543 4.051 30 1 GIEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3cc(Cl)ccc3c2)n1 221170745 UQYBVTNGXLOKFH-ACJLOTCBSA-N 394.866 4.182 30 1 GIEF COc1cc(NCc2ccncc2)c(/C(N)=N/c2ccccc2Cl)cc1OC 40567527 DOALHAIBDHDQOV-UHFFFAOYSA-N 396.878 4.401 30 1 GIEF COc1cc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc(OC)c1O 84712483 OBYDRWROADUMQR-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF COc1cc(-c2cccc3c(C#CCCO)c(OC)ccc23)cc(OC)c1OC 84604499 OTRYECZYKXOPPJ-UHFFFAOYSA-N 392.451 4.275 30 1 GIEF COc1ccc(-n2cc(-c3ccccn3)cc(-c3ccccc3C#N)c2=O)cc1 95558564 KZYPCFXPJZHGFD-UHFFFAOYSA-N 379.419 4.447 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Cl)c1O 587893761 BWJKNHRCWZKBCH-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF N=C1N(/N=C/c2ccccn2)/C(=N\c2ccccc2)C(=S)N1c1ccccc1 17255856 IWAGBPSMUGVYPU-BWEHRRTESA-N 384.468 4.230 30 1 GIEF CSc1ccc(/C=C2/SC(=Nc3ccc4oc(=O)ccc4c3)NC2=O)cc1 1857551380 BJQFTULFEHYYFF-LICLKQGHSA-N 394.477 4.407 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 82230788 LCLONUGBCWKLHY-WATLZXQRSA-N 397.471 4.011 30 1 GIEF COc1ccc2nc(/N=C/c3c(C)[nH]n(-c4ccc(C)cc4)c3=O)sc2c1 169689316 MIYJIQORPVNTQZ-SRZZPIQSSA-N 378.457 4.151 30 1 GIEF N#Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587622544 CKURCMQGRJOCJK-UHFFFAOYSA-N 382.177 4.254 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cc[nH]c2c(Cl)n1 587890165 SQDQDQWTCIPUGM-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF C=N[C@@H]1[C@@H]2[C@H](CC[C@]1(C)O)[C@](C)(N=C)CC[C@@H]2[C@@]1(C)CC[C@H](C(C)(C)N=C)O1 2356432293 WYVCWZIECDNJPV-CDRNLTESSA-N 389.584 4.119 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2ccccc2)cc1 29038200 VYVPWMUXROSXGZ-OVCLIPMQSA-N 380.421 4.056 30 1 GIEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(Cl)cc1 103543758 XDDGEQXBCRHCCI-CIJMEZBMSA-N 375.852 4.338 30 1 GIEF N#Cc1ccc2c(c1)OC=C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568736 DCIZONDNQIUCPG-OFNKIYASSA-N 383.359 4.027 30 1 GIEF C=CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Cl 587890192 UUVDZUVPCTXNMT-UHFFFAOYSA-N 393.701 4.481 30 1 GIEF COc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587893549 XERCYMDMFSGBSA-UHFFFAOYSA-N 380.246 4.160 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccn1S(=O)(=O)c1ccc(C)cc1 587919624 RGCLVCSBSDGSMG-UHFFFAOYSA-N 385.872 4.095 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(N3CCOCC3)sc2c1 587921447 YZOUGNRSJMDWPB-UHFFFAOYSA-N 384.888 4.195 30 1 GIEF CC1(C)[C@H](CC#N)C[C@@H]1[C@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715864 POWLWQHBGQPPMR-WEYDICRYSA-N 398.400 4.235 30 1 GIEF O=C(/C=C/c1nccn1-c1ccsc1)/C=C/c1nccn1-c1ccsc1 1857652214 PHCCLJXQUMRBCG-ZPUQHVIOSA-N 378.482 4.477 30 1 GIEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O 2356334371 FHZXTBYGLVPEAT-WAPOTWQKSA-N 390.520 4.117 30 1 GIEF CC[C@H](C)C[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356566455 HPXFIIBNZHDRNG-VGWMRTNUSA-N 380.481 4.203 30 1 GIEF C=CC(C)(C)c1cccc2c(C=CNC(=O)[C@@H](C(C)C)N(C)C(C)=O)c[nH]c12 2356717211 KIEYKCOFHFINQI-OAQYLSRUSA-N 381.520 4.221 30 1 GIEF CCOC(=O)c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1 586909678 HTTQGTOGSFSLEP-QFIPXVFZSA-N 398.503 4.389 30 1 GIEF C=C(C)COCCNc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1 587384995 ATCISEWOJLSPJA-QHCPKHFHSA-N 380.488 4.462 30 1 GIEF C[C@H]1c2ccccc2CC[C@@]12c1ccc(B3OC(C)(C)C(C)(C)O3)c3c1CCN32 963155467 HBUQWPISWQEJSV-LMKMVOKYSA-N 387.332 4.307 30 1 GIEF Cn1/c(=N/NC=C2CCC/C(=C/c3ccccc3)C2=O)sc2ccccc21 1857586175 LWSYDYJBTLKCDY-UHVVSBGTSA-N 375.497 4.366 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1C=C1[C@H](O)NC(=C)[C@H]1O 2356696920 ZSSGNSMUVLNPGE-GGAORHGYSA-N 378.516 4.320 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3cc(F)cc(F)c3)ccn2)cc1 72102340 QQMCWJWVTXSNEV-UHFFFAOYSA-N 399.397 4.476 30 1 GIEF CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894415 IQLGEFHEJJUCTA-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C)ncc(I)c1C 587917586 NDGAJDBWLDRCKP-UHFFFAOYSA-N 397.643 4.365 30 1 GIEF C[C@]1(C#C[Si](C)(C)C)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21 962962629 SUOBSMCERMFCGV-GOSISDBHSA-N 381.514 4.453 30 1 GIEF COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1OC 1911574005 GXSCQEBYCYPUGE-CZCYGEDCSA-N 396.439 4.344 30 1 GIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1Cc1ccccc1 13816969 PCUFYBTVHKXEED-XMMPIXPASA-N 393.483 4.250 30 3 GIEF O=C(/C=C/c1ccccc1)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1 2411899 MODRVRCYAPYIFZ-QXDWNANASA-N 381.431 4.242 30 1 GIEF CC(C)[C@@H](C(=O)O)[C@@H]1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 49784213 XRZYVSLYHSCKMQ-CUOXCHRPSA-N 399.331 4.406 30 1 GIEF COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)c(Cl)c1 66156884 FRIFUPRPQZWQRD-APSNUPSMSA-N 386.816 4.336 30 1 GIEF CCOC(=O)c1ccc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2c1 587229719 BXVQFVJBBPORAW-UHFFFAOYSA-N 397.438 4.285 30 1 GIEF N#C[C@@H]1c2ccccc2C[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587331634 BGOJTUDDRRRMOV-SFLYRZDNSA-N 385.394 4.492 30 1 GIEF C=CCc1cc(CN(C)C)c(O)c(-c2cc(CC=C)c(O)c(CN(C)C)c2)c1 1857575529 WCYOOIQZNLLDNU-UHFFFAOYSA-N 380.532 4.345 30 1 GIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@H]12 2356488243 GDFFKFZGNXTLCE-AZJNXZCVSA-N 392.536 4.389 30 1 GIEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@H](O)[C@@H]32)O1 2356548703 BAFWSRLHCKLKHU-QPJJPFRUSA-N 383.536 4.331 30 1 GIEF COc1ccc(C=CC(=O)c2cc(OC)c3c(c2O)C=CC(C)(C)O3)cc1OC 2356664390 SPRVETRFINSEAB-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF CC(C)N(C[C@@H](O)COc1ccc(/C=C/C(=O)c2ccccc2)cc1)C(C)C 28891083 HYYLLMYUYIRUIE-OWSFEGEDSA-N 381.516 4.441 30 1 GIEF COc1cc(-c2nc(CN(CCC#N)C3CCCCC3)co2)cc(OC)c1OC 72102858 NUFHCYSVIMILIM-UHFFFAOYSA-N 399.491 4.416 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)O2 587383694 ZWUWDIQWTVWOFO-FUHWJXTLSA-N 378.325 4.318 30 1 GIEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)o1 587733980 QHLVOSAAKGOKHI-MLCYQJTMSA-N 377.257 4.490 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587824100 UDMZGQITHLITAL-WYRIXSBYSA-N 378.285 4.429 30 1 GIEF C=C(C)[C@@H](O)CCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1 2356537231 KRZPNZMYDKLKPQ-SFHVURJKSA-N 396.439 4.400 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](OC(C)=O)C(C)=CCC=C(C)CC[C@@H]2O 2356705077 SWIRISSVHVYDLI-IIZPIQPGSA-N 376.493 4.014 30 1 GIEF C=CCN(c1nccc(-c2c(OC)cc(OC)cc2OC)n1)C(C1CC1)C1CC1 26183645 WDVKULHHTGSZFQ-UHFFFAOYSA-N 395.503 4.350 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 119076846 BSNZFQANPMIOIU-SHVOLHJLSA-N 386.624 4.122 30 1 GIEF C=CCc1cccc2nc([C@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c12 587036988 CNUPFOTZJAVIDL-LBPRGKRZSA-N 379.489 4.039 30 1 GIEF CCOc1ccccc1[C@](N)(c1nc2cc(C#N)cc(Cl)c2[nH]1)C(F)(F)F 587092836 NWNMJQDNCZSUTI-KRWDZBQOSA-N 394.784 4.251 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706516 QGIXGMJQUNGFHZ-NZFNHWASSA-N 391.067 4.146 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cccc(F)c2)N1 587736099 YTSRGIYPLVQWTR-BBATYDOGSA-N 377.232 4.419 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc([C@H](C)NC(=O)OC(C)(C)C)[nH]1 587910927 ZMQADYYYFUWIFH-LBPRGKRZSA-N 375.856 4.057 30 1 GIEF COc1cc([C@]2(C)NCCc3c(Cl)cc(Cl)cc32)ccc1OC[C@@H]1CO1 963124508 QSCUHECZDUGAKS-XOBRGWDASA-N 394.298 4.189 30 1 GIEF C=C1C[C@H](O)[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356484264 ORHFVOVQFQAECH-RUOSDFBUSA-N 378.509 4.110 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C(C)[C@H](C(C)=O)[C@H]1C#Cc1ccccc1 169715391 HCRHGKQPRGMFIK-FGZHOGPDSA-N 385.463 4.308 30 1 GIEF CC(=O)OC/C=C(\C)CC[C@@H]1O[C@@]1(CO)CCC[C@@H](C)C(=O)/C=C(\C)C(C)C 523042407 PKKRYMVSMVOUNK-GDXSANQXSA-N 394.552 4.384 30 1 GIEF biogenic CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587041580 ZAUWCOSIVAJHFR-ZDUSSCGKSA-N 398.410 4.436 30 1 GIEF COC(=O)c1cc(Br)c2[nH]c(-c3cccc([C@H](C)C#N)c3)nc2c1 587186941 AYTWDDSRGAVMTF-SNVBAGLBSA-N 384.233 4.406 30 1 GIEF C=CCSc1nnc(NC(=S)Nc2ccc(Br)cc2)s1 1857535251 YSUFXUFZWJMCAA-UHFFFAOYSA-N 387.353 4.388 30 1 GIEF NC1(c2ccc(-c3nc4cc(C(=O)NO)ccn4c3-c3ccccc3)cc2)CCC1 113656408 DRBMEYLWCNBQFV-UHFFFAOYSA-N 398.466 4.125 30 1 GIEF FC(F)=C(C[C@@H]1CCCN1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587088344 LKYWBBHPZZTWNK-ZETCQYMHSA-N 382.283 4.362 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C2=C(OC(C)(C)CC2)c2ccccc21 587413167 QGFJVFIDZVUSIE-XMMPIXPASA-N 389.451 4.321 30 1 GIEF CCCc1c(O)ccc2c1O[C@]([C@@H](CCC#N)C(=O)OC)(C(C)(C)C)CC2=O 587466703 BACYHHVZDNWCEW-KSFYIVLOSA-N 387.476 4.188 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1cnco1 587879185 LSWJOSXJBVRHLT-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF Cc1ccc(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893224 NYRHUIICVSLDMR-UHFFFAOYSA-N 382.237 4.485 30 1 GIEF CC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894054 QMZONPRCUDCNJP-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2cccnc2)NC(=O)N1C 1772589426 NHZFWUYOYJCAKK-IBGZPJMESA-N 387.468 4.204 30 1 GIEF CC(=O)OCC=C1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857622934 NLUGGDMYWGAERB-TVHFUECYSA-N 386.532 4.225 30 1 GIEF COc1cc(C(=O)O)c(O)c2ccc3c(c12)C=C1C(=C(C)C(C)=O)CC[C@@]1(C)O3 2356566826 WDCDWNXBGWEULT-HSZRJFAPSA-N 394.423 4.486 30 1 GIEF N#Cc1ccc(Cn2ccnc2)cc1[S@@](=O)c1ccc(Cl)cc1Cl 28256508 CCUIQJNXNTVBTI-XMMPIXPASA-N 376.268 4.277 30 1 GIEF C=Cc1cc(OCC(C)C)ccc1Oc1ncc(C#C[C@H](C)NC(C)=O)s1 28821892 UGPIRPXTHBVUDE-HNNXBMFYSA-N 384.501 4.489 30 1 GIEF CC(=O)O[C@]1(C)[C@H](OC(=O)C/C=C(/C)O)CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]12 238776677 DUYFFLWLBXAJRY-ITUVECBOSA-N 392.492 4.188 30 1 GIEF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(C#N)cc(Cl)c2[nH]1 586974666 XABWIXKYZNOOOV-KRWDZBQOSA-N 384.892 4.199 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1ccc(Br)cc1)O2 587370076 BFHPNXSYODXERZ-BEFAXECRSA-N 385.261 4.371 30 1 GIEF CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1 2356422652 GPQHXYCUPVMFQJ-GSPCLOLRSA-N 382.585 4.408 30 1 GIEF CCCCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@]2(C)CCCC(C)(C)[C@@H]12 2356822366 FUVUCMYIQQWPPW-BAJOOJPFSA-N 392.536 4.319 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/C)c1ccc(C(F)(F)F)cc1 103192860 VVVRJMOYSCZHAI-BMLZXRGUSA-N 394.393 4.080 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C\[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 195498851 AJOILXIULYOGMB-NIHDNAJWSA-N 387.520 4.127 30 1 GIEF C[C@]1(c2ccc(F)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559684 YXNDZGUOVNEXDP-DENIHFKCSA-N 375.355 4.280 30 1 GIEF COc1ccccc1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587566672 ACUAGIXFMRVLCD-OFNKIYASSA-N 387.391 4.172 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2c(Cl)cccc12 587890410 FPXGOMRMKPGKRQ-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(F)cc1[C@H](N)COC(F)(F)F 587914866 PFFUFMDLXDSHBA-MRXNPFEDSA-N 387.760 4.424 30 1 GIEF CC(C)Nc1nc(C#N)cnc1N1CCC([C@H](F)c2ccc(F)cc2F)CC1 1857561070 QENDOAGTFPJVJN-SFHVURJKSA-N 389.425 4.374 30 1 GIEF CCCCCCCCCCCCCC=C[C@H](O)[C@H](N)COP(=O)(O)O 2356738216 DUYSYHSSBDVJSM-MSOLQXFVSA-N 379.478 4.041 30 1 GIEF CN(C)c1ccc(C#Cc2ncnc(N(C)C)c2-c2ccc(Cl)cc2)cc1 28646478 ZLLBYUCAMSIGFF-UHFFFAOYSA-N 376.891 4.329 30 1 GIEF Cc1noc(C)c1-c1ccc2c(Nc3ccc(C#N)cc3)c(C(N)=O)cnc2c1 45324127 CYKCDXBUONEHIT-UHFFFAOYSA-N 383.411 4.221 30 1 GIEF N#Cc1ccc(N2CCN(CC[C@H](O)c3csc4ccccc34)CC2)cc1 71294263 IANRROVFSPTZDU-NRFANRHFSA-N 377.513 4.019 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCF)cc2)cc1 71315752 FXHMYNASLVDCPX-YDWXAUTNSA-N 383.463 4.413 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)/C(C)=C/C/C=C(\C)CC[C@H]2OC(C)=O 210427131 FYHZAJMWZNMCLN-CREWKPRJSA-N 376.493 4.014 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(OCC#N)c2)N1 587734751 SXEMCIZKTBGXKS-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF O=Cc1nc2ccccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879976 AFKGTSVLKZQJSE-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF O=C1C(O)=C([C@@H](NCc2ccccc2)c2ccccc2O)C(=O)c2ccccc21 653873010 SXDWAISNZRQGAJ-NRFANRHFSA-N 385.419 4.114 30 1 GIEF CC1=C(CC(=O)c2ccco2)C(=O)c2ccccc2[C@]12NCCc1c(C)ccnc12 963068261 KHZKDSNCZSCGIP-RUZDIDTESA-N 398.462 4.158 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2-c2ccc(S)cc2)cc1 1857598224 CCPCZMBTPHIIHC-KPKJPENVSA-N 382.448 4.111 30 1 GIEF N#Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1 29563169 VKLJXWNPKZRZMV-UHFFFAOYSA-N 392.422 4.406 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(Oc3nccs3)cc2)s1 36185018 ZZTVAUQUVGPPAR-LBPRGKRZSA-N 385.470 4.060 30 1 GIEF Cc1[nH]c2ccccc2c1[C@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1 49068365 SDBLMAGBFSJKHB-SJFMBGHLSA-N 389.499 4.375 30 1 GIEF C=CCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(C)=O)c1 96910664 KMTFWYYZANRNFV-DRPNJFNCSA-N 378.453 4.385 30 1 GIEF COc1cccc2c1C(=O)C(NCc1ccc(C(F)(F)F)cc1)=C(C)C2=O 103221000 USOGAYFQINNXQP-UHFFFAOYSA-N 375.346 4.157 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(S)oc2c1 587895199 BPOXVROVFMFICH-UHFFFAOYSA-N 391.279 4.134 30 1 GIEF COc1ccc2[nH]cc(/C=C(\C)C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1 653909244 IZEGIKYSUKGHAC-MDWZMJQESA-N 381.428 4.489 30 1 GIEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)O 2356569895 TWVOYMZVGMHUFF-OSZJIOELSA-N 376.493 4.319 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](C(=O)OCC)C(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@H]12 2356803660 XHZJXBNXKDBTKH-IFUXXNRASA-N 388.504 4.278 30 1 GIEF C=C(CCC=C(C)C)[C@H](O)Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 15120689 VGLKZKNLQQGYHR-GOSISDBHSA-N 382.456 4.240 30 1 GIEF biogenic COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccccc1F 28871174 HDRHSIPHINDINZ-CMDGGOBGSA-N 399.462 4.254 30 1 GIEF N#Cc1nc(CCCNc2ccccn2)cc(-c2cccc(C(F)(F)F)c2)n1 64528298 CXDMEJPMIGCWHH-UHFFFAOYSA-N 383.377 4.474 30 1 GIEF COCCN(/C(=N\O)c1cccnc1Oc1ccccc1SC)C(C)C 72181794 PXTFTHVLOUXUAW-UZYVYHOESA-N 375.494 4.088 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(F)c2)c(O)c1Br 103201830 PLJARDJYNGHHCS-VOTSOKGWSA-N 381.197 4.207 30 1 GIEF COc1cc(/C=C/C(=O)CC(=O)/C=C/c2cncc(C(F)(F)F)c2)ccc1O 145422748 ATCIEJDZYUHJFC-BUSIMMOISA-N 391.345 4.070 30 1 GIEF CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1 2356295781 YFNWQJFEZDDBTK-UHFFFAOYSA-N 381.428 4.314 30 1 GIEF C=CCCC(=O)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1 206039946 PSTDGDHFNPWLMP-HXKBJWFLSA-N 394.559 4.251 30 3 GIEF C=CCN(CC=C)C(=O)c1c(CC)nc2n1CCN2c1c(C)cc(C)cc1C 28332108 BXWBQVPIJIGVCQ-UHFFFAOYSA-N 378.520 4.337 30 1 GIEF CC(C)C/C(=N\NC(=N)N)c1cc(Cl)ccc1OCc1ccc(F)cc1 28888898 FAEXFYFMKLSXBK-JJIBRWJFSA-N 376.863 4.291 30 1 GIEF N=C(N)c1ccc(/C=C2/CCCCC/C(=C\c3ccc(C(=N)N)cc3)C2=O)cc1 34633574 SCZBXBBBMCBNSK-TVGQLCNQSA-N 386.499 4.255 30 1 GIEF CCCCN(CCCC)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 43073429 CGTJVKNEPRGCLT-VGLIXDPASA-N 381.904 4.008 30 1 GIEF Cc1ccccc1NC(=O)C[C@@H](CC(=O)NO)c1ccc(Cl)cc1Cl 103232224 GHBIDKBUABPVHK-LBPRGKRZSA-N 381.259 4.310 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@@H]([C@@]2(O)Oc3cccc(C)c3C2=O)[C@@H]2[C@@H](C)CC[C@H]12 238753524 BUBPXJDSIOFMJL-XXNBDLMXSA-N 398.499 4.209 30 1 GIEF C(#Cc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)co1)c1ccccc1 586903422 QCBXETTVQFSMPO-UHFFFAOYSA-N 383.451 4.055 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cc(Cl)ccn2)N1 587700000 LFIRBAMASPYILM-DYZYQPBXSA-N 394.675 4.328 30 1 GIEF CN1CCOc2cc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cnc21 963185549 FJTICWNTNLCONH-LADGPHEKSA-N 396.494 4.123 30 1 GIEF CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(C#N)cc3)cc2)ccn1 1772571546 STUFYFFRPMDWBJ-IZZDOVSWSA-N 383.407 4.001 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 13651834 CRSWDONUEPIGLJ-DHTYWXIKSA-N 382.500 4.300 30 1 GIEF CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(OC(=O)CCCCC)cc12 13741865 KWAVCRZRLQCJQX-MFKUBSTISA-N 385.512 4.082 30 1 GIEF C#Cc1cccc(Nc2ncnc3[nH]c(C(=O)c4cc5ccccc5[nH]4)cc23)c1 82155409 CGISEMWDKJPLDM-UHFFFAOYSA-N 377.407 4.395 30 1 GIEF CCN(Cc1ccccc1)C(=O)c1cnc(N(C)CC)nc1-c1ccc(C#N)cc1 82159896 NIHAMYSRCXFHOA-UHFFFAOYSA-N 399.498 4.134 30 1 GIEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@@H](O)CCCC3)CC2 101118193 LPLBLTITXDCEAW-SGSZHJQISA-N 380.488 4.182 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(O)cc1Cl 103931786 PBKZSMZCCWQXDT-GMQRBVGNSA-N 391.851 4.426 30 1 GIEF CCCCCC/C=C\CCCCCCC[C@H](O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1 138990059 GPQHXYCUPVMFQJ-LKWVDPMNSA-N 382.585 4.408 30 1 GIEF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3ccc(C#N)cc3)c2cn1)c1ccccc1 205425421 JSLLNAWKOHGZTK-CQSZACIVSA-N 382.427 4.379 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](C(F)(F)C(F)(F)C(F)(F)C(F)F)O2 587382785 SFSINJARGBXFPU-SECBINFHSA-N 377.231 4.082 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)F)c(OC)cc1CC#N 587915459 RUSFUAAFZWXXMH-UHFFFAOYSA-N 377.774 4.424 30 1 GIEF CCCCCCNC(=O)c1cc(C#Cc2cc(OC)ccc2OC)ccc1OC 1662724 DXQMNKPAGXVWAH-UHFFFAOYSA-N 395.499 4.422 30 1 GIEF C=C(C)C[C@@H](O)C/C(C)=C/COc1cc(O)c(C(=O)c2ccccc2)c(O)c1 14775924 QDLLLVHQQOHZHP-QJKHOBJASA-N 382.456 4.371 30 1 GIEF biogenic,in-vitro C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O 85891501 TWVOYMZVGMHUFF-GWGYVQKDSA-N 376.493 4.319 30 1 GIEF CCOC1=C/C(=C\[C@H](C#N)c2nc(-c3ccc(C)cc3)no2)C=C(Cl)C1=O 169692376 MVPRAGAOFAMPDZ-JEMSNHSXSA-N 381.819 4.204 30 1 GIEF C=C1[C@@H]2CC[C@H]3[C@@]45CCC[C@](C)(CN6CCO[C@@H]64)[C@H]5CC[C@]3(C2)[C@@H]1OC(C)=O 238769639 YHPDTHOCMSACJY-QBDLSBSASA-N 385.548 4.149 30 1 GIEF Cc1c(-c2nc3cc(Cl)nc(C#N)c3[nH]2)cc(Br)cc1[N+](=O)[O-] 586979646 HIPDMOAIERMTPN-UHFFFAOYSA-N 392.600 4.129 30 1 GIEF N#Cc1cc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2cc1C(F)(F)F 587042407 TVGJLARGECBIGS-IAGOWNOFSA-N 388.418 4.400 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349925 QUZSYVHONYNLSJ-RFWXGWTQSA-N 398.430 4.404 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(N4CCCCC4)cc3)c(C#N)c2c1 587650766 CYFXSUZMXUHRRG-UHFFFAOYSA-N 379.485 4.100 30 1 GIEF CCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C#N 587877984 WXTGHXCJEFQUMY-UHFFFAOYSA-N 386.282 4.007 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc([C@H]3CCCN3)n2)cc1 587906377 CONIORJQDLOQQV-GOSISDBHSA-N 379.847 4.223 30 1 GIEF COC(=O)c1cc(Br)c2[nH]c(/C=C/C(=O)c3ccc(C)cc3)nc2c1 587967446 NOJZCGYBFIMPCN-BQYQJAHWSA-N 399.244 4.317 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@H]([C@]2(O)Oc3cccc(C)c3C2=O)[C@@H]2[C@@H](C)CC[C@H]12 2356451332 BUBPXJDSIOFMJL-SSJYLPDOSA-N 398.499 4.209 30 1 GIEF CC=CC1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@H]3C2=CO1 2356544782 CWVIMHNAZVLFBM-XJUOHMSHSA-N 384.472 4.347 30 1 GIEF CCCCC[C@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)NS(C)(=O)=O 2356684556 UPGGGACSUDOHOT-WOJBJXKFSA-N 397.581 4.419 30 1 GIEF C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@@]312 6482763 ATLJNLYIJOCWJE-GBXHWQOESA-N 384.516 4.258 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(C)=O)[C@@H]1C#Cc1ccccc1 26578856 GJHYUVGBLVHQNH-NRFANRHFSA-N 385.463 4.095 30 1 GIEF O=C1CCCN1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21 26729121 ADSXEVNFXCBGJC-UHFFFAOYSA-N 397.290 4.374 30 1 GIEF CC1=C2NC[C@@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 58666230 WKVCWVDKNDNMPA-UGCBEVCYSA-N 386.580 4.206 30 1 GIEF C#CCN1[C@@H](Cc2ccccc2)C(=O)O[C@H](C2CCCCC2)[C@@H]1/C=C/C1CC1 95784857 QSLZKDDZPNENFZ-AHJXTGIOSA-N 377.528 4.373 30 1 GIEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1/C=C1/NC(=O)[C@@H](C)NC1=O 238746743 YCCLECFRSYOPML-OOWUWCJESA-N 391.515 4.116 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)cc(C#N)cc2F)N1 587719585 LHVGQBOGLRBVQR-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1oc(C(C)(C)C)nc1C#N 587868841 UUQIKGGTGBDGGG-UHFFFAOYSA-N 391.353 4.119 30 1 GIEF CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CC)n1 587882098 LFVZIXODMIDIAU-UHFFFAOYSA-N 375.299 4.224 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(Cl)cc1[N+](=O)[O-] 587899774 GUZBTPDCGLQJQC-UHFFFAOYSA-N 380.183 4.097 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)cn(Cc2ccc(C)cc2)c1=O 587912033 DENXSPSTJAOAPB-UHFFFAOYSA-N 391.854 4.079 30 1 GIEF CC(=O)O[C@@H]1[C@H](C(C)C)CCC(C)=CC[C@H](OC(=O)C=C(C)C)[C@@]2(C)O[C@@H]12 2356604159 OUBHKYCABIAIDI-QHGDMDKLSA-N 378.509 4.356 30 1 GIEF C=CC(C)=CC[C@@]1(C(=O)O)[C@H]2CC[C@@H]3O[C@]3(C)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1C 2356626611 DHCIRWVQBPTPMQ-GMYVLAPFSA-N 376.493 4.125 30 1 GIEF C=C(O)OCC(=CC)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@H]21 2356781758 BWEDGPMGFLZDML-VAMGGRTRSA-N 388.460 4.065 30 1 GIEF COc1c([C@@H](CC=C(C)C)OC(=O)C=C(C)C)cc(O)c2c1C(=O)C=CC2=O 14618201 JALQZGOUHSRIIE-GOSISDBHSA-N 384.428 4.243 30 1 GIEF biogenic C/C(O)=N\c1ccc(-c2nnc3ccc(-c4cccc(C(=O)N(C)C)c4)cn23)cc1 82082565 ZFLWBQOCNZJESN-UHFFFAOYSA-N 399.454 4.373 30 1 GIEF CCN(CC)CC/N=C(\O)c1csc([C@H](O)c2ccc(C(C)(C)C)cc2)n1 82083885 IIBTXTHNHSZWNM-GOSISDBHSA-N 389.565 4.169 30 1 GIEF C=CCN1C[C@@H]2[C@@H](COc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1 84641261 KFKIAKKYXSHUCB-OTNCWRBYSA-N 392.543 4.225 30 1 GIEF CCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O 95909277 YXLYXAOUYJPPAX-BAGYTPMASA-N 382.541 4.240 30 1 GIEF biogenic,in-vitro C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)c1cccnc1Cl 103202570 VTSWFAJYAHZUBP-OGQYYXSUSA-N 389.879 4.204 30 1 GIEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC 103543530 NAAIYBJOGNTPHV-XKXPVHLMSA-N 385.460 4.465 30 1 GIEF N#Cc1ccc2[nH]cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587586765 DHXAJHIAGGHFFG-NZQKXSOJSA-N 382.375 4.448 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)ccc(C#N)c2F)N1 587719391 LEIAWAPVZYIMOC-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF CN1CC[C@H](CCCC#Cc2ccccc2Cc2ccccc2)[C@@H](C(=O)O)C1 653735547 KIPFKDFYXKFDDJ-UPVQGACJSA-N 375.512 4.452 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356448412 CJMOMVNHRUTOJX-JCQPUDPBSA-N 380.440 4.043 30 1 GIEF CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 71331165 VUTLRNRUJBCLTP-VGOFMYFVSA-N 383.400 4.211 30 1 GIEF CCc1ccc2[nH]c(=O)c([C@H]3c4ccc5cccnc5c4OC(=N)[C@@H]3C#N)cc2c1 169687551 GBGDQKFRVGAEHV-UYAOXDASSA-N 394.434 4.280 30 1 GIEF O=C1c2ccc(O)cc2O[C@]2(C(=O)C=Cc3ccccc32)[C@H]1c1ccc(F)cc1 587355439 USXCLMVPUIGJAF-LADGPHEKSA-N 386.378 4.382 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)cc1N1CCN(C)CC1 587900715 QCNQYXOSMDWEPA-UHFFFAOYSA-N 375.299 4.154 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3[C@@H]21 2356383990 HULWPVGCNGVHFZ-DWLCIJQDSA-N 388.504 4.493 30 1 GIEF C=C1C[C@H](OC(=O)C=C(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@@H]2OC(C)(C)O[C@@H]12 2356416990 MQINPODEJJHMGZ-VHMPMMQGSA-N 392.536 4.148 30 1 GIEF Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1 1154762 NTVWKXIFLUEAAW-ZRGSRPPYSA-N 389.434 4.286 30 1 GIEF C=CC(C)(C)c1c(O)cc(O)c2c(=O)c(OC)c(-c3ccc(OC)cc3)oc12 28472890 RVASISYJOGEBHB-UHFFFAOYSA-N 382.412 4.352 30 1 GIEF C/C=C/C(=O)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40979602 HHNDBIRJOUXEKG-DUXPYHPUSA-N 383.249 4.219 30 1 GIEF CCC#CCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC 49785596 JFRUYRVLBXFOOB-WYMLVPIESA-N 393.439 4.228 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1cccc(F)c1 95871858 VGQBVJHJJAHLBS-VABKMULXSA-N 390.458 4.276 30 1 GIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1n1cc(C2CCCCC2)nn1 96904726 DNRCXULLPXOXGG-OAQYLSRUSA-N 377.444 4.009 30 1 GIEF OCCN1[C@H]2CC[C@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 101993146 ZYVICWDLYJLRES-FKBYEOEOSA-N 384.907 4.421 30 1 GIEF N#Cc1cc2nc([C@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1C(F)(F)F 587174822 MLNROAUMGLJURR-CQSZACIVSA-N 387.340 4.316 30 1 GIEF Cn1cc(-c2[nH]c3cccc(F)c3c2-c2ccccc2)cc1/C=C/C(=O)NO 587635681 LKAMWBZBAFOIEW-ZHACJKMWSA-N 375.403 4.498 30 1 GIEF CCc1ccc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878402 BJMZLKTXIUHNSF-UHFFFAOYSA-N 376.283 4.275 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccncc1-c1cccnc1 587879174 LPXGYXDDJXHXHT-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF CCOC(=O)C(Cl)=NNc1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906832 UMYGRRLWMMXLSN-UHFFFAOYSA-N 391.254 4.276 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1C#N 587917698 QETAJCGPKBCKFE-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccncc1)N2 4199514 ULZUJTUWUGUISG-HXUWFJFHSA-N 377.444 4.090 30 3 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 8674064 WMGWWFHPPNGBBT-HHBAMQEJSA-N 376.493 4.014 30 1 GIEF C/C=C/C(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179812 NOQBZNLQOLTOSZ-DKRLNXSXSA-N 384.428 4.156 30 1 GIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]3N4)cc2)c1 100106746 PICHFSVJGUWGSW-BKFWDETESA-N 385.511 4.072 30 1 GIEF CCCCCN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 144713189 SKDZTSAUZMRMOV-ZHACJKMWSA-N 386.540 4.163 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1C 587876244 BESRDMFBXDIYSZ-UHFFFAOYSA-N 376.283 4.329 30 1 GIEF CCn1ncc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884467 LRXVQIWEUAAPPV-UHFFFAOYSA-N 386.282 4.073 30 1 GIEF CCCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889850 CJYTWGOWENNKAD-UHFFFAOYSA-N 391.298 4.278 30 1 GIEF O=Cc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893381 QUUMMUXRTJMCHI-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(/C=C\C(=O)O)cc2F)c1 587916930 YUMANTZIXHTEGC-WTKPLQERSA-N 396.805 4.171 30 1 GIEF N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4cccc(F)c4)CC3)ccnc12 1772624619 YPARZKBHGSVSFI-WGSAOQKQSA-N 389.430 4.366 30 1 GIEF C=CC[C@H]1C[C@]2([C@@H](C)Cc3c(F)cc(OC)c(F)c3F)OCOC2=CC1=O 1857554438 NCWXWMXFMRPVLH-JOOBJXAISA-N 382.378 4.083 30 1 GIEF N#Cc1ccc(-c2sc(C3CCCCC3)nc2C(=O)N2CCOCC2)cc1 1857602487 VOONLGOBJMQHCL-UHFFFAOYSA-N 381.501 4.202 30 1 GIEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3 2356406156 OPFVUKGFDOGFHA-LQKAOHFFSA-N 386.532 4.044 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1[C@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 2356542860 BEUISPQINCMAIF-JYLXEMOASA-N 376.493 4.174 30 1 GIEF COc1cc(OC)nc(Nc2c(C#N)c3nc4ccccc4n3c3ccccc23)n1 1653326 PHLMRPAWBLWAKK-UHFFFAOYSA-N 396.410 4.063 30 1 GIEF O=C1/C(=C/c2ccc(OCCCN3CCCCC3)cc2)COc2cc(O)ccc21 299854191 VTPSSAWAPWSNHA-XDJHFCHBSA-N 393.483 4.306 30 1 GIEF N#Cc1c(-c2ccc(I)cc2)[nH]c2cccc([N+](=O)[O-])c12 587645894 NSWOBZJMICNBLZ-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF Cc1c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1[N+](=O)[O-] 587874690 FVTGFKTWGCDGAR-UHFFFAOYSA-N 391.254 4.115 30 1 GIEF O=Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587892589 URJOZYHTMDBPRV-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF C=CCC[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963162745 YSVDGVMLOIMKKX-QHCPKHFHSA-N 380.488 4.166 30 1 GIEF CC1=CC(=O)/C(=C(/C)Nc2ccc3cn(Cc4ccc(C)cc4)nc3c2)C(=O)O1 1857547160 HERCDYPYZYPLDA-CJLVFECKSA-N 387.439 4.109 30 1 GIEF C=C1CC[C@H]2[C@@](C)([C@@H](O)C[C@H]3[C@]4(C)CC[C@@H](C(C)C)C4=CC[C@@]32C)[C@H](O)[C@H]1O 1857560039 NGAYUCRULVOMER-NKJUQTNKSA-N 388.592 4.470 30 1 GIEF COc1cc([C@@H]2C3=C(N=C(C)[C@H]2C#N)c2ccccc2C3=O)cc(OC)c1OC 5690709 VVZAJUJVVXRCFX-APWZRJJASA-N 388.423 4.018 30 1 GIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)cc1C 72186330 NNSYJKFFDKUAKU-UZYVYHOESA-N 389.546 4.397 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(CCC(=O)O)c1 587914449 AXQAYKRCGCZXID-UHFFFAOYSA-N 380.774 4.367 30 1 GIEF C[C@@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356374250 RERIDMXSVNSNNZ-LMSKWTLDSA-N 397.603 4.468 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356584921 XGMCSYYKIOLCAW-JCQPUDPBSA-N 380.440 4.043 30 1 GIEF C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)Nc1cccc2ccccc12 10450266 YWTHXFCZXONJKT-AWEZNQCLSA-N 397.862 4.421 30 1 GIEF CC(=O)O[C@H]1C(=O)C=C(C)[C@@H](CCC2=CC[C@H](c3ccoc3)OC2=O)C1(C)C 238743221 CUEAZXOXMHQMMQ-RLLQIKCJSA-N 386.444 4.077 30 1 GIEF CC1=C2[C@H]3OC(=O)[C@@H](CSc4ccc(F)c(F)c4)[C@@H]3CC[C@@]2(C)C=CC1=O 473111867 BWGYMNPHIRCVOK-UROBGFMISA-N 390.451 4.470 30 1 GIEF Cc1cccc(C)c1[C@]1(C=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813135 BGCFWZWWVIOKLD-DJJJIMSYSA-N 376.269 4.182 30 1 GIEF C[C@]1(c2ccc(OC[C@H]3CO3)cc2)c2ccsc2CCN1Cc1ccco1 962711041 SNHVUOBEUQYSHV-UGKGYDQZSA-N 381.497 4.441 30 1 GIEF C[C@H]1SC(=N/N=C/c2c(-c3ccc(Cl)cc3)[nH]c3ccccc23)NC1=O 1857541548 ZKQLRROHCVQTQH-OHBSIKEHSA-N 382.876 4.430 30 1 GIEF COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cccnc1 1857583664 VZMYMYAVCCFWMF-LBPRGKRZSA-N 394.866 4.136 30 1 GIEF C=CCc1ccc(OCCCc2cn(Cc3ccc(C)cc3)nn2)c(OC)c1 1857631787 GAQKBJXVMSIDJD-UHFFFAOYSA-N 377.488 4.384 30 1 GIEF CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1[C@@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C 137463623 BEUISPQINCMAIF-DGANXPCZSA-N 376.493 4.174 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(Br)s1)[C@@H](C2)C3=O 587449128 BEEOSBFKKFZJLU-APPDUMDISA-N 390.258 4.076 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CCC=O 587877718 SPNVKWMYTCOZIO-UHFFFAOYSA-N 388.294 4.144 30 1 GIEF N#CC1(n2cc([C@@H](NC(=O)c3cc4ccccc4o3)C3CCCCC3)nn2)CC1 95558443 MNRGVDWWKMLBOG-FQEVSTJZSA-N 389.459 4.088 30 1 GIEF CC1(C)[C@H]2CC[C@@]1(C)[C@H](/N=C(\N)Nc1ccccc1I)C2 100653273 IHGPGLBRYYVGAG-KHIZAZIESA-N 397.304 4.233 30 1 GIEF CCc1nc(N)nc(N)c1C#C[C@@H](C)c1ccc(-c2ccc(C)cc2)cc1OC 169307128 HJJQQSDJQRBMDD-MRXNPFEDSA-N 386.499 4.343 30 1 GIEF COc1cc(F)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893107 LQYBQHGOZLIZEJ-UHFFFAOYSA-N 380.246 4.160 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1O 587914367 BYNDYCPJYNHEMI-UHFFFAOYSA-N 387.697 4.261 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncc(C)cc1I 587917701 QGUCTMXUELUUTQ-UHFFFAOYSA-N 383.616 4.056 30 1 GIEF C/C(=N/N=C1/SCC(=O)N1C(=O)c1ccccc1)c1cccc2ccccc12 1857762715 AVHAUGMZNPHCQV-MKLAWZKCSA-N 387.464 4.336 30 1 GIEF CCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1 43411897 AUYJFLKMCNGWJD-IURSYISVSA-N 378.509 4.116 30 1 GIEF COc1cc(-c2cc(-c3cc(C(C)C)c(O)cc3C)[nH]c(=O)c2C#N)ccc1O 103285352 IYQIIZBZKZBQAW-UHFFFAOYSA-N 390.439 4.432 30 1 GIEF COc1cc2ncc3n[nH]c(-c4ccc(C#N)c(N5CCCC5)c4)c3c2cc1OC 169704843 UCDCMZCVSTXEAI-UHFFFAOYSA-N 399.454 4.267 30 1 GIEF CC(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@H](C=O)[C@@H]2[C@@H]1OC(=O)/C=C/c1ccccc1 238741554 VPYYXCQUPJYKIT-WEZDUWDZSA-N 384.516 4.270 30 1 GIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(N[C@@H](C)C(=O)O)C1=O 473151232 OKZQDFQRLXLQDJ-LKRGWDPISA-N 399.531 4.200 30 1 GIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(c1ncc[nH]1)c1ccco1 963190319 FOECTRQTRMESOW-XUZZJYLKSA-N 380.451 4.418 30 1 GIEF O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2-c2ccc(Cl)cc2)C1 1857609317 VMTVICIZURFRJC-UEIZDATPSA-N 386.879 4.154 30 1 GIEF CC(C)n1cc(C2=C(c3cn(C)c4ccccc34)C(=O)N(O)C2=O)c2ccccc21 1857652175 DQMTUDZOBTYFRY-UHFFFAOYSA-N 399.450 4.383 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC[C@@H](C)CCO 2356552101 DAKZDANVMKUEPB-XRNMXHNPSA-N 394.552 4.279 30 1 GIEF C=C(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]2(C1)C(C)=CC(=O)[C@@H](OC(C)=O)[C@H]2C 2356663104 STNSQOPWOKONNX-STTWETDUSA-N 376.493 4.014 30 1 GIEF Cc1ccccc1[C@@H](Oc1cc(OCc2ccnc(F)c2)ccc1C#N)C(=O)O 13558061 GSJIZNKEIYNECC-OAQYLSRUSA-N 392.386 4.185 30 1 GIEF CCCCCCCC[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 139364127 PFYSYVJVRRSPAP-NBMJBFSESA-N 383.529 4.017 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)nc2ncnn12 207618102 VKXBIRIJTWMMIR-UHFFFAOYSA-N 381.399 4.020 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCCF)cc1 587892610 VQUQKBXTYCJDMO-UHFFFAOYSA-N 394.273 4.442 30 1 GIEF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)ccc3OC[C@@H]1C#N)N(C)[C@H](C)C2 962626778 NBITZWHBUUVFOC-QOAZOABKSA-N 398.890 4.009 30 1 GIEF N#Cc1cccc2c(O[C@H]3CC[C@H](NC(=O)c4ccc(F)cc4)CC3)ccnc12 1772585446 JQWACGAKOYFPLO-WGSAOQKQSA-N 389.430 4.366 30 1 GIEF Cc1cc(Nc2ccc(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 1772648943 BJPFVDSFTHGSCR-UHFFFAOYSA-N 379.239 4.353 30 1 GIEF C=C1CC[C@H]2[C@@](C)(C(=O)OC)[C@@H](OC(C)=O)CC[C@]2(C)[C@@H]1CC[C@@H](C)CCO 2356552100 DAKZDANVMKUEPB-XALDMTJYSA-N 394.552 4.279 30 1 GIEF C#CCN(Cc1ccc(O)c2ncccc12)C1CCN(Cc2ccccc2)CC1 169351269 FXODSBFAYRIMIT-UHFFFAOYSA-N 385.511 4.040 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1coc(-c2ccccc2)n1 587889628 QAWNHXZEUHAKJL-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CCSC1=C(C)[C@@]2(NCCc3c2c(C(C)C)nn3C)c2ccccc2C1=O 962916631 CNFHYZRLCAEMDE-JOCHJYFZSA-N 381.545 4.156 30 1 GIEF C=C1C[C@]23[C@@H]4C[C@@H]1C[C@@H]2[C@@]1(O)CCC[C@]2(C)CN=C4[C@]21C[C@H]3OC(=O)[C@H](C)CC 2356484772 HEZKEWFQOFUDBS-UFQQVWLSSA-N 397.559 4.313 30 1 GIEF COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cc1 13582501 JXHSVQARNSBQLW-UHFFFAOYSA-N 388.515 4.193 30 1 GIEF O=C(CCCCC#Cc1ccc([N+](=O)[O-])cc1)c1ncc(-c2ccccn2)o1 14979986 MEVDGVIDOWUGBW-UHFFFAOYSA-N 375.384 4.440 30 1 GIEF C=C(C)CN(CC)c1nc(NCc2ccco2)nc(Oc2ccc(OC)cc2)n1 82066458 RWUIWGWLHUOGLS-UHFFFAOYSA-N 395.463 4.280 30 1 GIEF CC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O1)/C(=C(/O)C(C)C)C(=O)C(C)(C)C2=O 101665479 IHVZSYWNXZSPFS-YDGRNHKGSA-N 376.493 4.173 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 253665692 FYHZAJMWZNMCLN-FCIYXJNOSA-N 376.493 4.014 30 1 GIEF CCOc1ccc([C@@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587734634 RZRCSUJMCHBNBI-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF COc1ccc2c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)cn(C)c2c1 653909236 HMFAJAJWDFNYRA-RMKNXTFCSA-N 381.428 4.109 30 1 GIEF CC/C(C[C@@H](c1ccccc1)c1c(O)oc2ccccc2c1=O)=N\N=C(/N)S 8684220 ZAQHGBHRLUDRTP-YQCVNYCESA-N 395.484 4.031 30 1 GIEF C[C@@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 42966323 VESPGKBHEWMFHD-ZDUSSCGKSA-N 376.287 4.348 30 1 GIEF O=C1Nc2ccc(OC(F)(F)F)cc2/C1=C1/Nc2ccc(Cl)cc2/C1=N/O 101342040 HAIDAJYANQRPAK-UDKSZPIESA-N 395.724 4.206 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793397 DWUGVRGUPNYTLX-AEDCBLDQSA-N 384.289 4.093 30 1 GIEF COc1ccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587807570 KSSMUCVYEJMSBI-LLJZQGTPSA-N 392.268 4.155 30 1 GIEF CCn1c(CC#N)nc2c(Cl)ncc(C#Cc3cc(Cl)ccc3OC)c21 587911486 JFVUWNBOCAIDEB-UHFFFAOYSA-N 385.254 4.232 30 1 GIEF O=C(Nc1cccc(C#Cc2ccc3nccn3n2)c1)c1ccc(F)c(Cl)c1 1772631292 YUYBOQAVKLQEDF-UHFFFAOYSA-N 390.805 4.174 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)OC(C)=O 2356430064 DLLCYEYTXHAUTA-YVNJGZBMSA-N 376.493 4.302 30 1 GIEF CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CCC(C)=CC(=O)O)C(C)=CC[C@@H]2[C@]1(C)C=O 2356672008 SQTSIZXKPVKBRG-NJKFVAIMSA-N 376.493 4.317 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2C=C(C(C)(C)OC)CC1 2356840666 MTEVTPWNCPZCDS-RPHTVSPISA-N 378.509 4.106 30 1 GIEF COC1=C/C(=C/C(C(=O)c2cccs2)=C2Nc3ccccc3N2)C=CC1=O 103916189 SIRNKTSZOIFKAK-ACCUITESSA-N 376.437 4.276 30 3 GIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)c(Cl)c1)c1cc2ccccc2o1 28086637 XBIGFSCGXPDFQI-UHFFFAOYSA-N 385.228 4.454 30 1 GIEF Cc1cccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@H]2c2ccc(C(C)C)cc2)c1 71319123 FDYSIMGSQYFBBJ-IERDGZPVSA-N 393.483 4.078 30 1 GIEF CC(C)(C)N(O)C(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 100992655 BBNFOUZZPSAHRD-IVUDLBNISA-N 388.552 4.275 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)c1ccccc1OC 103203030 VHKPUROPLTVANG-OFOJQNRDSA-N 384.472 4.165 30 1 GIEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)c(Cl)c2)n1 221831076 SHDFWWLXOQDPGG-BMIGLBTASA-N 378.263 4.287 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(C)=O)[C@@H]1OC(=O)/C(C)=C\C 238772560 SBLLMPJXUCYHMU-AUJNKHEOSA-N 376.493 4.014 30 1 GIEF COc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccccc43)cc2)cc1 473090854 AXIHJSDGKVTVAT-UHFFFAOYSA-N 386.411 4.412 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)c(Cl)c1 587892233 OBXIVEFHZIEXJK-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF C=C1CC[C@@H]2[C@]3(C)CC=C4[C@H](C(C)C)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]2(C)[C@@H](O)[C@H]1O 2356522619 NGAYUCRULVOMER-UTLBECPDSA-N 388.592 4.470 30 1 GIEF CC[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N[C@H]1c1ccccc1 58608767 CMIRZOSWWZPOEV-MODXNYLOSA-N 392.528 4.064 30 1 GIEF CO/N=C(\CCN1CCN(c2ccccc2OC(C)C)CC1)c1ccc(F)cc1 95607761 WVVWYADPMHXTDM-NJNXFGOHSA-N 399.510 4.176 30 1 GIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CNC[C@@H]3N4Cc3ccc(F)cc3)cc2)c1 100105965 ZTZVUROFXCJQSH-QEIWAGNOSA-N 383.470 4.304 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CCC#N)nc1-c1cccs1)O2 587413041 LNHZHNCMIZFHDA-QGZVFWFLSA-N 378.457 4.122 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1cc(C)oc1C(F)(F)F)[C@@H](C2)C3=O 587421412 KQOCQDNLROWEQH-SGTLLEGYSA-N 377.318 4.172 30 1 GIEF CCOC(=O)C[C@]1(c2cccc(C#N)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587502955 GTSMGWNCKPFYAQ-DEOSSOPVSA-N 389.451 4.251 30 1 GIEF C[C@]1(c2ccc(CC#N)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613001 MBZNRTIMCWNXLP-WIYYLYMNSA-N 377.421 4.397 30 1 GIEF C=CCn1nc(C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587754156 CXXYLXJBTSTZOJ-XTZNXHDOSA-N 378.289 4.211 30 1 GIEF CC[C@@H](NC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883846 ATLFOZTYGWPINW-HXUWFJFHSA-N 389.326 4.374 30 1 GIEF CC[C@H]1CN(Cc2ccccc2)c2cc(-c3cnc(C#N)nc3)ccc2N1C(C)=O 1857754544 TYWRPKLDQKJTAQ-NRFANRHFSA-N 397.482 4.167 30 1 GIEF COc1cc(C=CC(=O)CC(=O)CCCCCCC2CCNCC2)ccc1O 2356371079 GGQITDLBRFBAJB-UHFFFAOYSA-N 387.520 4.283 30 1 GIEF CC(C)=CCC[C@@](C)(O)[C@@H]1CC2=C(O1)C(=C(O)C(C)C)C(=O)C(C)(C)C2=O 2356670933 IHVZSYWNXZSPFS-OYHNWAKOSA-N 376.493 4.173 30 1 GIEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(C)cc2)cc1 72183904 HXEDJGJYVIBXJR-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF CCCCNc1ncc(C(=O)N2C[C@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82159548 FGSSFUVITOYZLI-IAGOWNOFSA-N 391.519 4.345 30 1 GIEF N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1ccc[nH]1 96284288 MHEJZOAPKKWZJF-UHFFFAOYSA-N 387.428 4.111 30 1 GIEF CCc1ccc2[nH]c(=O)c([C@@H]3c4ccc5cccnc5c4OC(=N)[C@@H]3C#N)cc2c1 169687550 GBGDQKFRVGAEHV-QUCCMNQESA-N 394.434 4.280 30 1 GIEF CCOC(=O)C1=C(CC)c2ccc(OCCCc3ccccc3)cc2C1=[N+](C)[O-] 169720141 AWXDDUOJJDJOJB-UHFFFAOYSA-N 393.483 4.368 30 1 GIEF N#Cc1cc2nc(-c3ccnc(OCC(F)(F)F)c3)[nH]c2cc1C(F)(F)F 587092635 XTYYZVZKSXNNDW-UHFFFAOYSA-N 386.255 4.456 30 1 GIEF C#CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587792827 MYAPKZFBIUGYEB-RNODOKPDSA-N 388.280 4.398 30 1 GIEF CC1(C)Oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2O1 587884607 OTQHZUMJRZYOIH-UHFFFAOYSA-N 390.266 4.211 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(C(F)(F)F)c1 587891453 FLKZMNYFDNTJFP-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF CC[C@H]1CCCN(c2ncc(C#Cc3cc(Cl)ccc3OC)cc2CO)C1 587908814 CUUGHDNGDMFVGW-INIZCTEOSA-N 384.907 4.262 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Cl)nn2c(Br)cnc12 587912172 HWIGCFJOAJUIFB-UHFFFAOYSA-N 397.059 4.207 30 1 GIEF CC(C)C1=CC[C@H](CSc2nnnn2-c2ccccc2)[C@@]12C=CC(=O)CC2 653796708 XJXOCDGNQFHCDT-IERDGZPVSA-N 380.517 4.262 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@@]3([C@H](C#N)c1ccccc1)C(F)(F)F 963059751 ULIJTUZNGCRXLE-DYESRHJHSA-N 397.400 4.454 30 1 GIEF CCCCCCCCCC[C@@H]1C[C@H](C[C@@H](COC(C)=O)OC(C)=O)C(=O)O1 2356479362 NGPDWZZUXGGLNN-AQNXPRMDSA-N 384.513 4.334 30 1 GIEF CN(Cc1cccc(C#N)c1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403038 HYRVBUOVRJKNRT-RZFNWQHOSA-N 383.486 4.397 30 1 GIEF N#C[C@@H](c1ccccc1)c1c(S)cnn(Cc2cccc3ccccc23)c1=O 102983951 DRKXVIHFRGPNDY-FQEVSTJZSA-N 383.476 4.389 30 1 GIEF Cc1ccc(-n2nc(C)c(/C=N/c3ccc(Br)cn3)c2O)cc1C 103530185 GWUIIUPAKATOII-UFFVCSGVSA-N 385.265 4.411 30 1 GIEF C=CCCCCCCCCCO[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1 299815651 WJFWWTCVEIIYIF-NJYVYQBISA-N 382.497 4.086 30 1 GIEF N#Cc1cccc2nc(CSc3nnc(C4CC4)n3Cc3ccccc3)[nH]c12 586966345 KSBJBNTZPALTTO-UHFFFAOYSA-N 386.484 4.244 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)C)c(C#N)c2)N1 587756270 QRLMSAHOZCGTQW-JEOXALJRSA-N 388.284 4.149 30 1 GIEF COc1ccc(C)cc1C(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1 587788034 ULDJCMOWCUJPTF-UHFFFAOYSA-N 398.260 4.330 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1nnc(CNC2CC2)o1 587902632 JDJITBOUJSSXEC-UHFFFAOYSA-N 379.847 4.050 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(CN3CCCCC3)c(O)c1)O2 1772650480 GUEFWBGMYQHYFE-JJFYIABZSA-N 395.455 4.012 30 1 GIEF CC(=O)O[C@@H](C#Cc1ccc(-c2cccs2)s1)COC(=O)CC(C)C 13378437 IPCJKRNSTDIJDY-HNNXBMFYSA-N 376.499 4.349 30 1 GIEF biogenic COc1ccccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1 13582503 CIPDKOWUWNPALY-UHFFFAOYSA-N 388.515 4.193 30 1 GIEF Cc1nc(N2C(=O)CS[C@H]2c2c(F)cccc2Cl)nc(C)c1CCC#N 45495882 POOVRPQLMRSDIG-KRWDZBQOSA-N 390.871 4.121 30 1 GIEF Fc1cccc(F)c1NC(=S)N/N=C/c1cc2ccccc2nc1Cl 72141121 NZQLSFUJNZOQIR-ZVBGSRNCSA-N 376.819 4.487 30 1 GIEF CC(=O)c1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897153 VYXFPXZWVWIPPP-UHFFFAOYSA-N 380.296 4.276 30 1 GIEF O=C(/C=C/c1ccccc1)[C@H]1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 2411900 MODRVRCYAPYIFZ-NHAHDSLOSA-N 381.431 4.242 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] 5930711 KTXLAHKXAQGXAY-UHFFFAOYSA-N 386.371 4.281 30 1 GIEF COc1cccc2sc(NCCc3ccc(/N=C4\NCCS4)cc3)nc12 49021619 SCGPFWBPIKULAT-UHFFFAOYSA-N 384.530 4.283 30 1 GIEF CCC/N=c1\c(/N=C(\O)Cc2ccc(OC)c(OC)c2)c(O)oc2ccccc12 103636775 GTFGTVVZFLPAAA-ATJXCDBQSA-N 396.443 4.297 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C/CC[C@@]2(C)O 169344607 WMGWWFHPPNGBBT-ATMGPQBZSA-N 376.493 4.014 30 1 GIEF COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1cccc(Br)c1)[C@@H](C2)C3=O 587420058 WAGJIHRMDRPUGQ-RZQQEMMASA-N 398.256 4.271 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2[nH]c(-c3scnc3C)nc2c1 587921196 WYPNFWAVLJUCON-UHFFFAOYSA-N 380.860 4.452 30 1 GIEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)[C@H](C)NC1=O 2356604330 YCCLECFRSYOPML-HNNXBMFYSA-N 391.515 4.116 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C=O)[C@]1(O)CC[C@H]2c1ccc(=O)oc1 2356784354 OGRRGFHZNDEDJU-MQCWUUAOSA-N 382.500 4.226 30 1 GIEF N#C[C@]12Cc3cc4c(cc3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 6514614 NJPGNZVFRXCVMC-RUZDIDTESA-N 394.430 4.056 30 1 GIEF O=C(O)CCCCO/N=C(\c1ccccc1)[C@@H](Cc1ccccc1)n1ccnc1 11687197 IHGLFOLBKRRQID-CQGYNDIISA-N 391.471 4.343 30 1 GIEF O=C1N/C(=C\c2ccc(OCCCc3cccnc3)cc2)C(=O)c2ccccc21 13817073 UXDFCOHPGVNGGD-JCMHNJIXSA-N 384.435 4.060 30 1 GIEF COC(=O)c1ccccc1C(=O)/C=C/c1ccc(C(=O)Nc2nccs2)cc1 13827284 LIQUNPPSUNHKTK-DHZHZOJOSA-N 392.436 4.078 30 1 GIEF COC(=O)CCC/C=C(/c1ccc(C#N)cc1)c1cc(C)c2oc(=O)n(C)c2c1 36476095 AXMOPORLSRSZQK-SWNXQHNESA-N 390.439 4.087 30 1 GIEF C=C(C)[C@H]1CC=C(C)[C@]2(O)[C@@H](C(=O)OC)O[C@@H](c3cccc4ccccc34)[C@H]12 49033717 TXTGOMKAULBOGA-WEYDPHCSSA-N 378.468 4.342 30 1 GIEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C/C[C@]1(O)Oc2cccc(C)c2C1=O 101618901 VVBKGKVVVDCESM-DNISJUPTSA-N 398.499 4.218 30 1 GIEF COc1cc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cc(Cl)c1O 587045689 CDMBHHYUHXGVHC-UHFFFAOYSA-N 378.613 4.232 30 1 GIEF N#Cc1cccc2c([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12 587586742 DFARHRFVPNGEDH-WMZHIEFXSA-N 382.375 4.448 30 1 GIEF O=c1cc(C(F)(F)F)c2cc(N(CC(F)F)CC(F)(F)Cl)ccc2[nH]1 14968405 GNGVFMOKCYNONK-UHFFFAOYSA-N 390.686 4.450 30 1 GIEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(CCC(=O)O)cc3)o2)SC1=S 28710836 XUHBZVUKUOZKST-ATVHPVEESA-N 399.493 4.351 30 1 GIEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NNC(N)=S)cc1 102243773 OMLYGPJMLHLXOI-CGXNFDGLSA-N 392.572 4.295 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3CC3(F)F)cc2)cc1 113411802 NYIYRBUGULPMQC-KKSFZXQISA-N 383.438 4.188 30 1 GIEF CC(C)(C)C(=O)N1CSC[C@@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587041758 GAKGVFRZMQZVRY-CYBMUJFWSA-N 382.411 4.073 30 1 GIEF C#CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587797819 XJLFHGSHYSLEDO-ZUOKHONESA-N 388.280 4.398 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(O)ccc1I 587917756 SBXVSEWAMHLYNB-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2 40835367 ATMOPPAGWVJNJD-UHFFFAOYSA-N 386.436 4.095 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccc(Br)cc1)CC2=O 587457635 LRYDQFAGWFVAHE-IBGZPJMESA-N 389.245 4.167 30 1 GIEF N#CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555613 HGJDQICXUCKGRI-DENIHFKCSA-N 393.345 4.441 30 1 GIEF O=Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894498 MNJYOPHFILCIBN-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C 1857594487 ZPOANNKZDZKJHR-ZVHZXABRSA-N 393.541 4.095 30 1 GIEF Cc1cc(C#CCCO)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1 1857768887 IPWMZLGABQQOFE-UHFFFAOYSA-N 384.439 4.235 30 1 GIEF CC[C@@H](C)C=C(C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 2356628784 FBVTWLBYMYCVOT-XFNZEKPQSA-N 384.428 4.153 30 1 GIEF C#C[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@H]4[C@H]3CC[C@]21C 7997643 ONKUMRGIYFNPJW-CFFOZLOKSA-N 384.516 4.426 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 26403817 XOISNQGKACZMII-ADOINBOHSA-N 386.580 4.016 30 1 GIEF CC1=NC2=C(C(=O)c3ccccc32)[C@H](c2cccc(Br)c2)[C@@H]1[N+](=O)[O-] 135819072 MGCOFUFJOJELRK-MAUKXSAKSA-N 397.228 4.260 30 1 GIEF C=CCOc1c(CC=C)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 169307290 LXABRVCQLSZPSR-IBGZPJMESA-N 375.468 4.461 30 1 GIEF N#Cc1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587002543 WHHXAWHIIIIYBL-DUXPYHPUSA-N 382.217 4.139 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)nc2[nH]ccc12 587888077 CFUYRSVHZKTLCX-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1C(F)(F)F 587892525 KCSKPRHXSQICLY-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc([N+](=O)[O-])cc1 1857569127 ZEKSDKMIWAFQQH-YXIAPDDASA-N 389.492 4.106 30 1 GIEF CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@@H]3[C@H](O)C[C@@H]12 2356603556 KYAONONRIXUXQW-XKJKUSEUSA-N 396.527 4.489 30 1 GIEF C=C(C)[C@@H]1Cc2c(c(C)c3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2OC)O1 14593916 NKFTUEUJDUEFQR-INIZCTEOSA-N 394.423 4.371 30 1 GIEF biogenic Cc1ccc([C@]2([C@H](F)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587558883 XXPCUJFCJSFJIE-TXTKFYIRSA-N 389.382 4.419 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1OC 587877131 VXGXKTKBVPDBGH-UHFFFAOYSA-N 392.282 4.029 30 1 GIEF COc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1 587878127 OGGNLSXCEUVVAK-UHFFFAOYSA-N 392.282 4.029 30 1 GIEF COC(=O)c1ccc(Oc2ncc(C#Cc3cc(Cl)ccc3OC)cn2)cc1 587908496 YGKHJQHDSYSGRN-UHFFFAOYSA-N 394.814 4.117 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)F)c(/C=C\C(=O)O)c1 587915887 ZVCHRWWXDYMJFO-UITAMQMPSA-N 378.758 4.448 30 1 GIEF CCOC(=O)C[C@@]1(c2cccc(C#N)c2)c2cc(OC)ccc2CCN1C(C)C 962092346 QNNFTTOECSNVJV-XMMPIXPASA-N 392.499 4.030 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CCCCCC)=CCC[C@@]1(C)O[C@@H]21 1857628372 XOSRBVNYCXLSJI-WCCBULMPSA-N 376.493 4.256 30 1 GIEF C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]2C(=O)[C@H]1OC(=O)C(C)=CC 2356426130 QGZZRVPGESJJMW-WBAHJJLESA-N 376.493 4.014 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3ccccc3F)C2)c1 29394233 FIHBKUQPDFXYIG-LJQANCHMSA-N 394.494 4.164 30 1 GIEF CCOC(=O)[C@@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@H]1c1ccccc1 101646445 MYTCOLMMQIXIBI-UPVQGACJSA-N 391.511 4.419 30 1 GIEF N#Cc1ccccc1SCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586965240 UQUNHGFIFSVIHS-UHFFFAOYSA-N 388.246 4.188 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N(C)C 587880287 IXDHZZLBPPCDKK-UHFFFAOYSA-N 389.326 4.387 30 1 GIEF CNCc1cccc(C#Cc2cc(Cl)ccc2OC)c1OC[C@@H]1CCCO1 587899783 HECMRDAYZLWMNY-FQEVSTJZSA-N 385.891 4.026 30 1 GIEF CC1(C)[C@H](CC#N)C[C@@H]1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715853 POWLWQHBGQPPMR-BJNCINCLSA-N 398.400 4.235 30 1 GIEF O=C(Oc1ccccc1)N1c2ccccc2[C@@]23O[C@]24CCC[C@H]3C#C/C=C\C#C[C@H]14 604518 FNZFZJJRAOLVCB-SBJOHIGOSA-N 393.442 4.415 30 1 GIEF O=C(O)CC[C@@]1(c2ccccc2)CC(=O)C(SCCc2ccccc2)=C(O)O1 6579547 LVTKKMFCUNGENC-QFIPXVFZSA-N 398.480 4.439 30 1 GIEF Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)/C=C/c3ccccc3O)cc2)cc1 8048302 SIUDUBHPTJEPPP-XNTDXEJSSA-N 393.464 4.398 30 1 GIEF O=C1C=C(CCCOC(=O)c2ccc3ccccc3c2O)C(=O)c2ccccc21 28398119 IULLELLKVHUDQV-UHFFFAOYSA-N 386.403 4.488 30 1 GIEF CC(C)=CCC1=C(O)C(C(=O)[C@@H](C)C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 101504143 NJARRLKIYSLFQD-NYHFZMIOSA-N 376.493 4.498 30 1 GIEF O=C1CCCc2nc(-c3ccco3)c3c(c21)C(=O)C=C(Nc1ccccc1)C3=O 101900071 BPIRRXOHLCPNQV-UHFFFAOYSA-N 384.391 4.236 30 1 GIEF C[C@H](NC(=O)C1CC1)c1ccc(C#Cc2cnc(Oc3ccccc3)nc2)cc1 142358285 ZREQGUNLWWNTQR-KRWDZBQOSA-N 383.451 4.256 30 1 GIEF N#Cc1cc(Br)c2[nH]c(Cn3cc(-c4ccc(F)cc4)cn3)nc2c1 587164807 BFEMHEQXVNUODH-UHFFFAOYSA-N 396.223 4.248 30 1 GIEF C=CCN(CC=C)Cc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OC 587387653 QZNCURZJGAGGHZ-QHCPKHFHSA-N 392.499 4.466 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1/C=C1/SC(=S)NC1=O 587920127 AUNZDFCQMTZWDZ-GZTJUZNOSA-N 385.897 4.237 30 1 GIEF CCN(CC)CCC/N=C\c1c(O)n(-c2cccc(C)c2)c(=O)c2ccccc12 1779698559 PSJCDPCJQHOJTB-UQQQWYQISA-N 391.515 4.156 30 1 GIEF C=CCCCCCCCC[C@@H]1C[C@H](C[C@@H](COC(C)=O)OC(C)=O)C(=O)O1 2356657244 ZQUUBRUJNWEHHO-AQNXPRMDSA-N 382.497 4.110 30 1 GIEF C=CCN1C(=O)CSc2ccc(C(=O)N[C@H]3CCCc4ccccc43)cc21 3040915 YHZQNJVFFMRQJV-SFHVURJKSA-N 378.497 4.119 30 1 GIEF Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1 14957112 FCPPQNZGDIZFLT-UHFFFAOYSA-N 396.372 4.038 30 1 GIEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccccc1C 28871180 WJNVTCDOZFGINI-MDZDMXLPSA-N 395.499 4.423 30 1 GIEF COCOc1ccc(Br)cc1C(=O)/C=C/c1ccc2c(c1)OCO2 34148530 DPGCKPBIEILNPD-GORDUTHDSA-N 391.217 4.057 30 1 GIEF C=CC[C@@]1(O)C[C@]2(C)[C@@H](OC(C)=O)CC[C@H]2C2=C1c1ccc(OC)cc1CC2 40421298 NZVCQSJCEHZRCW-HIGZBPRKSA-N 382.500 4.454 30 1 GIEF COc1ccc(/C=C/C(=O)C2=C(O)N(C)[C@@]3(C)C[C@H]2c2ccccc2O3)cc1 100453994 GORKTOLRTJOLIC-WLRCJQIBSA-N 377.440 4.275 30 1 GIEF C#Cc1ccccc1Oc1ccc(C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1 169341290 SYRPMDVAUXTSFF-UHFFFAOYSA-N 376.500 4.499 30 1 GIEF O=Cc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879725 GQDVDFZDGIQANO-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587893208 NKACPCGADCYHIZ-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 587966841 YMWZVMKUWJQNES-CMDGGOBGSA-N 394.374 4.061 30 1 GIEF CC(C)C1=CC[C@H](CS(=O)(=O)c2nc3ccccc3o2)[C@@]12C=CC(=O)CC2 653805854 UDJGASNQOSBFLY-VFNWGFHPSA-N 385.485 4.109 30 1 GIEF CC(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](CC2(C)C)[C@]2(CO2)C1 2356484410 SQOGHDPATRJCFB-UVSNUMOOSA-N 398.499 4.315 30 1 GIEF CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)[C@H]1CC 40395633 XJOVYQMBZRDWAX-OAHLLOKOSA-N 377.481 4.283 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2cccc(F)c2)c(O)c1CN1CCCC1 45394041 UQYMYHCWAICUTC-CMDGGOBGSA-N 385.435 4.040 30 1 GIEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N(C)C)cc1 73312600 IAPIKKTVKAJTMM-UHFFFAOYSA-N 392.890 4.307 30 1 GIEF CCc1cnc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)s1 95898039 IQRVCTXELZIWDH-NJDAHSKKSA-N 393.487 4.368 30 1 GIEF C[C@]1(COC(=O)CCCC(=O)O)CC[C@@H]2c3ccc(O)cc3CC[C@H]2[C@@H]1CC#N 103288002 ROKSQMRQLLIFEQ-ISHFTEKXSA-N 399.487 4.166 30 1 GIEF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C#N)cc2[nH]1 587054269 JIPMCVPHPNKUTI-QGZVFWFLSA-N 397.822 4.123 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(C)(=O)=O)c1 587913750 FTFVMJZEECAAQB-UHFFFAOYSA-N 388.794 4.171 30 1 GIEF COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCCCC#N)c1ccc(C#N)cc1 963608491 LHBKADJGJBCFLE-XDHUDOTRSA-N 389.499 4.437 30 1 GIEF COc1ccc(C)cc1/N=C(\O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 6818886 CLJQMVBHPOYROE-UHFFFAOYSA-N 379.865 4.252 30 1 GIEF O=C(/C=C/c1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1)NO 49089027 OMOXBIORXCIFMM-BUHFOSPRSA-N 383.451 4.465 30 1 GIEF CC1(C)OB(c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)OC1(C)C 221593536 GMDFHONIYXKNAR-UHFFFAOYSA-N 399.662 4.465 30 1 GIEF O=C(O)c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1F 586910528 QLWWZIHMHPVMPD-HXUWFJFHSA-N 388.439 4.050 30 1 GIEF C=CCn1nc(C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587754154 CXXYLXJBTSTZOJ-MGNBDDOMSA-N 378.289 4.211 30 1 GIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c(/C=C/C(=O)O)cc1OC 587900733 QJTHTXXYINKRQT-JXMROGBWSA-N 386.831 4.254 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnn(Cc2ccc(Cl)cc2)c1C=O 587902402 DSUFQFUAZOUJKG-UHFFFAOYSA-N 385.250 4.459 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(OC[C@@H](N)N=O)ccc2ccccc12 587911335 PORUXNIHFORWHP-NRFANRHFSA-N 380.831 4.332 30 1 GIEF C=CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1OC 962623904 CPDQEHOCSLHOCT-NPMXOYFQSA-N 383.488 4.243 30 1 GIEF O=C1/C(=C/c2cc3oc(O)nc3cc2Br)Sc2ncccc21 1857534729 JZKAKKZDEGBESI-XGICHPGQSA-N 375.203 4.020 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 1857567334 XQQGCELVBDUHMT-AZUAARDMSA-N 385.822 4.245 30 1 GIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@@H]12 2356488244 GDFFKFZGNXTLCE-FZOTZAJGSA-N 392.536 4.389 30 1 GIEF CCCCC[C@@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)NS(C)(=O)=O 2356684549 UPGGGACSUDOHOT-PMACEKPBSA-N 397.581 4.419 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 118930339 MLKZRKSYSJALJV-JBLKGRTHSA-N 378.512 4.472 30 1 GIEF N#C[C@@H](C(=N)Sc1ccccc1O)[C@@H](C#N)C(=N)Sc1ccccc1O 169715843 DBZGNVBPINJWMP-VXGBXAGGSA-N 382.470 4.216 30 1 GIEF C=CCn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587583367 VPUIPYXXIJEQJJ-UGKGYDQZSA-N 376.412 4.094 30 1 GIEF CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)cc1 13559358 LTTCEYOXUCTMBO-UHFFFAOYSA-N 384.497 4.460 30 1 GIEF C[C@](O)(CSc1cccs1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28022835 WLJIQCHSHNJKAM-HNNXBMFYSA-N 386.420 4.120 30 1 GIEF COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)ccc1-c1c(C)cccc1C 40863629 NUZPENCTXJLJCY-AWEZNQCLSA-N 386.499 4.397 30 1 GIEF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4cccc(C#N)c4[nH]3)c2C1 587031059 AAJZTWDDEDSPHP-UHFFFAOYSA-N 380.473 4.456 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(Br)cc([N+](=O)[O-])cc1OC 587901270 XVMIEXHHATYCET-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF COc1ccc(Cl)cc1C#Cc1sc(Br)c2c1OCCO2 587920779 NDOGAGZZOAFMLW-UHFFFAOYSA-N 385.666 4.344 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@@]2(C#N)c1cccc(Br)c1 963257410 JYDYEDCICAEQAK-KRWDZBQOSA-N 377.669 4.024 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356638740 PBSVBSJTGGGHRK-JYLXEMOASA-N 378.509 4.110 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@]23C)C1 2356704140 HYOYUGSZFZWZQC-TZLFLVQJSA-N 389.536 4.211 30 1 GIEF CC(C)(C(=O)Nc1ccc(Cl)cc1C#N)S(=O)(=O)c1ccc(Cl)cc1 40845236 AEQCRHHKHAEZJW-UHFFFAOYSA-N 397.283 4.056 30 1 GIEF CNC/C(=C\CCC(=O)O)CCCCCCC[C@H](C=O)[C@@H]1C=C(CCN)CC1 85489190 YFQPQWKUHBPYIB-CDSBAEHZSA-N 392.584 4.228 30 1 GIEF biogenic,in-vitro O=[N+]([O-])c1cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2cc1F 586908383 AFFVBADTWMEMAK-HXUWFJFHSA-N 389.427 4.260 30 1 GIEF N#CC[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567844 FKFBILMSLMKHOW-REWPJTCUSA-N 382.375 4.035 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588271 SCUGYSYEEIGQHQ-RWAHWCJQSA-N 386.407 4.194 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(F)c(Br)cc2[nH]c(=N)oc12 587916443 KOVNIACPUQSAGL-UHFFFAOYSA-N 395.615 4.204 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3cccc(I)c3[nH]2)cc1 587965154 HQDMNMSGLGAERF-KTKRTIGZSA-N 388.208 4.372 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC[C@@H]2OC(C)=O 2356635905 OEGFAXMPAOHOCK-WODKUCBQSA-N 376.493 4.254 30 1 GIEF COc1ccc2c(c1OC)[C@H](CC=O)N(C)c1c-2ccc2cc3c(cc12)OCO3 13458988 IINIJJSJDKBSBU-KRWDZBQOSA-N 391.423 4.333 30 1 GIEF biogenic CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)C=C(c5ccccc5)O[C@]431)C2=O 73294676 SYBRFNJWSYEIKU-JFNFQBNASA-N 390.479 4.415 30 1 GIEF N#Cc1cc(NC(=O)Cn2c(-c3ccccn3)nc3ccccc32)ccc1Cl 73295705 PIJPJXHUGRJBJP-UHFFFAOYSA-N 387.830 4.262 30 1 GIEF C=CCO[C@H]1C2=C(CCCC2)C(=O)N1c1cc(O)c(Br)cc1F 103208655 CKWHNDPTTWRRCM-KRWDZBQOSA-N 382.229 4.040 30 1 GIEF C=CCOC(=O)C1=C(C)N=C(C)[C@H](C(=O)OCC=C)[C@@H]1/C=C/c1ccccc1 136310315 CNOBKWQGFCANAB-DSJWGCTQSA-N 379.456 4.139 30 1 GIEF C#CCC1(C(=O)c2c(CO)oc3cc(Br)cnc23)CCCCC1 587273727 OENHUDCSBJSWAX-UHFFFAOYSA-N 376.250 4.239 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2OCC#N)N1 587735070 UVDHOWUSXPMAKK-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](CCc2ccc(CC#N)cn2)N1 587772618 OPEMOOCLWRJMNN-PXAZEXFGSA-N 388.284 4.257 30 1 GIEF N#Cc1ccc([C@@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(F)c1 962959139 QCGQADVNKPMWLY-LJQANCHMSA-N 390.380 4.457 30 1 GIEF C=C1C[C@]23[C@@H]4C[C@@H]1C[C@@H]2[C@]1(O)CCC[C@]2(C)CN=C4[C@]21C[C@H]3OC(=O)[C@H](C)CC 2356484773 HEZKEWFQOFUDBS-YNQUSBQTSA-N 397.559 4.313 30 1 GIEF COc1ccccc1C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O 28457525 KQVIZMBLDNTTLL-UHFFFAOYSA-N 394.423 4.160 30 1 GIEF CS/C(Nc1cccc([C@H]2CN3CCSC3=N2)c1)=[N+](/C)c1ccccc1 118936148 RGTXLCWSGDBJOY-GOSISDBHSA-O 383.566 4.251 30 1 GIEF N#Cc1cc2nc(CCC(=O)Nc3cccc(F)c3)[nH]c2cc1C(F)(F)F 587163158 NQHVKBDUMOZNAY-UHFFFAOYSA-N 376.313 4.164 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822411 KFMAKHCIGMREKK-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1[N+](=O)[O-] 587877966 WLBGTQCYEMSPEV-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF N#Cc1c[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587889233 UYUATUCSRUPACW-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF CC1(C)CCC[C@@]2(C)[C@H]1CC=C([C@@H]1NCCc3nc4ccccn4c31)[C@@H]2C=O 962987530 NEIIUFHWNZGAQR-JBIZMDSKSA-N 377.532 4.499 30 1 GIEF CCOC(=O)c1cc(C(=O)/C(C)=C/c2ccc(OC)c(O)c2)c2ccccc2n1 1857602870 RHJQKUFXMGBQSK-SDNWHVSQSA-N 391.423 4.412 30 1 GIEF C=C(O)OCC(=CC)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21 2356781760 BWEDGPMGFLZDML-XUVXKRRUSA-N 388.460 4.065 30 1 GIEF C=C(O)OCC(=CC)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21 2356781762 BWEDGPMGFLZDML-ZCNNSNEGSA-N 388.460 4.065 30 1 GIEF COc1ccc(-c2sc3ccc(N4CCOCC4)cc3c2C#CCCO)cc1 61969040 CVZIDNUEBTUKBW-UHFFFAOYSA-N 393.508 4.147 30 3 GIEF C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CC(c2ccc(F)cc2)=NO1 28710519 UWDFDIHSRMYWPJ-GOSISDBHSA-N 391.324 4.238 30 1 GIEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@@H](c2ccccn2)/C1=C(/O)OCCOC(C)C 103998127 ZLGFUXJTTFMEDP-NNWMPZTLSA-N 398.503 4.494 30 1 GIEF COc1cc(/C=C/C=C2\Cc3ccc(OC)c(OC)c3C2=O)cc(OC)c1OC 169310180 ARBYXYDVSVWCQD-QICXOPSUSA-N 396.439 4.108 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)c(C(=O)/C=C\c3ccccc3)c2c1 587650123 XUJZMIRCHBFSKY-YFHOEESVSA-N 393.386 4.486 30 1 GIEF COc1cccc(N/C=C2\C(=O)CCC[C@@]23NCCc2cc(C)c(F)cc23)c1 962372686 HQCSHTORIYAXTJ-YSSBIZNGSA-N 380.463 4.233 30 1 GIEF CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C=C[C@H](O)[C@H](O)C1 2356422653 GPQHXYCUPVMFQJ-MYDTUXCISA-N 382.585 4.408 30 1 GIEF C#CCN(CCc1ccc2c(c1)OCO2)C[C@@H]1CCCc2c(OC)cccc21 13761419 FADANUAIUPFXRK-IBGZPJMESA-N 377.484 4.022 30 1 GIEF CCC(=O)S[C@@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40943419 KJMIVPIGAOUERG-KRWDZBQOSA-N 388.485 4.404 30 1 GIEF C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12 71294802 BBGSZCOCMWDNJV-UHFFFAOYSA-N 383.864 4.032 30 1 GIEF COc1cccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc3ccccc3c2)c1 84741186 HCQHSSYNWDGKQP-YYDJUVGSSA-N 385.423 4.306 30 1 GIEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95896208 NGEJRVOWBBAFCN-XPWALMASSA-N 393.531 4.339 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3cc(C)on3)cc2)cc1 113411286 JSYBMFAVVIOXGN-QGZVFWFLSA-N 388.467 4.029 30 1 GIEF Fc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc12 586909650 HOZQUFSBMAAZQR-INIZCTEOSA-N 379.863 4.400 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)N[C@@H](C)Cc1cc(Br)c(F)cc12 587817764 AWFGVWXQMNPYGI-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c([N+](=O)[O-])c1 587894573 PKQXUZXSEKPHDR-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(C(F)(F)F)nc(O)c2c1 587915042 QQOWUKOQUSFERR-UHFFFAOYSA-N 378.737 4.416 30 1 GIEF C=CCc1cc2c(c3c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]3C)OCO2 2356336834 NURXSAWWSQDCDU-HXPMCKFVSA-N 384.428 4.407 30 1 GIEF N#Cc1cccc(Nc2ncc(C(=O)NCc3ccccc3)c(C(F)(F)F)n2)c1 28645255 NYHVGXBGURCTLR-UHFFFAOYSA-N 397.360 4.041 30 1 GIEF CC1(C)CN(Cc2ccccc2)C(=O)[C@H]1Oc1ccc(C#N)c(C(F)(F)F)c1 35322718 SGVUYXVVBNOJLA-GOSISDBHSA-N 388.389 4.393 30 1 GIEF CCOC(=O)C1=C(c2cccc(F)c2)NC(C)=C(C(=O)SCC)[C@H]1CC 40892022 BHJBDDXQVYTZAV-OAHLLOKOSA-N 377.481 4.283 30 1 GIEF CCC(=O)S[C@H](CC=C(C)C)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 40943421 KJMIVPIGAOUERG-QGZVFWFLSA-N 388.485 4.404 30 1 GIEF Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccccc3)c2)n1 96271609 JQEZTYGRJHKQCE-UHFFFAOYSA-N 379.441 4.163 30 1 GIEF COC(=O)/C=C(\CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 238772519 PHJRUQKEJPSVIY-MYUMEOSASA-N 390.520 4.407 30 1 GIEF CCOC(=O)c1cc(Br)c2nc(-c3ccc(F)cc3C#N)[nH]c2c1 587157411 LBOOSDDIZBHMNM-UHFFFAOYSA-N 388.196 4.180 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C)([C@H](C#N)c1nc3ccccc3[nH]1)CC2=O 587487999 XCAHPJTXLVMROE-IVZQSRNASA-N 375.428 4.252 30 1 GIEF CCCc1c(O)ccc2c1OC1(CCC(C#N)(c3ccncc3)CC1)CC2=O 587488340 IYDGHONXLKXTHW-UHFFFAOYSA-N 376.456 4.479 30 1 GIEF CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4cccc(C#N)c4)c3c2)n1 1857750599 BEGMGTVTJSZGTO-UHFFFAOYSA-N 382.471 4.137 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1[C@H](C=O)C=C[C@H]2C(C)(C)CCC[C@]21C 2356542869 BEUISPQINCMAIF-WEMPKCCASA-N 376.493 4.174 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2cnccc2c1 587895341 FRFNZONTBNWKLK-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CCCN2)s1 587897480 FVBDKMJDSFDVMP-KRWDZBQOSA-N 393.339 4.190 30 1 GIEF N#CC[C@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1ccco1 962710115 KYPWJZSZBFWYKM-FQEVSTJZSA-N 379.441 4.465 30 1 GIEF CO[C@@H]1C[C@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC[C@@H](C)C(=O)O)C1=O 2356557695 XWHPUGPMFIXLGT-NZSAHSFTSA-N 394.508 4.101 30 1 GIEF C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1 2356829204 IVVOIJSKJWWJTH-WSTZPKSXSA-N 376.456 4.371 30 1 GIEF CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(=O)(O)O)n2)cc1 38149372 MRXCOXFHDGXOMV-KRWDZBQOSA-N 395.440 4.089 30 1 GIEF Cc1nc(Nc2cc(C(F)(F)F)c(C#N)cc2Cl)c(=O)n([C@H](C)C2CC2)n1 49035586 QIBZDNWMJUFTCC-MRVPVSSYSA-N 397.788 4.205 30 1 GIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCc1ccc(C)o1 72101947 AIHDBICMGOZKKK-UHFFFAOYSA-N 381.432 4.326 30 1 GIEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(F)cc2)cc1 72184598 RITDGHJRTMMUKG-UHFFFAOYSA-N 381.407 4.256 30 1 GIEF CCc1ccc(Oc2ccc(/C(=N/O)NCc3ccc(OC)cc3)cn2)cc1 72186322 HALLIIJLCWESHS-UHFFFAOYSA-N 377.444 4.371 30 1 GIEF N#C[C@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95896211 NGEJRVOWBBAFCN-ZRBLBEILSA-N 393.531 4.339 30 1 GIEF COc1cc2c3c(c1)OC1(CCC(C#N)(c4ccccc4F)CC1)[C@@H](C2)C3=O 587425251 ASYBMNWXWYBFDG-YTZBPGPESA-N 377.415 4.356 30 1 GIEF COc1cccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587804827 CAPOCTZFHCFNCD-LLJZQGTPSA-N 392.268 4.155 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c(O)cc1F 587892638 BMTBNKBHGDWCGT-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2cnn(CCN(C)C)c2)c1 587904595 RMTJRTYCISHASQ-UHFFFAOYSA-N 379.891 4.174 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC[C@H](O)CO 2356626298 RQBXWYHQAREDEF-XTUPKSGUSA-N 378.553 4.408 30 1 GIEF C=C1[C@H](OC(C)=O)C[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)OC)[C@H]1CCC(C)=CCO 2356688971 TYAGAGGQBBYQMU-XLGPZGCCSA-N 392.536 4.199 30 1 GIEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(F)c(Cl)c2)C1=O 13559355 GRKQGBMRQLAUGX-UHFFFAOYSA-N 394.851 4.129 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 40492107 QIBVNQVSBBLQKG-DUCMUEAWSA-N 396.527 4.388 30 1 GIEF OCCN1[C@@H]2CC[C@@H]1CC(=NO[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2 169325275 ZYVICWDLYJLRES-VSKRKVRLSA-N 384.907 4.421 30 1 GIEF Cc1cc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1F 587329250 DJOWVSGMFDHLSD-GMAHTHKFSA-N 394.373 4.432 30 1 GIEF CSc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1 587895988 JBZSULSLGWELIR-UHFFFAOYSA-N 380.296 4.131 30 1 GIEF CC(=O)c1sc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)nc1C 1857548515 CMZNZQFPBDOBSX-NVNXTCNLSA-N 396.497 4.037 30 1 GIEF CCN=C1C[C@@H]2C(=Nc3cc(NCC)c(NCC)cc3N2CC)C=C1NCC 2356872524 YZTFZLRSSYMFSH-JOCHJYFZSA-N 382.556 4.189 30 1 GIEF COc1ccccc1N1CCN(CC/C(=N\O)c2csc3ccccc23)CC1 13861801 KDBHQIAMSKUAFX-FCDQGJHFSA-N 395.528 4.301 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(I)s2)s1 28826782 FGLXWHXFKKXQEJ-HWKANZROSA-N 389.283 4.376 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@H]2OC(C)=O 238768809 FYHZAJMWZNMCLN-HBHBSIPUSA-N 376.493 4.014 30 1 GIEF COc1ccc(C#Cc2cc(Cl)ccc2OC)cc1I 587917113 BMVOIXOPLMNDTC-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF COc1ccc([C@@H](O)[C@@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587938558 XEDQDQRZOHOXQD-QGHHPUGFSA-N 386.249 4.043 30 1 GIEF O=C[C@H](c1ccccc1)[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948011 CZVKGJNLKMUTRI-QUCCMNQESA-N 389.417 4.381 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OC(=O)C(=O)NO)CC[C@@]23C)C1 2356387671 CXFLMGBDJGYAAS-XZKAFTKBSA-N 375.509 4.169 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356444465 WREBBAFENCAPFB-KNKQGSTJSA-N 376.493 4.319 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356507918 KSMMWIWWLQEPOL-ADTPJERDSA-N 376.493 4.110 30 1 GIEF O=C(O)/C=C/CCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 13738930 VGFLQGYJLNELDT-VFOIXUNISA-N 389.455 4.119 30 1 GIEF Cc1ccc2c(c1C1=C(O)C(=O)c3ccccc3C1=O)C(=O)c1ccccc1C2=O 14613520 IIUMWNNPXUZODW-UHFFFAOYSA-N 394.382 4.119 30 1 GIEF biogenic,in-vitro COC(=O)CCC/C=C(/c1cccc(C#N)c1)c1cc(C)c2oc(=O)n(C)c2c1 36476093 LRYXYDQZMOLKGO-OCKHKDLRSA-N 390.439 4.087 30 1 GIEF COc1cccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)c1 299820139 FZVBGYHBXNPINC-JCMHNJIXSA-N 379.456 4.176 30 1 GIEF CC1=CC(=O)c2c(O)cccc2[C@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962723148 ZYTSKHXSQLZWMM-NPMXOYFQSA-N 395.499 4.281 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=CCC[C@@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356511505 JNFYTEVLFJWCJH-BHIFYINESA-N 376.493 4.241 30 1 GIEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@@H](O)[C@H]32)O1 2356548704 BAFWSRLHCKLKHU-VNMNMMPESA-N 383.536 4.331 30 1 GIEF CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](/N=C(\N)Nc1ccccc1I)C2 26487789 IHGPGLBRYYVGAG-WHCBVINPSA-N 397.304 4.233 30 1 GIEF CCCCc1ccc(C#N)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1 28249194 PJYFMVVRHLMZEO-UHFFFAOYSA-N 386.451 4.476 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)CCc1ccccc1 103201658 IADOWUOJXWNJJH-FCXFDWGOSA-N 382.500 4.475 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccccc2OCC#N)N1 587736283 ZUBWRXPTWKTPTQ-BLVKFPJESA-N 389.268 4.288 30 1 GIEF Cc1ccc2c(c1)C(=O)/C(=C\c1ccc(O)c(O)c1)[C@H](c1ccc(O)c(O)c1)O2 103215136 BQOXNCYNCLWQQP-PNOMZVSUSA-N 390.391 4.217 30 1 GIEF O=c1c(/C=N/OCc2ccc(Cl)cc2Cl)c[nH]n1-c1cccc(Cl)n1 169330737 HFFFDZAIXDZDBP-ODCIPOBUSA-N 397.649 4.072 30 1 GIEF N#Cc1ccc([C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 261146221 NXCNRQBBNYHOOQ-PTKUNHFESA-N 378.428 4.167 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c12 587018007 VHEFSKCKQRQGCQ-UHFFFAOYSA-N 379.832 4.208 30 1 GIEF N#CC[C@@]1(c2cccc3c2OCCO3)CC(=O)c2ccc3c(c2O1)CCCC3 587509162 YAGWDQVABKQVNH-QHCPKHFHSA-N 375.424 4.111 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(F)cc(F)c1F 587893130 MPOKINVSMBMCDR-UHFFFAOYSA-N 386.200 4.316 30 1 GIEF C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(C)n2)cc1 1857551561 SWWHZRPMWKWDDB-UHFFFAOYSA-N 384.435 4.152 30 1 GIEF C=CCn1c(S)nnc1-c1cn(-c2ccccc2)nc1-c1ccc(OC)cc1 1857576202 BQAKEVGRLCCEBZ-UHFFFAOYSA-N 389.484 4.281 30 1 GIEF C=C(C)Cn1c2ccc(NC(=O)CCc3cccc(Cl)c3)cc2c(=O)n1C 61902890 DRRFBIQTNZUBJA-UHFFFAOYSA-N 383.879 4.141 30 3 GIEF C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@]1(C)CC[C@@H](C(C)(C)O)O[C@H]1C3 4212565 KQYZOQQWBTXSDF-MZLICYQSSA-N 398.499 4.269 30 1 GIEF biogenic CCN(CC)c1cccc(Oc2ncccc2/C(=N/O)NCc2ccco2)c1 72102203 IRTRMZVVKHCTKE-UHFFFAOYSA-N 380.448 4.239 30 1 GIEF N#Cc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1 1857620353 HELDHKRYBHTEHZ-HKOYGPOVSA-N 399.237 4.323 30 1 GIEF C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1cc(COc2cccc(C(C)=O)c2)on1 11713028 NXIWSOBDBYMEFT-CRAIPNDOSA-N 380.444 4.192 30 3 GIEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95898283 BSEGMNXKWUIHHS-DNVJHFABSA-N 390.458 4.276 30 1 GIEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@H]1c1ccc(C(C)C)cc1 100703101 BMYPUZMIWOKARJ-UKEODDKASA-N 381.432 4.221 30 1 GIEF O=C(c1ccco1)[C@H](/C=N/c1ccc(Br)cc1)C(=O)C(F)(F)F 169687938 GVUREZTYQGTEBD-FEQLDZPWSA-N 388.139 4.375 30 1 GIEF COc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12 587888719 RNECZKNYAVJFRC-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CC(=O)c1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893070 LLRRUAFKXHYGHM-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)C2CC2)s1 587897758 SKUXJISHNRWADT-IBGZPJMESA-N 394.323 4.209 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 2356375001 MAEVXWFGXDQDNK-HIPQLDAPSA-N 390.520 4.095 30 1 GIEF C=CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356736910 BIFACLOIZIKJPO-MMJASOHGSA-N 384.516 4.433 30 1 GIEF C#CCN1C(=O)CN2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc21 31851222 DRVAPCONZJRVLU-VEXWJQHLSA-N 391.685 4.010 30 1 GIEF CC(=O)O/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21 40567301 CHULSJBNZJIYCG-CJLVFECKSA-N 398.216 4.038 30 1 GIEF O=C(C1CCC(F)(F)CC1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96272960 LVFFDIKQDLNPRW-UHFFFAOYSA-N 386.467 4.253 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C(=O)O)[C@H]1CC/C(C)=C/CO 238777161 NAJGUDMBRFFULK-FUZYVNHJSA-N 378.509 4.110 30 1 GIEF N#Cc1c(F)cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F 587557850 PDMFRQAIYLGRSW-WIYYLYMNSA-N 379.318 4.245 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)c(C#N)c(F)c2)N1 587716023 DANWCQCZTCSVOB-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF COc1ccc([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587732692 MGNRTVYDTKGBTG-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C#Cc1ccsc1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963176479 IKFSGHWYJFIGNE-KBPBESRZSA-N 385.794 4.090 30 1 GIEF COc1cc(C)cc(OC)c1Oc1nc(Cl)nc(Nc2ccc(C#N)cc2)n1 222053199 ONCUAPXIVSVILF-UHFFFAOYSA-N 397.822 4.258 30 1 GIEF O=Cc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880317 WSQPTJDSTUWJHR-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])ccc1OC1CCOCC1 587901451 CXSPCESAVZUCEU-UHFFFAOYSA-N 387.819 4.214 30 1 GIEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@H]1C(=O)C1=C[C@@](C)(OC)NC1=O 2356668240 IXNHWTWSLMIMNG-IIEHUPDFSA-N 385.548 4.431 30 1 GIEF C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@H]2C3=O)O1 2356759948 MGMLAUOOTBJKRK-CNNODRBYSA-N 392.451 4.257 30 1 GIEF CC1=C(CC(=O)N(C)O)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 13888111 VMZZQBZRUKKLQF-YGGDZEEMSA-N 385.460 4.129 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1Cl 40954824 MBWSTJUPKUREOQ-XXFAHNHDSA-N 380.271 4.380 30 1 GIEF CCOC(=O)C1=C(Nc2ccc3c(c2)c2ccccc2n3CC)SCC1=O 101701173 GNARGLVXBHVSSY-UHFFFAOYSA-N 380.469 4.317 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C\C(=O)OC[C@H](O)CO 238789715 RQBXWYHQAREDEF-AIIQQQRLSA-N 378.553 4.408 30 1 GIEF C=C(C)Cn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587579558 DQFZFXHAVUAUES-NZQKXSOJSA-N 390.439 4.485 30 1 GIEF COc1ccc(Cl)cc1C#Cc1nc(Br)[nH]c1C(F)(F)F 587914478 GOJDOUXYYLEAAB-UHFFFAOYSA-N 379.563 4.253 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(N)c([N+](=O)[O-])cc1OC(F)(F)F 587914757 NERQIFHMVIUYRK-UHFFFAOYSA-N 386.713 4.137 30 1 GIEF COc1ccc(Cl)cc1C#Cc1sc(NC(=O)OC(C)(C)C)nc1C#N 587920627 KKGRMDSKLUTMSH-UHFFFAOYSA-N 389.864 4.424 30 1 GIEF CC(C)=CC[C@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328107 OHRCEQTZXISPOL-IBGZPJMESA-N 398.455 4.418 30 1 GIEF biogenic,in-vitro O=C1N(C[C@H]2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2 28528253 SIVRWHNYRCMUQF-FQEVSTJZSA-N 382.548 4.126 30 1 GIEF CCCCCCCC/C=C1\C[C@@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800513 NVDNKALVXGGYJL-POEBIKTISA-N 388.504 4.127 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccccc3OC)ccn2)cc1 72182529 PNEWPNCKLCTJLL-UHFFFAOYSA-N 393.443 4.207 30 1 GIEF COC(=O)[C@@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@@H]1c1ccccc1 101634231 QLARXXXTUCUSPQ-GGAORHGYSA-N 377.484 4.029 30 1 GIEF Cc1cccc([C@H](C=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587817605 CXBIZGLRTUXKKZ-XFHNUULXSA-N 376.269 4.455 30 1 GIEF CCOC(=O)c1[nH]c2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1C=O 587907125 DWWSLNMMKZHFBR-UHFFFAOYSA-N 381.815 4.219 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@]1(C=CC)C[C@]3(C[C@@H]21)C(=O)C[C@@]1(C(C)C)C[C@H]31 2356353335 MKSIZNIZSVXLRJ-PIHUGGFJSA-N 398.543 4.223 30 1 GIEF COC(=O)[C@@H]1CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]1C=O 14499304 QKPLRAHXBZXDEV-CMHDHDCYSA-N 392.536 4.175 30 1 GIEF C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2cccc(OC)c2)cc1 40394394 LSTROLXJOMYVKS-DHZHZOJOSA-N 386.245 4.438 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C\C/C=C(\C)CC[C@@H]2OC(C)=O 238785809 LWIKHSRMXAERNW-MJXMZFHFSA-N 390.520 4.404 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CC[C@H]2OC(C)=O 255251751 OEGFAXMPAOHOCK-PIBZIWMISA-N 376.493 4.254 30 1 GIEF C#CCCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccccc12 299830087 WEBICJFVJMSZHE-UHFFFAOYSA-N 396.240 4.113 30 1 GIEF COC(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090663 ZWSPNFBVISCEEO-UHFFFAOYSA-N 394.193 4.274 30 1 GIEF C#CCOc1ccc(-c2nc3c4c(ccc3[nH]2)C(=O)c2ccccc2C4=O)cc1 587564322 PSIRYBPZLGYUTD-UHFFFAOYSA-N 378.387 4.017 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccccc2)nc1 587908385 SQJQCICUFCRRSX-UHFFFAOYSA-N 376.843 4.073 30 1 GIEF C=C1C[C@@H]2C[C@@H]2CN(S(=O)(=O)c2ccc(C)cc2)[C@@H]1COCc1ccccc1 95567065 JIBFEAKMEZDBFV-MQSCRBSSSA-N 397.540 4.167 30 3 GIEF COc1cc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc(OC)c1OC 5512438 IUEKGRRIQDZLEX-AUEPDCJTSA-N 398.488 4.042 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 26390820 HHROUKGGPXNOOL-FOQDYCOESA-N 388.552 4.219 30 1 GIEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccccc1C(F)(F)F 29046058 LCTCBVZZHDWKBB-KRWDZBQOSA-N 382.769 4.450 30 1 GIEF C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCC#N)c2ccccc21 38142814 FRXQCEXPOHRYSD-UHFFFAOYSA-N 385.471 4.385 30 1 GIEF C#Cc1cccc(Nc2ccnc3cc(OCCOC)c(OCCOC)cc23)c1 49067862 ZQYQKUIFZATHRG-UHFFFAOYSA-N 392.455 4.010 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@@H]1c1ccccc1 101646447 MYTCOLMMQIXIBI-ISKFKSNPSA-N 391.511 4.419 30 1 GIEF C[C@@]12C(=CC(=O)C[C@@H]1C#N)[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 169313947 WERHCNOECYOTDI-ZZNQJVMUSA-N 391.511 4.056 30 1 GIEF COc1ccc(O)c(C(=O)/C=C/c2cc(OC)c(Br)cc2OC)c1 261086076 COKADPURTUPBQP-GQCTYLIASA-N 393.233 4.077 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CCC#N)nc1-c1ccc(F)cc1)O2 587384376 KZMZYSBWGTZUDG-FQEVSTJZSA-N 390.418 4.200 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2oc(S)nc2c1 587897006 SPBFSKPFSVQMKG-UHFFFAOYSA-N 391.279 4.134 30 1 GIEF COC(=O)c1ccc(Br)cc1CC#Cc1cc(Cl)ccc1OC 587899054 YGMKJPKVZZCNAX-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCC(C)=CC(=O)OC(CO)CO 2356748410 CLHDCEGKGVHSTC-MZKRTTBSSA-N 378.553 4.408 30 1 GIEF Cc1ccc([C@@]2(COC(=O)C=Cc3ccccc3)CO2)c(OC(=O)C(C)C)c1 2356759509 UZOYGCFMXOUXPT-HSZRJFAPSA-N 380.440 4.039 30 1 GIEF Cc1nn(C)c(-n2cccc2)c1/C=N/OCc1ccc(C(=O)OC(C)(C)C)cc1 28473330 DPUTYIUHIGGQKN-OEAKJJBVSA-N 394.475 4.025 30 1 GIEF C=CCN1C(=O)/C(=C/c2ccc(-c3ccc4c(c3)C(=O)OC4)o2)SC1=S 28710834 QCDZQGHIZHXRQN-SXGWCWSVSA-N 383.450 4.004 30 1 GIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3F)cc1)C2=O 58575869 UVIQSPHHDMCVDK-XKZIYDEJSA-N 376.407 4.176 30 1 GIEF CCOC(=O)[C@H](C)Oc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 169346518 MRSDMQSBAFMLBE-BLMSOEDDSA-N 393.439 4.403 30 1 GIEF CC/C=C1/C(=O)[C@]2(C(=O)c3ccccc3)C[C@H]3CC[C@](CCC)(C2=O)[C@@]13OC 195418295 VDSYKNKWFOBZEA-VEBALHMDSA-N 380.484 4.329 30 1 GIEF N#Cc1cccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12 587002549 WITJJMVYSORYTE-PLNGDYQASA-N 382.217 4.139 30 1 GIEF N#Cc1ccc2nc(-c3ccccc3OCC(=O)Nc3ccccc3F)[nH]c2c1 587155352 XMNCJAIIEFMDPM-UHFFFAOYSA-N 386.386 4.258 30 1 GIEF C[C@H]1CC(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587888147 IKVRIHMJEWAQAN-ZDUSSCGKSA-N 386.278 4.394 30 1 GIEF CCN(CC)C(=O)Oc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1 1772603149 YKEKEEWUAKLXGN-NTEUORMPSA-N 382.460 4.195 30 1 GIEF C[C@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857599379 OVQODQHLBGSFAU-KRWDZBQOSA-N 398.381 4.198 30 1 GIEF C[C@@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)NC(N)=O 8582035 BBOJRUNYDZZGNH-AWEZNQCLSA-N 379.441 4.136 30 1 GIEF Cc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(C#N)c3)CC2)cc1 13443560 MWXMIUQKKOBQAH-UHFFFAOYSA-N 390.531 4.333 30 1 GIEF C=CCN(CC=C)c1nc(NCc2ccc(OC)cc2)c2ncn(C(C)C)c2n1 26637038 NDRPWFUBQYAYPV-UHFFFAOYSA-N 392.507 4.206 30 1 GIEF O=C1N/C(=N\c2nc3ccccc3s2)S/C1=C/c1ccc([N+](=O)[O-])cc1 45498049 KXBLZBZSMUAGFG-NTEUORMPSA-N 382.426 4.096 30 1 GIEF CCN(CC)C(=O)c1[nH]c(-c2ccc(Cl)cc2)c(C#N)c1Br 103275573 HWNKWSFYQDODAX-UHFFFAOYSA-N 380.673 4.451 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587349919 QUZSYVHONYNLSJ-KKLQWCBXSA-N 398.430 4.404 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)O2 587382636 QQMHUIUOBMAEJF-LJQANCHMSA-N 391.393 4.332 30 1 GIEF C[C@@]1(c2ccccc2OCC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587572787 QWZDFLTZRDJPLG-REWPJTCUSA-N 387.391 4.172 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncc(C(=O)O)c2oc(C(C)(C)C)nc12 587913065 GKBOIEHHVUJCAU-UHFFFAOYSA-N 384.819 4.280 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)[C@@H]1OC(C)=O 2356322409 BVXLMMNMQUPTKS-XJYAZGNWSA-N 384.516 4.282 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c2cc[nH]c12 587896370 ROOUZBKXXZKLRY-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF CCCn1nnc2cc(C(=O)OCC)cc(C#Cc3cc(Cl)ccc3OC)c21 587911703 NPGPACPYOHLYOB-UHFFFAOYSA-N 397.862 4.080 30 1 GIEF CC=Cc1cc2c(cn1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@H]1C2 2356378570 OYPJBWUSPIIITL-QMHWCDLVSA-N 383.488 4.331 30 1 GIEF CCC(C)(C)/N=C(\NC#N)Nc1ccc(I)c(N=[N+]=[N-])c1 13777075 YBNICIGGFUYGDZ-UHFFFAOYSA-N 397.224 4.260 30 1 GIEF COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4)cc3)c(=O)oc12 95562870 NNYCROVWJQUOOC-ZHACJKMWSA-N 398.438 4.034 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 103537697 CYMUPJXWBLJEOK-AZZGVMCLSA-N 385.460 4.408 30 1 GIEF N#Cc1cc2nc(-c3cc(C(F)(F)F)ncc3Br)[nH]c2cc1C#N 587116387 VOOFDCSXNAMCQC-UHFFFAOYSA-N 392.138 4.150 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@H](N)Cc3c[nH]c4ccc(F)cc34)nc2c1 587174442 JUWGWUNOZRXYFX-CQSZACIVSA-N 398.239 4.060 30 1 GIEF CC(C)(C)OC(=O)N[C@@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)C1CCCC1 587224234 GPWNVSVGHLLYTM-CQSZACIVSA-N 375.860 4.239 30 1 GIEF Cc1ccc([C@]2([C@H](F)C#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587558884 XXPCUJFCJSFJIE-ZRCGQRJVSA-N 389.382 4.419 30 1 GIEF Cc1c(C#N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894136 AVIIHLYONBPFBR-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(O)c(Cl)c1F 587894584 PXWSGLFAXPAUSZ-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF CO/N=C/c1c(N)ncnc1Nc1ccc(OCc2ccccc2)c(Cl)c1 29044434 DFPVBLYULSUJRC-YSURURNPSA-N 383.839 4.015 30 1 GIEF CCO/C(=C\c1ccc(OC)c(F)c1)C(=O)c1cc(OC)c(OC)c(OC)c1 38477844 SOKICPROPYKOKI-YVLHZVERSA-N 390.407 4.120 30 1 GIEF Cc1cccc2cc(/C=N/NC(=S)Nc3ccc([N+](=O)[O-])cc3)c(Cl)nc12 72109763 IIGKLEDDJCPEAY-KEBDBYFISA-N 399.863 4.425 30 1 GIEF Cc1ccc([C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1 82065026 NDTZKBSGKCAMLV-ROUUACIJSA-N 399.516 4.079 30 1 GIEF CCCCCCCCCCCCCC[C@@H](O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584173 YXLYXAOUYJPPAX-CEMLEFRQSA-N 382.541 4.240 30 1 GIEF biogenic,in-vitro Cc1ccc2c(c1)C(=O)/C(=C\c1ccc(O)c(O)c1)[C@@H](c1ccc(O)c(O)c1)O2 103215139 BQOXNCYNCLWQQP-CBFKJKJLSA-N 390.391 4.217 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CCC=C(C)CCC[C@H](C)[C@H]2OC(C)=O 254133090 KSMMWIWWLQEPOL-KGAWRJCZSA-N 376.493 4.110 30 1 GIEF O=C1CCc2cc3nc(CCCCCC#CCO[C@@H]4CCCCO4)[nH]c3cc2N1 586910908 TXFDAVMTPAYSET-QHCPKHFHSA-N 395.503 4.097 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)O2 587383697 ZWUWDIQWTVWOFO-SJLPKXTDSA-N 378.325 4.318 30 1 GIEF CC(C)(O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894427 JEVXFKDMLJXBPD-UHFFFAOYSA-N 394.273 4.070 30 1 GIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc3ncccc32)cc1 1772623233 BTWDBLMDZDLLDF-UHFFFAOYSA-N 380.492 4.377 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@@H](c2ccncc2)NC(=O)N1C 1772656669 PGHHBZPTDNJGMB-LJQANCHMSA-N 387.468 4.204 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C=C(C)C)[C@H]1OC(C)=O 2356441575 XFGXVQDLQPBOBU-JZUJQQFUSA-N 376.493 4.014 30 1 GIEF C=C(C)[C@H]1Cc2c(ccc3c(=O)c(-c4cc5c(cc4OC)OCO5)coc23)O1 13462714 SXUMBHWIVWENNM-QGZVFWFLSA-N 378.380 4.077 30 1 GIEF biogenic Cc1ccc(/C(=N/O)N2CCCN(C)CC2)c(Oc2cccc(C(C)C)c2)n1 72103162 IOKMTJWOBJFVIG-FLFQWRMESA-N 382.508 4.079 30 1 GIEF CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2ccccc2)cc(C)c1O 96913610 ASYPCPRISIIZBN-UHFFFAOYSA-N 389.459 4.027 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4[C@@H](C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714136 LNMAECPRKKFQNM-HPGFXGRZSA-N 384.564 4.149 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC#N)cc2)N1 587732351 LIPSCFRWCRZSPY-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF CCc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2[nH]1 587887966 DLYIXBCDVLPFII-UHFFFAOYSA-N 386.282 4.143 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](C#N)C(=O)OC(C)(C)C)nc1 587907807 GJIBIZIZDZWVQX-QGZVFWFLSA-N 382.847 4.092 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12 1857559117 MHBOSHGVIXCCEU-UWJYYQICSA-N 397.858 4.114 30 1 GIEF O=C(/C=C/c1ccco1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857614219 INUSEDYAEIXZAH-OUKQBFOZSA-N 384.439 4.428 30 1 GIEF C/C(COc1ccccc1)=N\N[C@H]1S[C@@H](C(C)C)C(=O)N1c1ccccc1 1857620175 CQXXSUOIWVGPIZ-LOFJRBAGSA-N 383.517 4.119 30 1 GIEF CC(=O)O[C@]1(C)CC=C2O[C@@H](C[C@@H]2C)C[C@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356457783 CBBOSFDWKOEJCI-SIGGWIMTSA-N 376.493 4.254 30 1 GIEF CCCCCCCCCCC[C@@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356790340 FLQCJKCMPKXTEB-SIKLNZKXSA-N 394.508 4.372 30 1 GIEF O=C1C2=C(c3ccccc31)[C@@H](c1ccccc1Cl)N1C(=O)CCSC1=N2 1626654 RYSIDVORKGPAKT-GOSISDBHSA-N 380.856 4.324 30 1 GIEF CCCCCCCCc1cn(-c2ccc(CCN3CCC(O)CC3)cc2)nn1 103275252 RAGSUALTAJFGRN-UHFFFAOYSA-N 384.568 4.170 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)nn2)cc1 113411521 IHQZGWDAMOPGRI-INIZCTEOSA-N 389.886 4.264 30 1 GIEF N#Cc1ccc(N2CCC(C(=O)N(CC3CC3)c3ccc(Cl)cc3)CC2)nc1 169304687 JVYMLWCWCYRJAT-UHFFFAOYSA-N 394.906 4.266 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@@]1(CO)O[C@@H]1CC/C(C)=C\COC(C)=O)C(C)C 238738623 BDSYTHICQUIAEQ-NMPVNTDSSA-N 394.552 4.384 30 1 GIEF COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)c(OC)c([N+](=O)[O-])c1 587260743 BVXZVOXMODKJBF-UHFFFAOYSA-N 392.293 4.046 30 1 GIEF N#Cc1ccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1 587586766 DHXAJHIAGGHFFG-OFNKIYASSA-N 382.375 4.448 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[C@@H]1CCCN1 587878981 DSLDSQOQBRNMDC-FQEVSTJZSA-N 387.310 4.128 30 1 GIEF Cn1cncc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883727 UVYDIHYURSIYME-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2n[nH]cc12 587889015 QBGZEMGUUUGDBR-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(O)c1F 587894194 CYGWVUZXYGXILS-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF CCOCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1[N+](=O)[O-] 587902329 RAMRUDSYCVAUOX-UHFFFAOYSA-N 375.808 4.072 30 1 GIEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1cccc(O)c1 1857558316 TWZZWTNVHCVUHH-RGVLZGJSSA-N 393.497 4.254 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#CCC3CCCC3)cc2)nc1C 1857763242 ZXJGCSDJVADLQJ-MFKUBSTISA-N 379.533 4.257 30 1 GIEF N#Cc1ccc(N2CCN(CCCCc3c[nH]c4ccc(F)cc34)CC2)cc1 13582479 MUXCNTSVWVAFRC-UHFFFAOYSA-N 376.479 4.324 30 1 GIEF C[C@H]1C=N[C@@H]2/C(=N/CCN3CCCCC3)Nc3cc(-c4ccccc4)sc3N12 72120109 LDKPTJRHAUNLFR-KKSFZXQISA-N 393.560 4.330 30 1 GIEF C=C(CC)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(C)c(OC)cc4[C@H]2C3=O)O1 238764246 JXJCGVQPZQIORS-ILWGZMRPSA-N 392.451 4.393 30 1 GIEF N#Cc1cc2nc(/C=C\c3cccc(I)c3)[nH]c2cc1C#N 587183627 FPEUTURXMDCWJY-PLNGDYQASA-N 396.191 4.081 30 1 GIEF CCCc1c(O)ccc2c1O[C@H](CCOc1ccc(C#N)cc1OC)CC2=O 587469607 OARUWBWVBAGNGY-OAHLLOKOSA-N 381.428 4.028 30 1 GIEF COC(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c1c(Br)cc1n[nH]cc12 587623328 QCIARRXRVHGMLB-UHFFFAOYSA-N 395.216 4.132 30 1 GIEF Cc1cnc(OC(C)C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587881162 HVTMHHFFHFANAM-UHFFFAOYSA-N 391.298 4.194 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@@H]1C(=O)Nc2c(Cl)cccc21 169724585 LEZGFKDPUJKKCI-AAIQVOQTSA-N 377.916 4.024 30 1 GIEF CCOC1=Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2C(C)(C)C1 222904725 MBVNYOSTHSRERK-UHFFFAOYSA-N 389.496 4.219 30 1 GIEF C[N@+]1(CCO)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846084 HWQNEOLBBSKQSE-SVQFXEJZSA-N 375.536 4.266 30 1 GIEF CC(C)COc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br 587022243 WKRIKIOHJBOTED-UHFFFAOYSA-N 377.267 4.355 30 1 GIEF C[C@]1(c2ccccc2OCC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572780 QWZDFLTZRDJPLG-NFBKMPQASA-N 387.391 4.172 30 1 GIEF C=CNNC1=C(C(=O)C(c2ccccc2)c2ccccc2)C(=O)c2ccccc21 957682752 BMVTUXUSUZUZOR-UHFFFAOYSA-N 380.447 4.233 30 1 GIEF CC(C)(S)C[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174115 FHCCOLMINPKEDE-SWLSCSKDSA-N 381.847 4.271 30 1 GIEF CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O 13559382 FFPSIWZAIUYZRD-UHFFFAOYSA-N 384.497 4.425 30 1 GIEF CCCCCCC/C=C1/C[C@@](CO)(COC(=O)CCc2ccccc2)OC1=O 34800517 KSRUZPKVCODWOH-JPFXZVHCSA-N 388.504 4.127 30 1 GIEF CCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82217228 WNXPXSBDOUXSKE-CALCHBBNSA-N 391.519 4.027 30 1 GIEF C=C1C[C@H](OC(=O)C=C(C)C)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)[C@@H]2OC(C)(C)O[C@H]12 238752902 MQINPODEJJHMGZ-QEVKJPCASA-N 392.536 4.148 30 1 GIEF O=C[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331404 JJXIJRUHGGKZBT-IRLDBZIGSA-N 398.336 4.263 30 1 GIEF CSc1nc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587847514 UICQIELBGJWDDK-ABKXIKBNSA-N 392.297 4.200 30 1 GIEF CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881483 YUPNKPCBWDMUJS-UHFFFAOYSA-N 381.690 4.399 30 1 GIEF C#Cc1ccccc1[C@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194783 RENJMVUKDUBTSJ-MJGOQNOKSA-N 393.792 4.203 30 1 GIEF Cc1cc(/C=N\n2cnnc2)c(C)n1-c1ccc(OCc2ccc(F)cc2)cc1 1167254 PPEALPPPINMQNJ-ZRGSRPPYSA-N 389.434 4.286 30 1 GIEF Cc1cccc(-c2ccc(-c3cccc4ccccc34)n2CC(=O)N=C(N)N)c1 29040141 XJNGANLWJAAEKM-UHFFFAOYSA-N 382.467 4.084 30 1 GIEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1cccc(C#N)c1 29547700 CYUNINXPZSNQRD-GOSISDBHSA-N 393.541 4.480 30 1 GIEF CC(C)(C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575938 XZBAGJYKQGGGDI-ZCFIWIBFSA-N 386.157 4.363 30 1 GIEF biogenic CCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)C3CC3)cc2)c(OC)c1 169706174 ACMGPQQMRHSLSP-GOSISDBHSA-N 391.511 4.341 30 1 GIEF COc1ccc(S)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896544 OBYFCHIUAISEIB-UHFFFAOYSA-N 380.296 4.001 30 1 GIEF CCOc1cc(/C=C(/C)[N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1O 587899329 BHYFHDJZMBMZKR-LCYFTJDESA-N 387.819 4.490 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(S(=O)(=O)C(F)(F)F)ccc1C 587914466 GCLPTSCKENHSJP-UHFFFAOYSA-N 388.794 4.350 30 1 GIEF C=CCc1cc(/C=C2\CNC/C(=C\c3ccc(O)c(CC=C)c3)C2=O)ccc1O 1772596311 USJQRYGDASVCPR-JFMUQQRKSA-N 387.479 4.194 30 1 GIEF COC(=O)C(C)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)[C@H](OC(C)=O)CC[C@@]12C 2356374887 JARDBLDBNZWSCS-SUUIZWKSSA-N 390.520 4.239 30 1 GIEF C=C1C[C@H](OC(=O)CC(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@H]2OC(C)(C)O[C@@H]12 2356433979 AHEMAAQOINXZNG-UJZCHPACSA-N 394.552 4.228 30 1 GIEF Nc1ncnc(C#Cc2ccc(N3CCCCC3)nc2)c1-c1ccc(Cl)cc1 28646586 LFISUXYFCHZUCH-UHFFFAOYSA-N 389.890 4.164 30 1 GIEF C=CCN(C)c1nc(NCc2cccc(C)c2)nc(Oc2ccc(OC)cc2)n1 82066322 KRAKKSSJGKPMBT-UHFFFAOYSA-N 391.475 4.215 30 1 GIEF N#C[C@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169721912 KONZWKYTLUAFJD-WRWLIDTKSA-N 387.395 4.226 30 1 GIEF N#Cc1cc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cc1C(F)(F)F 587042409 TVGJLARGECBIGS-SJORKVTESA-N 388.418 4.400 30 1 GIEF Cn1cccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342246 MHCCRPFGQAZZCP-RBBKRZOGSA-N 376.387 4.038 30 1 GIEF COc1cc2c3c(c1)O[C@](C)([C@H](C#N)c1ccc(Br)cc1)[C@@H](C2)C3=O 587418990 QVLZEGBKINPRRI-YRNRMSPPSA-N 398.256 4.271 30 1 GIEF COc1cccc([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587736021 YCFOWJPGKHECQX-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Oc2c([N+](=O)[O-])ncn2C)cc1 587907302 JHNWUDSLYOYZNL-UHFFFAOYSA-N 383.791 4.182 30 1 GIEF COc1cc2c(cc1OC)[C@]1(c3cc(Cl)ccc3OC[C@H]1C#N)N(C)[C@@H](C)C2 962626780 NBITZWHBUUVFOC-ZIACGZRISA-N 398.890 4.009 30 1 GIEF C=CCOc1ccc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963236928 SUUCNUMCOVYMIB-CTNGQTDRSA-N 394.858 4.141 30 1 GIEF COc1ccc2[nH]c(-c3ccccc3)cc(=N/N=C/c3cccc(OC)c3O)c2c1 1857567730 YPZKURBFNYVFRV-MFKUBSTISA-N 399.450 4.493 30 1 GIEF Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1CCc1ccc(C(=O)O)cc1 1857642077 RBTYCEUFXIHNRN-UHFFFAOYSA-N 379.847 4.498 30 1 GIEF C=CCC=Cc1cc2c(cc1O)O[C@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 2356620916 IWBCQVBHUFYGAK-VXKWHMMOSA-N 394.423 4.119 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC(CO)CO 2356748409 CLHDCEGKGVHSTC-MIZPHKNDSA-N 378.553 4.408 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1 35259979 FARBKEHOFCZKSX-LBPRGKRZSA-N 389.908 4.287 30 1 GIEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)s2)C1=O 138249561 LCZJDBPFUDKXOT-LJQANCHMSA-N 376.499 4.096 30 1 GIEF Cc1ccc(N2CCc3ncnc(NCc4ccc5cc[nH]c5c4)c3C2)c(C#N)c1 148484496 BEWVSTIRWSWSRV-UHFFFAOYSA-N 394.482 4.313 30 1 GIEF COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1C#Cc1ccsc1 167169210 QNKKPFZLPKBJKJ-UHFFFAOYSA-N 380.473 4.027 30 1 GIEF CC(=O)O[C@@]1(C)C/C=C2/O[C@H](C[C@@H]2C)C[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 169310498 CBBOSFDWKOEJCI-RIZNSEKWSA-N 376.493 4.254 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cc(CCC(=O)O)no2)cc1 587906330 AOCBLEORFNSNTO-UHFFFAOYSA-N 381.815 4.421 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1C#N 587917378 IQEJCCSXDSDFJI-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF Cc1ccc(F)c(NC(=O)Nc2ccccc2C#Cc2ccc3nccn3n2)c1 1772628648 FQYUYPWONXCUEZ-UHFFFAOYSA-N 385.402 4.221 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](OC(C)=O)[C@H]2O[C@@]12C 2356481406 PIRBWKHZKPMBQG-JPVHLGFFSA-N 378.509 4.356 30 1 GIEF O=C1C(Nc2cccc(Cl)c2)=C(Cl)C(=O)c2[nH]c(-c3ccncc3)nc21 40847905 MWCLNRRRGRPIQH-UHFFFAOYSA-N 385.210 4.067 30 1 GIEF CCCCCCCC[C@@H](O)[C@H](CCCCCCCC(=O)O)OP(=O)(O)O 71758421 UELBXEKQONEDKM-SJORKVTESA-N 396.461 4.391 30 1 GIEF in-vitro C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 119077054 BSNZFQANPMIOIU-DHONXZKXSA-N 386.624 4.122 30 1 GIEF CC(C)C1=CC=CC(=O)[C@@]2(C1)N[C@@H](C)Cc1ccc(F)c(Br)c12 587823696 QYZZSCXAGLZSIS-HXPMCKFVSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2sncc2c1 587898016 AXEGDSUZDLBZKF-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=CC[C@@H](C)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963149124 DRIPGYHPXIWHOE-GYCJOSAFSA-N 394.515 4.412 30 1 GIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H](CCC2=CC[C@@H](c3ccoc3)OC2=O)C1(C)C 2356392475 CUEAZXOXMHQMMQ-YZGWKJHDSA-N 386.444 4.077 30 1 GIEF CCC=CC[C@H](C=C[C@H]1C=CC(=O)[C@H]1CC=CCCCC(=O)OC)OC(C)=O 2356579860 FZOZVCFDRURPGE-HBMCJLEFSA-N 388.504 4.492 30 1 GIEF COC(=O)c1cccc(C#CCCCCC(=O)c2ncc(-c3ccccn3)o2)c1 14980001 NELYRIUOURRYFN-UHFFFAOYSA-N 388.423 4.318 30 1 GIEF CO/N=C(\c1cc(OC)c(OC)c(OC)c1)c1csc(-c2ccccc2)n1 72114892 UFWGMAFLYBFNBY-RELWKKBWSA-N 384.457 4.235 30 1 GIEF Cc1cc(N2C(=O)CS[C@@H]2c2ccc(C#N)cc2)nc(C)c1Br 169351003 SAHVMQYBYPAAOH-QGZVFWFLSA-N 388.290 4.111 30 1 GIEF CCOc1ccc(C=Nc2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587369363 GOTQSFLDHRRAED-UHFFFAOYSA-N 386.411 4.252 30 1 GIEF COC(=O)c1ccc(Sc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)cc1 28566917 YTGGZUORAYDWQE-UHFFFAOYSA-N 386.436 4.012 30 1 GIEF Cc1noc(C(C)C)c1C(=O)N[C@H](C(=O)c1ccc(C#N)c(F)c1)C(C)(C)C 84714857 LBCLKSUDHMQCPT-LJQANCHMSA-N 385.439 4.145 30 1 GIEF 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(OC)cc1 103223698 FEDLKFIMCHFAEO-FRSVKTGGSA-N 384.472 4.165 30 1 GIEF COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1c(C)cc(C)cc1C 169312662 PXDNUQMVHRSQBW-YVNNLAQVSA-N 393.439 4.333 30 1 GIEF C#Cc1cc(Oc2cnc(NC(=O)CC(C)(C)C)nc2N)c(C(C)C)cc1OC 202440496 LKORGCONUKJFDA-UHFFFAOYSA-N 396.491 4.339 30 1 GIEF C=C1C(=O)OC[C@@H]1CCOC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 299871103 XTBBYYUNVKBTBS-VIFPVBQESA-N 397.271 4.392 30 1 GIEF CCOC(=O)c1nc(Br)ccc1C#Cc1cc(Cl)ccc1OC 587910452 BIKFBZJJTAQYJC-UHFFFAOYSA-N 394.652 4.083 30 1 GIEF COc1cc(OC)c(C(=O)C=Cc2cccc(Br)c2)c(OC)c1 2356317307 GKRFADZHHSTWCF-UHFFFAOYSA-N 377.234 4.371 30 1 GIEF CC1=CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)C2=C(O)C(=Cc3ccc(O)cc3)NC2=O)C1 2356325522 PGZBSQFNTVASLO-QSFMABPGSA-N 391.467 4.039 30 1 GIEF CCCCC1=CC2=CC(=O)[C@@](C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1 13817359 CFIHYMXDIHOLKK-HSZRJFAPSA-N 379.456 4.255 30 3 GIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](C)O2 15211374 BVNKWNRETUIZFZ-RBZFPXEDSA-N 386.444 4.351 30 1 GIEF biogenic N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCCC[C@H]1Cc1ccccc1 28137722 ATKPXDWAWZQOBG-RBUKOAKNSA-N 384.907 4.049 30 1 GIEF C=CCNC(=O)C1(N(C(=O)c2cccnc2)[C@@H](C)c2ccccc2)CCCCC1 28953303 XLABTKRRFXJPNS-IBGZPJMESA-N 391.515 4.290 30 1 GIEF Cc1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)c2nc(C)cc(O)n2)cc1 66259808 NLKZMBHNESNVCV-XIEYBQDHSA-N 380.835 4.152 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1Cl 103192891 PRAAQCXARDMQPA-KCDOPAPYSA-N 395.286 4.368 30 1 GIEF N#CC1(c2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CC1 587879226 MSPCHRSVALTYNZ-UHFFFAOYSA-N 383.278 4.259 30 1 GIEF CC[C@H](N)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895280 FCCYOZFOLNPOBC-IBGZPJMESA-N 393.289 4.253 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1NC(=O)C(C)(C)C 587900754 RIDQTMREVASFQN-UHFFFAOYSA-N 385.847 4.431 30 1 GIEF N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1Cc1nc2cccnc2[nH]1 963199833 ZKBFOSYBASKSNH-FCHUYYIVSA-N 379.467 4.365 30 1 GIEF N#Cc1c(OCC(=O)O)nc(-c2cccc3ccccc23)nc1-c1ccccc1 26731390 XOBBGSKTPLRHOK-UHFFFAOYSA-N 381.391 4.299 30 1 GIEF C=C(C)CNc1ncnc2sc3c(=O)n(-c4cccc(Cl)c4)cnc3c12 71294697 VUZLYBRTAQEVIR-UHFFFAOYSA-N 383.864 4.032 30 1 GIEF N#Cc1cc(F)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(F)c1 587558429 SDONAIHRZKNPSU-RXVVDRJESA-N 379.318 4.245 30 1 GIEF Cc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1CC#N 587748658 AXAIWJBCCYENNN-MGNBDDOMSA-N 376.273 4.154 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C=C2C(C)(C)C)N1 587824170 VAOZFGWEMWFEGF-JEOXALJRSA-N 378.285 4.429 30 1 GIEF COc1ccc(/C=C\Cc2nc3cc(C#N)cc(Br)c3[nH]2)c(OC)c1 587929088 PRKCKCBOLKSAAN-ARJAWSKDSA-N 398.260 4.470 30 1 GIEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1n[nH]c(-c2ccccc2F)n1 587946183 RDRHRPIZIRWWEF-UHFFFAOYSA-N 376.391 4.339 30 1 GIEF O=c1c2oc3nc(C(F)(F)F)ccc3c2ncn1/N=C/c1ccc(Cl)cc1 653690486 CMYKYBANPVKKSR-HCGXMYGOSA-N 392.724 4.092 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@H](OC(C)=O)CC[C@@H]4[C@@H]3CC[C@@]2(C)[C@H]1OC(C)=O 2356322406 BVXLMMNMQUPTKS-CYFNKAHPSA-N 384.516 4.282 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)[C@H]2CO1 2356383283 HYXUISFNSHWNBX-ODLKPZKQSA-N 392.879 4.032 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@](C)(OC(C)=O)CCC=C(C)CCC[C@H]3C 2356480188 SIDORMWRZIUUDO-QHMWIQTFSA-N 376.493 4.110 30 1 GIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@H]12 2356534275 ITJGGQBNZBMBLH-LTLOCAGFSA-N 392.536 4.149 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@@](C)(O)[C@H]1Cc2c(c3ccccc3oc2=O)O1 2356674717 RKKVQLIIGOFPJB-ZILOHOTNSA-N 398.499 4.291 30 1 GIEF C=C[C@H]1CC[C@H]2[C@@H]3CCC(=O)[C@@](CCC(=O)OC)(COC(C)=O)[C@H]3CC[C@@]21C 34166825 UAGNMZDUATTXGU-HEVMPEIHSA-N 390.520 4.097 30 1 GIEF CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/[C@@H](C)c1ccccc1)C2 82084033 WKCBJHZQVJUXSZ-JKSUJKDBSA-N 380.492 4.212 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@H]1C3 257422590 GBAYHCBQSSWKTG-YQKAUVFSSA-N 390.520 4.073 30 1 GIEF endogenous,in-man COC(=O)[C@@H](CCC#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509477 ZIRCODDKLMBCJY-JPYJTQIMSA-N 383.488 4.408 30 1 GIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881352 VNMFFETUGPDHDV-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF Cn1ccc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587883514 MYPQRKIEKAKDMA-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF N#Cc1cc2ncccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587886127 CZTGAHODOBCTEA-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Nc2cccc(C(=O)O)c2)o1 587912712 WCVMNGAKUMKVHH-UHFFFAOYSA-N 395.798 4.292 30 1 GIEF COC(=O)C=C(C)C[C@H](OC(C)=O)[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@H]1C 2356497178 DFFCAAPJUPLECN-AGYQJMCHSA-N 390.520 4.405 30 1 GIEF COc1ccc(C=CC(=O)c2c(O)cc(OC)c3c2OC(C)(C)C=C3)cc1OC 2356658289 MYVVQLOQHTYUSA-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)C=N[C@@H]6[C@H]2[C@H]1[C@@H](OC(=O)C(C)=CC)[C@H](O)[C@H]3[C@@]46CCC5 2356787593 VHNBBQRITVSNFR-IURIHHQGSA-N 395.543 4.087 30 1 GIEF CC(C)/N=C1\S/C(=C\c2ccc(OCCCO)cc2)C(=O)N1c1ccccc1 49784629 WBYAFZQOHLFETL-BLFRMDKKSA-N 396.512 4.333 30 1 GIEF O/C(=N\c1ccc2nc(-c3cccc(C(F)(F)F)c3)nn2c1)C1CCOCC1 82081625 ZWGRUQXGXIQTKB-UHFFFAOYSA-N 390.365 4.430 30 1 GIEF C=CCc1cccc(OCCSc2nc3ccccc3n2CC(=O)OC)c1 95595356 RBDZNAQQRYUWLX-UHFFFAOYSA-N 382.485 4.109 30 1 GIEF Cc1ccc([C@@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169362979 OMLYGPJMLHLXOI-TUFLPTIASA-N 392.572 4.295 30 1 GIEF C[C@@H](NC(=O)Nc1cc2[nH]nc(-c3cccc(C#N)c3)c2cn1)c1ccccc1 261157541 QGRCDNBSOKRSBP-CQSZACIVSA-N 382.427 4.379 30 1 GIEF CC[C@H](NC)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587883845 ATLFOZTYGWPINW-FQEVSTJZSA-N 389.326 4.374 30 1 GIEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H](c1ccccc1)[C@H](O)O2 2356433857 WUINAHJBQJGVTG-HYBUGGRVSA-N 388.419 4.140 30 1 GIEF CC(=O)S[C@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@]21C 17147106 LKDYVUDIVKQQJE-ZKHIMWLXSA-N 376.518 4.072 30 1 GIEF CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2 29047341 XELSLLUJXUXNOB-JWQCQUIFSA-N 381.560 4.349 30 1 GIEF C[C@@H](NC(=O)[C@H](C#N)C(C)(C)C)[C@@H](Oc1ccccc1C#N)c1ccccc1 29390125 VMJXEHMUZRVZCG-LKUPVBHCSA-N 375.472 4.369 30 1 GIEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)cc1 40867038 DXZLNAYCGLSUNW-LJQANCHMSA-N 378.877 4.450 30 1 GIEF CC(C)(C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575936 XZBAGJYKQGGGDI-LURJTMIESA-N 386.157 4.363 30 1 GIEF biogenic CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2ccc(C#N)cc2[nH]1 587054267 JIPMCVPHPNKUTI-KRWDZBQOSA-N 397.822 4.123 30 1 GIEF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cn1 587247068 GJSHHWJXGYFXRZ-UHFFFAOYSA-N 398.264 4.244 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)cc2F)N1 587725697 RQCSKLAZNSYYOF-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(Br)c([N+](=O)[O-])c1C 587910834 VCXPTJPLOWJCNT-UHFFFAOYSA-N 381.613 4.123 30 1 GIEF O=C1C(=Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)C(=O)c2ccccc21 653869576 XFUAIDJRQHJHQZ-UHFFFAOYSA-N 394.474 4.476 30 1 GIEF CCCCCC=CC[C@@H]1O[C@@H]1CC=CCC=CCCCC(=O)OC(CO)CO 2356343433 OKCHDUJPLFYNPT-FCHUYYIVSA-N 394.552 4.240 30 1 GIEF CCCCCCCCCCC[C@H](O)CC(=O)N[C@H](Cc1ccccc1)C(=O)O 2356699646 CSDAKHXEYAPDJI-LEWJYISDSA-N 391.552 4.470 30 1 GIEF COC(=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 38140215 VJVONQVYXQDNIM-COOWNZDPSA-N 380.525 4.477 30 1 GIEF N#Cc1c(N2CCC(c3ccccc3)CC2)ccn2c(CC(F)(F)F)nnc12 95578133 PBDSMSNNSQQDPD-UHFFFAOYSA-N 385.393 4.090 30 1 GIEF CC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893364 QMHRUFVGKDMBTQ-UHFFFAOYSA-N 396.220 4.185 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ccncc12 587899094 RWXBDYFPBDVVCR-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF COc1ccc([C@H](O)[C@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587937175 NSGQUOYNNWNOQE-DYZYQPBXSA-N 375.350 4.299 30 1 GIEF CCCNC(=O)N1[C@H](C#N)[C@H](c2ccc(-c3ccc(C4CC4)cc3)cc2)[C@H]1CO 1772637180 CAYUPNMWWBDFSR-ZLNRFVROSA-N 389.499 4.003 30 1 GIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)cc1)c1cc2cc(Cl)ccc2o1 28100296 QJLCFHLTMFBQHT-UHFFFAOYSA-N 385.228 4.454 30 1 GIEF COc1cc(OC)c(/C=C/C(=O)c2cn(C)c3ccc(OC)cc23)c(OC)c1 72124950 CUQAZBULPWCWPQ-VQHVLOKHSA-N 381.428 4.109 30 1 GIEF C=CCOC(=O)C1=C(C)N=C(C)[C@@H](C(=O)OCC=C)[C@@H]1/C=C/c1ccccc1 136310268 CNOBKWQGFCANAB-RXKWHAPPSA-N 379.456 4.139 30 1 GIEF C[C@]1(c2ccc(N)c(C#N)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587331505 DIHRIVDYMARLDG-FYYLOGMGSA-N 388.398 4.259 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796372 JYVRYVNLGFRJSJ-SRBZOADZSA-N 384.289 4.093 30 1 GIEF CN1C(=O)C[C@H]2CN[C@@](CC#N)(c3ccc(Cl)cc3Cl)c3cccc1c32 963025702 MLOYMWVZILSCSN-YUNKPMOVSA-N 386.282 4.204 30 1 GIEF CC1=C(C)C(=O)C([C@@H](c2cccnc2)c2cccc(/C=C/C(=O)O)c2)=C(C)C1=O 43300317 WTXUUHOGSMLFHZ-DGSRBQDKSA-N 387.435 4.116 30 1 GIEF CC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)c(Cl)c1 58608955 JUWTUHINWPZZRT-LSFURLLWSA-N 395.793 4.339 30 1 GIEF CC(C)(C)OC(=O)N1CCc2scc(-c3nc4ccc(C#N)cc4[nH]3)c2C1 587032563 YKDNNQROMYSXMV-UHFFFAOYSA-N 380.473 4.456 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)[nH]c2c1 587886172 FMOQPIBAOQJTPM-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CC2)s1 587897485 GBUHNLYFZLAHQD-UHFFFAOYSA-N 392.307 4.358 30 1 GIEF C[C@H]1CC(Cc2ccc(F)cc2)C[C@@H](C)N1CC#Cc1ccc2[nH]c(=O)[nH]c2c1 28225925 WFBYLXILHXZFDH-XEWABKELSA-N 391.490 4.079 30 1 GIEF CC1=C2NC[C@H]3[C@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 36188776 WKVCWVDKNDNMPA-DUAILRCHSA-N 386.580 4.206 30 1 GIEF COc1ccc(C(=O)CSc2nc3c(C)cccc3cc2C#N)cc1OC 39980784 JJBOUZKSKFHCOC-UHFFFAOYSA-N 378.453 4.407 30 1 GIEF CC[C@@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883140 YHGHBPBYPDANGF-LJQANCHMSA-N 376.283 4.147 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 2356375002 MAEVXWFGXDQDNK-IVFBXXIMSA-N 390.520 4.095 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C(=O)[C@H]1OC(=O)C(C)=CC)[C@@H](OC(C)=O)CC[C@H]2C 2356426128 QGZZRVPGESJJMW-GCGWTYSTSA-N 376.493 4.014 30 1 GIEF C=C(C)COC1=CC(=O)/C(=C2\N=CNC(C(F)(F)F)=C2c2ccccc2)C=C1 103726847 JGTQCHQOTGFYMK-MNDPQUGUSA-N 386.373 4.461 30 3 GIEF COc1cc(/C(=N\OC(C)=O)c2ccc3ccccc3c2)cc(OC)c1OC 40422533 NXLTUMXRUVBGSK-LNVKXUELSA-N 379.412 4.181 30 1 GIEF N#Cc1ccc(N2N=C(c3ccc(C(=O)O)cc3)C[C@H]2Cc2ccccc2)cc1 58583681 UCVPVVQHKKBCJU-JOCHJYFZSA-N 381.435 4.482 30 1 GIEF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C=N/OCc2ccccc2)cc1 299857518 FHVKUUAXZYQIOZ-ZHNJOBQTSA-N 375.424 4.312 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](COc2ccc(C#N)cc2)N1 587740855 LAYHPUYYYZZANU-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-n1cccc1 587879217 MMEVXRXCXLXHGP-UHFFFAOYSA-N 383.278 4.495 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)c(F)c2)[nH]c2cc[nH]c12 1857618135 JKGUCPYXJQZGAW-UHFFFAOYSA-N 398.401 4.415 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCCC(C)=CCC[C@@]3(C)O[C@H]3C[C@H]12 2356507920 KSMMWIWWLQEPOL-PNIWEMOXSA-N 376.493 4.110 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356584922 XGMCSYYKIOLCAW-NPMABZOXSA-N 380.440 4.043 30 1 GIEF N#Cc1ccc(-c2ccc(OC[C@@H](c3ccc(F)cc3)N(O)C=O)cc2)cc1 29333719 BXGFONUNBZSLOU-QFIPXVFZSA-N 376.387 4.332 30 1 GIEF O/N=C(\NC[C@@H]1CCCO1)c1ccc(Oc2cc(Cl)ccc2Cl)nc1 72103348 RQVOIYOMDATHGA-ZDUSSCGKSA-N 382.247 4.085 30 1 GIEF O/N=C1/CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21 100411204 JIGTUWSTWHIQQU-CRDWIWAJSA-N 388.471 4.213 30 1 GIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@H](c2ccc([N+](=O)[O-])cc2)N1 103208454 VTDXFVAJBACLCS-LJQANCHMSA-N 393.472 4.255 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O 169301637 WMGWWFHPPNGBBT-DPVUHBOLSA-N 376.493 4.014 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3)nc2c1 586996341 FTJFOEJKACDQJF-CYBMUJFWSA-N 375.657 4.093 30 1 GIEF N#Cc1cccc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12 587231199 NEBTUNDGDXOMNF-UHFFFAOYSA-N 397.438 4.324 30 1 GIEF COc1cc2c3c(c1)O[C@@](C)(c1ccc(C#N)cc1OCC1CC1)[C@@H](C2)C3=O 587428881 MUYLNJYSCMUHDU-MBSDFSHPSA-N 375.424 4.018 30 1 GIEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C=Cc3ccccc3)[C@@H]21 2356422700 SLXJZNZUAGREQY-CDNPTYMBSA-N 384.516 4.366 30 1 GIEF C#C[C@@H]1C[C@@H]2[C@@H]3CCC4=C[C@@H](OC(C)=O)CC[C@@H]4[C@H]3CC[C@]2(C)[C@H]1OC(C)=O 61389407 BVXLMMNMQUPTKS-RCXLSIBKSA-N 384.516 4.282 30 3 GIEF in-man C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)CCc4ccccc4)[C@@H]3C[C@H]12 103201662 IADOWUOJXWNJJH-GYLOJLNCSA-N 382.500 4.475 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1O[C@]1(C)CC/C=C(\C)CCC[C@H](C)[C@H]2OC(C)=O 135755693 KSMMWIWWLQEPOL-FDLBMECASA-N 376.493 4.110 30 1 GIEF N#CC[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570349 WAONLCVXZCRRQP-UGKGYDQZSA-N 375.355 4.302 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncc(F)cc12 587896253 OWPKPIZNRCICSN-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N(C)Cc2ccc(O)cc2)c1 587909908 CHRHMLGLEMFAJS-UHFFFAOYSA-N 394.858 4.054 30 1 GIEF O=[N+]([O-])c1ccc(CN2CCC(=NOCc3ccc(C(F)(F)F)cc3)CC2)o1 1857759586 MKWSRIKJQOZVFH-UHFFFAOYSA-N 397.353 4.375 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@]1(C=CC)C[C@]3(C[C@@H]21)C(=O)C[C@@]1(C(C)C)C[C@@H]31 2356353332 MKSIZNIZSVXLRJ-BPROJXMYSA-N 398.543 4.223 30 1 GIEF CCC(=O)c1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26164055 AWWKMQVPHGMHBJ-PUAOIOHZSA-N 396.446 4.255 30 1 GIEF Cc1ccc(SC2=C(Cl)C(=O)c3nc(-c4ccccn4)[nH]c3C2=O)cc1 29047447 MHNYUBPEIQQEKE-UHFFFAOYSA-N 381.844 4.402 30 1 GIEF CCCCCCCCCSCCCCCCCC(=O)NC[C@@H](O)CO 44181990 MHAVZYPWEPLKJL-LJQANCHMSA-N 375.619 4.280 30 1 GIEF COc1ccc([C@@](C#N)(CCCNCCc2ccc(O)cc2)C(C)C)cc1OC 58591920 LRNGSPGYBDHTHN-XMMPIXPASA-N 396.531 4.439 30 1 GIEF C=CCn1c(-c2cc3c(cc2C=C)OCO3)cc2ccc(OC)c(OC)c2c1=O 72114150 UBQWHAGVHMXWGC-UHFFFAOYSA-N 391.423 4.243 30 1 GIEF CCN(CC)C[C@@H](O)CN(/N=C/c1ccc(N(CC)CC)cc1)c1ccccc1 84731308 ZFWVWEXZMANBAH-HWEDYNCSSA-N 396.579 4.076 30 1 GIEF COc1cc(NC(=O)c2cccc([C@H](C)C#N)c2)ccc1-n1cnc(Cl)c1 103235415 IFRDWRMKAFHRIP-CYBMUJFWSA-N 380.835 4.414 30 1 GIEF Cc1cc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587893402 RPQIVQDTEWUFMK-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccno2)s1 587897395 BBPLCEWEVAFLGL-UHFFFAOYSA-N 391.279 4.420 30 1 GIEF CCOc1cc(/C=C\C(=O)O)cc(C#Cc2cc(Cl)ccc2OC)c1OC 587900905 WCSUEPCLOSVSFB-YHYXMXQVSA-N 386.831 4.254 30 1 GIEF COC(=O)CCC(=O)C1=CC=C2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356496557 XKVKXGBAWKDMBY-QJKHEFITSA-N 386.532 4.369 30 1 GIEF COC(=O)CCC(=O)N(O)c1cccc(COc2ccc3ccccc3c2)c1 29225744 FPEAKDAQWUZQMK-UHFFFAOYSA-N 379.412 4.094 30 1 GIEF CC1=C([C@@H](C)c2cccc(Oc3ccccc3)c2)O[C@H]2/C(=N/O)CCN2C1=O 38267676 FCRGQYVKIZANDE-LIMZVSJMSA-N 378.428 4.275 30 1 GIEF COc1ccc(C(=O)CS/C(N)=N/c2cccc3ccccc23)cc1[N+](=O)[O-] 68583982 DEILGGYGCCATEI-UHFFFAOYSA-N 395.440 4.319 30 1 GIEF biogenic CCOc1ccccc1[C@@](N)(c1nc2cc(C#N)cc(Cl)c2[nH]1)C(F)(F)F 587092838 NWNMJQDNCZSUTI-QGZVFWFLSA-N 394.784 4.251 30 1 GIEF COc1cc(OC)cc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501904 CUKWDGAMTFINNM-HSZRJFAPSA-N 377.440 4.357 30 1 GIEF COc1cccc([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587730001 FARYQRCZBCRIJZ-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF CCCCCCCCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1 1772582152 RBUNZKLINLPRDR-UHFFFAOYSA-N 377.462 4.042 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2Oc3cc(CCCCC)c(C(=O)OC)c(O)c3[C@H]12 2356738677 ZXRJRQBOVPOZJL-HRCNYPLYSA-N 388.504 4.493 30 1 GIEF CCCCCCC/C=C1/C[C@](CO)(COC(=O)CCc2ccccc2)OC1=O 34800518 KSRUZPKVCODWOH-BXDIUNCMSA-N 388.504 4.127 30 1 GIEF COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(N=C(N)N)c2cc1OC 95562338 WMSHGMMXBRHQHB-UHFFFAOYSA-N 398.466 4.491 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)/C=N\OC[C@@H](O)COCc1ccco1 195390892 BGSGDWJKMVQQEV-ACCGRMNPSA-N 389.492 4.037 30 1 GIEF C#CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587792842 MYAPKZFBIUGYEB-XCLFUZPHSA-N 388.280 4.398 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cc[nH]n2)c1 587881981 IJLBRSWTPOYOOZ-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF Cn1cnc2c(NCCc3ccccc3)nc(C#Cc3ccc(Cl)s3)nc21 1857585202 BSQOPKHFOQKBEZ-UHFFFAOYSA-N 393.903 4.133 30 1 GIEF CCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 1857644870 FLQCJKCMPKXTEB-KNQAVFIVSA-N 394.508 4.372 30 1 GIEF COC(=O)[C@@]1(OC(C)=O)C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100777068 GBAYHCBQSSWKTG-BZLQYKELSA-N 390.520 4.073 30 1 GIEF endogenous,in-man CCN(CCCCCCNC1=CC(=O)C(C)=C(C)C1=O)Cc1ccccc1OC 101464498 ASNWOHSUKKNPGO-UHFFFAOYSA-N 398.547 4.039 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1[C@@H]1C[C@H]1CN2 587887843 BPWPCHUXMFYRRX-DOTOQJQBSA-N 385.294 4.233 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2nccn2c1 587890734 BWBQEQIHCUPSOW-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Cl)c(-c2n[nH]c(=N)s2)c1 587920998 RPCZUEYKTKQTIH-UHFFFAOYSA-N 376.268 4.333 30 1 GIEF S=C(NCc1cnc2scc(C#CC3CC3)n12)Nc1cccc(Cl)c1 1857535598 WLRATFYHLBGJRT-UHFFFAOYSA-N 386.933 4.297 30 1 GIEF Cn1cc(S(=O)(=O)C/C(O)=N/c2ccccc2C(F)(F)F)c2ccccc21 2722175 TXYFQYKTWDVPDC-UHFFFAOYSA-N 396.390 4.259 30 1 GIEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O 13559372 BEVQOYNWYZWLQB-FQEVSTJZSA-N 390.888 4.380 30 1 GIEF CCCCCCCC[n+]1c(-c2ccc(S(C)(=O)=O)cc2)cn2cccnc21 66103865 DOCXPNZAXWURTH-UHFFFAOYSA-N 386.541 4.053 30 1 GIEF O/N=C(\NCc1ccccc1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72186485 LGCISDYDMQBBHB-UHFFFAOYSA-N 391.324 4.356 30 1 GIEF CCN(C)c1ncc(C(=O)N(CC(C)C)CC(C)C)c(-c2ccc(C#N)cc2)n1 82159860 JSUCRTJIQYXRAY-UHFFFAOYSA-N 393.535 4.226 30 1 GIEF CN(C)c1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587569504 GFQVGHWXJZGOHD-NFBKMPQASA-N 386.407 4.033 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc2c1cnn2C(C)C 587907391 LHAOWVBKNLAPQC-UHFFFAOYSA-N 382.847 4.466 30 1 GIEF C=CCOc1ccc(OCC=C)n1-c1cccc(-c2cccc(C(=O)O)n2)c1 587937037 GIKKOBZFFRKINR-UHFFFAOYSA-N 376.412 4.367 30 1 GIEF CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)CC(=O)C=C3[C@]12C 2356437400 RACYWTTYSJTPOV-KBKATYGGSA-N 384.516 4.431 30 1 GIEF O=C1N/C(=C/c2ccc(Br)cc2)C(O)=C1/C=N/Cc1ccccc1 19790777 PXFOGHRMLLOBDD-HXXYPFMASA-N 383.245 4.003 30 1 GIEF CCc1cc2c(s1)Nc1ccc(F)cc1N/C2=N\CCCN1CCOCC1 27995540 KXJBLJPXOPSSER-UHFFFAOYSA-N 388.512 4.088 30 1 GIEF CCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584429 PJHFOPCCHLVEMN-VSKRKVRLSA-N 396.524 4.031 30 1 GIEF biogenic,in-vitro CCC[C@@H](C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103205284 KLMWOONVTWCTIQ-GHONEHJGSA-N 389.402 4.466 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](F)C#N)N1 587718554 IWOGQRGCQATMAM-MZKGEVEHSA-N 377.232 4.228 30 1 GIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1 587878877 XLIVNLZPXULLCI-UHFFFAOYSA-N 392.282 4.111 30 1 GIEF C[C@@]1(c2ccc(OC[C@H]3CO3)cc2)c2ccsc2CCN1Cc1ccco1 962711038 SNHVUOBEUQYSHV-SIKLNZKXSA-N 381.497 4.441 30 1 GIEF CCCCCCC[C@H](O)C=C[C@@H]1[C@@H](O)CC(=O)[C@H]1CC=CCCCC(=O)O 2356652076 NXMMZTNQIJBMBC-IWFBPKFRSA-N 380.525 4.031 30 1 GIEF CC(=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccccc2)C2=C(C)C(=O)C[C@H](C(C)C)[C@@H]21 2356785122 RNGPYUPQJNOIRD-RLIDHQHUSA-N 380.484 4.398 30 1 GIEF C#CCSc1nc2sc(CCC)c(C)c2c(=O)n1-c1ccc(OC)cc1 28949104 QWKPEFZOLYPUDY-UHFFFAOYSA-N 384.526 4.442 30 1 GIEF CSc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)cc1 72101838 YVYLSVMRHNRFJF-JZJYNLBNSA-N 375.519 4.089 30 1 GIEF CS[C@H]1C(c2ccc(F)cc2)=NN(C(=O)Nc2ccc(C#N)cc2)C1(C)C 84687370 KRWPWLCZHSJGOJ-SFHVURJKSA-N 382.464 4.459 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O 169301635 WMGWWFHPPNGBBT-YHLGPQPYSA-N 376.493 4.014 30 1 GIEF O=C[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331409 JJXIJRUHGGKZBT-RBBKRZOGSA-N 398.336 4.263 30 1 GIEF N#Cc1ccc2c(c1)CCC[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571806 MKACOVQAJHGMRI-URXFXBBRSA-N 383.403 4.457 30 1 GIEF CCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C2CC2)n1 587885962 XSVFWODADBOQDX-UHFFFAOYSA-N 390.314 4.188 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2n[nH]cc2c1 587886427 HARPFRVANAFUKK-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C(Br)CCC1 587891196 RZIHZJDOEVUMKZ-UHFFFAOYSA-N 387.104 4.488 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@H]1CCCCN1Cc1ccccc1)C2 1772580392 DFKLKRLIFOPVEY-UMSHPIDHSA-N 377.484 4.424 30 1 GIEF CC(=O)O[C@H](CC(C)=CC(=O)O)[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 2356690168 OGJIWAKJLZXQIS-MHMMHEKKSA-N 376.493 4.317 30 1 GIEF C[S@](=O)c1ccc(-c2ccccc2[C@@H]2CCCC[C@H]2C(=O)NCC#N)cc1 28567741 DNYDODQFKVGCDR-FYQCMVGJSA-N 380.513 4.005 30 1 GIEF COCCOc1cc2ncc(C#N)c(N[C@@H]3C[C@H]3c3ccccc3)c2cc1OC 28952917 HUVCXVMEQIZCIY-FXAWDEMLSA-N 389.455 4.108 30 1 GIEF N#Cc1cccc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)n1 49111341 CTINQCBBNYRHAA-UHFFFAOYSA-N 383.879 4.089 30 1 GIEF O=C(Nc1ccc([N+](=O)[O-])cc1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68562797 DVJRJORFUAJNHC-UHFFFAOYSA-N 384.154 4.207 30 1 GIEF biogenic COc1ccc(/C(O)=N/c2ccc3nc(-c4cccc(F)c4)nn3c2)cc1F 82081720 XHLQBLVAJJSGTG-UHFFFAOYSA-N 380.354 4.319 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3ncoc3CCC(F)(F)F)nc2c1 587091618 GRLDOPOCQYZMNF-UHFFFAOYSA-N 385.143 4.347 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2ccc(CC(=O)OCC)cc2[nH]1 587228281 MBMXVBWFSPFMQO-UHFFFAOYSA-N 387.524 4.078 30 1 GIEF N#CC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1 587882010 JKCROTFKSGLGSM-UHFFFAOYSA-N 383.278 4.259 30 1 GIEF CC1=C2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C(C)C)CC[C@]2(C)[C@H](O)CC1=O 2356725853 ASFMFQBFHOUIAG-VKFKNLQPSA-N 382.500 4.334 30 1 GIEF CC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485698 HIQLOIOGTRDMIW-SESZIYJCSA-N 396.483 4.120 30 1 GIEF in-man C=C1[C@@H](N(C)C)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 31539394 GNRVDDAXIDKEFJ-VGAWZIALSA-N 385.592 4.446 30 1 GIEF Cc1nc(COc2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)cs1 587020258 KNPVOJAOICGJLX-UHFFFAOYSA-N 381.848 4.494 30 1 GIEF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(C#N)c(F)c3)nc2c1 587145327 WUIPFNRTPRJITB-UHFFFAOYSA-N 388.196 4.180 30 1 GIEF C[C@@H](O)c1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587879288 AVBOEHLKLKXUBB-GFCCVEGCSA-N 396.701 4.411 30 1 GIEF CC(C)Oc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1F 587895913 LCKXICQFSRHQMQ-UHFFFAOYSA-N 395.261 4.025 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(F)cccc1I 587917276 FJUNRNZSYLWSJC-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1 587918214 HAXJQAQCXAKTPG-UHFFFAOYSA-N 397.883 4.063 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(OC)cc12 1857590772 IBVPFUOZHDCKQL-FPOVZHCZSA-N 397.858 4.114 30 1 GIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)OC(C)=O 2356385330 XUOCIHJSRFXHHV-GZKYOTKSSA-N 378.509 4.382 30 1 GIEF C=C1C(=O)O[C@H](CCCCCCCCCCCCCOC(C)=O)[C@@H]1C(=O)O 2356478820 UJAPYEXSFLHVPF-RTBURBONSA-N 382.497 4.413 30 1 GIEF CC(=CC(=O)O)CCC=C[C@@H](C)CC[C@H](O)CC=CC(=O)c1csc(O)n1 2356630746 CFCOPHHGWOBNJM-GDBMZVCRSA-N 393.505 4.122 30 1 GIEF N#Cc1ccc(C(=O)Nc2ccc(N3CCCCC3)cc2N2CCCCC2)o1 29039435 QSPUWGIYPBXIJO-UHFFFAOYSA-N 378.476 4.384 30 1 GIEF CCOc1ccc2[nH]c(S[C@@H]3c4cc(C#N)ccc4OC(C)(C)[C@H]3O)nc2c1 40423267 DYBFCWUMAUKLKZ-MOPGFXCFSA-N 395.484 4.199 30 1 GIEF O=C(Nc1ccccc1[N+](=O)[O-])NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573602 WRYADOUQYYIPRX-UHFFFAOYSA-N 399.169 4.142 30 1 GIEF biogenic CCN(CC)CCCCOc1cc2c(cc1OC)C/C(=C/c1ccncc1)C2=O 84713328 AAGGVYSSHNZWQJ-ZHZULCJRSA-N 394.515 4.413 30 1 GIEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 103993529 RUUJEAHOABMCRW-UQNFDQQLSA-N 385.460 4.026 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cc(C)oc1C(F)(F)F)[C@@H](C2)C3=O 587421405 KQOCQDNLROWEQH-KPZWWZAWSA-N 377.318 4.172 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC#N)cc2)N1 587728729 AUVLPEXFJURHBD-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](COc2ccc(C#N)cc2)N1 587740853 LAYHPUYYYZZANU-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC 587881075 LXRFPVDHBKQJLZ-UHFFFAOYSA-N 392.282 4.111 30 1 GIEF COc1c(F)cc(F)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893358 QHJWEFQVTHGWBQ-UHFFFAOYSA-N 398.236 4.185 30 1 GIEF Cc1c(C)c2ccc(OC3CCN(Cc4ccc(C#N)cc4)CC3)cc2oc1=O 1857573626 NPBMASGVNYNLLH-UHFFFAOYSA-N 388.467 4.325 30 1 GIEF COc1cc(C=NCCNc2ccnc3cc(Cl)ccc23)cc(OC)c1OC 1857628513 TUROGEOTLUMBQH-UHFFFAOYSA-N 399.878 4.445 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@]1(CO)O[C@@H]1CCC(C)=CCOC(C)=O)C(C)C 2356419717 BDSYTHICQUIAEQ-SXSPYAJSSA-N 394.552 4.384 30 1 GIEF C=C1[C@@H](CCC(C)=CCO)[C@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]2C[C@H]1OC(C)=O 2356688969 TYAGAGGQBBYQMU-BQLVWXCYSA-N 392.536 4.199 30 1 GIEF CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc([N+](=O)[O-])cc1 72112997 NZUNCOLUCZCYGE-JOCHJYFZSA-N 399.515 4.083 30 1 GIEF CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(Oc2ccccc2)cc1 103192850 ULUBDDVHAIRNTA-DARPEHSRSA-N 376.412 4.368 30 1 GIEF CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=C(O)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 118933180 DVILNVCWTSDGHT-BESJYZOMSA-N 388.504 4.295 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@@]1(CO)O[C@H]1CC/C(C)=C/COC(C)=O)C(C)C 523042005 BDSYTHICQUIAEQ-VHVRIOBASA-N 394.552 4.384 30 1 GIEF biogenic Cc1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)n[nH]1 587882421 ZENQEPWTNTYWKE-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF CCOC(=O)c1nc2ccc(Cl)cn2c1C#Cc1cc(Cl)ccc1OC 587912017 CDFHAVAUQSFUEX-UHFFFAOYSA-N 389.238 4.226 30 1 GIEF C[C@H]([C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356374252 RERIDMXSVNSNNZ-XOHGRICLSA-N 397.603 4.468 30 1 GIEF O=C([C@@H]1O[C@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 5540338 WVPPKANAXCRNKN-KFUVJPJDSA-N 377.278 4.380 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(C)=O)[C@H]1C#Cc1ccccc1 26578857 GJHYUVGBLVHQNH-OAQYLSRUSA-N 385.463 4.095 30 1 GIEF N#Cc1c(N)nc(Sc2ccc(O)cc2)c(C#N)c1-c1ccc(O)c(Cl)c1 28566810 NMWJUEWBYOCIKJ-UHFFFAOYSA-N 394.843 4.290 30 1 GIEF N#CCSc1nc2sc3c(c2c(=O)n1-c1ccc(F)c(F)c1)CCCC3 28948865 OVROASJOTINJCS-UHFFFAOYSA-N 389.452 4.220 30 1 GIEF CN1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 34047191 GUMLAVFRUQTDSN-UHFFFAOYSA-N 395.597 4.152 30 1 GIEF COc1ccc(C(=NNc2cccc(C(=O)O)c2)c2ccc(OC)cc2)cc1 68581829 QPFPVYZEFJLVBB-UHFFFAOYSA-N 376.412 4.267 30 1 GIEF biogenic COc1ccc(Oc2ncccc2/C(=N/O)NCc2cc(F)cc(F)c2)cc1 72184705 NRXIRHYGWLENGC-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(OCCN(C)C)c2)c1 82061793 JWPBOJKXPAVMBP-HSZRJFAPSA-N 393.531 4.063 30 1 GIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(C)cc2)cc1OC 169307129 HJJQQSDJQRBMDD-INIZCTEOSA-N 386.499 4.343 30 1 GIEF COC1CCC2(CC1)Cc1ccc(C#CC(C)(C)C)cc1[C@@]21N=C(C)C(N)=N1 169708540 POIRYFHGYWLALK-TVNWEXPRSA-N 377.532 4.200 30 1 GIEF N/C(C[C@H](O)c1cccc2ccccc12)=N\N=C\c1cccc(Br)c1 299823107 SGULDKBNGKJMNY-QMFLXTPQSA-N 396.288 4.417 30 1 GIEF C[N@@+]1(CCO)[C@H]2CC[C@@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 299846085 HWQNEOLBBSKQSE-ZVZCIUSKSA-N 375.536 4.266 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1 587191822 SBLYJLGNXWIUOK-VIFPVBQESA-N 386.205 4.035 30 1 GIEF N#Cc1cccnc1NCc1cccc(-c2nc3c(F)cnc(Cl)c3[nH]2)c1 587230468 KUKYKWGPOJZHTN-UHFFFAOYSA-N 378.798 4.296 30 1 GIEF N#Cc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1N 587250052 RNWWFUHVTBTKGM-UHFFFAOYSA-N 392.054 4.209 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)N[C@H](C)Cc1cc(Br)c(F)cc12 587817765 AWFGVWXQMNPYGI-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF COC1=C(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O 42851581 IVPGMNQTDHNSBX-UHFFFAOYSA-N 398.418 4.216 30 1 GIEF biogenic CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(-c3ccc(Cl)cc3)nn2)cc1 113411524 IHQZGWDAMOPGRI-MRXNPFEDSA-N 389.886 4.264 30 1 GIEF Cc1ccc([C@H]2N[C@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NNC(N)=S)cc1 169362981 OMLYGPJMLHLXOI-UWHLTILDSA-N 392.572 4.295 30 1 GIEF C=CCc1cc2c(c3c1O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]3C)OCO2 473136185 NURXSAWWSQDCDU-BUXKBTBVSA-N 384.428 4.407 30 1 GIEF CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(C)c(C#N)c3)nc2c1 587188055 OBLIELXQKXQWFS-UHFFFAOYSA-N 384.233 4.349 30 1 GIEF Cc1cc(C#Cc2nc3cc(Br)c(F)c(F)c3[nH]2)ccc1[N+](=O)[O-] 587261940 KQLXLENDWIBUKA-UHFFFAOYSA-N 392.159 4.220 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416840 GLPKXECAZZXHRJ-HNAYVOBHSA-N 384.229 4.014 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccno2)cc1 587883484 MMVOGPUYHUCKBM-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc(C=O)c1OC 587899493 FKMAKESTOYLFFT-UHFFFAOYSA-N 379.637 4.332 30 1 GIEF O=C1C2=C(Nc3ccccc3S(=O)(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 1857597543 YYDVNVCYIQJYFE-JOCHJYFZSA-N 391.423 4.374 30 1 GIEF COc1cc(/C=C2\Sc3ncc(F)cc3C2=O)c(Br)cc1O 1857618125 HUITWRKJNYOTMP-DXNYSGJVSA-N 382.210 4.027 30 1 GIEF Cc1ccc(-c2cc(C(F)(F)F)n(CCc3ccc(C(=O)NO)cc3)n2)cc1 1857771696 RJFQGJRGMDZGTD-UHFFFAOYSA-N 389.377 4.239 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)[C@@H](CC(C)=CC(=O)O)OC(C)=O 2356543906 VTPJBCUNWKVPKU-SWYILGOFSA-N 378.509 4.109 30 1 GIEF CO[C@@H]1C[C@@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O 2356617152 SNQNGOWFRZYHQG-RTBURBONSA-N 392.492 4.021 30 1 GIEF COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)ccc1OCc1ccccc1 103178976 GQSDYISETPVIJX-FBHDLOMBSA-N 390.391 4.302 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(S(C)(=O)=O)c(C(F)(F)F)c1 587914104 XXCPVKJDCRCYCP-UHFFFAOYSA-N 388.794 4.171 30 1 GIEF C#CCn1ccc2c3ccccc3nc-2c1C(=O)/C=C/c1ccc2c(c1)OCO2 1857536428 RADJEESSPSMAMW-VQHVLOKHSA-N 380.403 4.399 30 1 GIEF C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(C)=O)[C@@H]1[C@@H]2CC(=O)CC(C)C 2356355702 HUOCHTMOTHZYSC-OSXUWNGSSA-N 390.520 4.095 30 1 GIEF CC(=O)O[C@]1(C)CC=C2O[C@@H](C[C@@H]2C)C[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356457785 CBBOSFDWKOEJCI-WTWTZQIYSA-N 376.493 4.254 30 1 GIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C=C(NCCC(=O)O)C1=O 473151270 OYQLSMCONATTQA-WMTHZFDFSA-N 399.531 4.202 30 1 GIEF COc1cc2c3c(c1)O[C@@H](c1ccc(COc4ccc(C#N)cc4)o1)[C@@H](C2)C3=O 587426647 AMVWBLWBPNRHEK-FDDCHVKYSA-N 387.391 4.228 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc(Cl)c1Cl 587877547 ACPJDTDQVQLGDI-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF C[C@H]1CC(=O)C=C(Nc2ccc([C@]3(C)NCCc4c(C(=O)O)cccc43)cc2)C1 963121799 LSNYPSAESDIZOL-MYYSRTQBSA-N 390.483 4.089 30 1 GIEF FC(F)(F)c1ccn(CCc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)n1 587119560 ZJOJQMRCASHAMV-UHFFFAOYSA-N 399.245 4.070 30 1 GIEF CSc1ccc([C@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587844126 KLLHNCHHIIACNR-ZMZPIMSZSA-N 394.309 4.287 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)c[nH]c2c1 587887969 DVNAXTSFMKHPGN-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587889523 MVUZZCNNKCDLQC-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF COc1ccc(F)cc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894261 WLZNHASJJDAXOL-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Cl)cc3)N2C1=O 1626647 VLCLINDDXGXGCB-QGHHPUGFSA-N 380.856 4.322 30 1 GIEF CC[C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)c1ccc(C(C)C)cc1 13912084 QUFYTJGODGEVAY-XOKHGSTOSA-N 383.579 4.130 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399802 OJXBUKBKWQOFGZ-QLMMPGDESA-N 386.580 4.160 30 1 GIEF O=[N+]([O-])c1ccc(N/N=C(\c2ccccc2)c2ccc(O)cc2)c([N+](=O)[O-])c1 27522768 WZJGXIMJBQYWBF-XUTLUUPISA-N 378.344 4.073 30 1 GIEF C[C@H](c1nnnn1C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 43063303 QGWBVZWPJNPMJP-GFCCVEGCSA-N 387.274 4.156 30 1 GIEF N#Cc1ccccc1COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O 64527746 PABIRVMPUWNWJY-UHFFFAOYSA-N 385.375 4.322 30 1 GIEF C=CCN(C)c1nc(NCC2CCCCC2)nc(Oc2ccc(OC)cc2)n1 82067131 NBWVOXSZRLEXIA-UHFFFAOYSA-N 383.496 4.287 30 1 GIEF CC(=O)OC/C=C(\C)CC[C@@H]1O[C@]1(CO)CCC[C@H](C)C(=O)/C=C(\C)C(C)C 523042409 PKKRYMVSMVOUNK-NDHGPMMGSA-N 394.552 4.384 30 1 GIEF biogenic C[C@]1(c2ccc(CC#N)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612993 MBZNRTIMCWNXLP-GHTZIAJQSA-N 377.421 4.397 30 1 GIEF COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877799 GVEFTPFZGPOCPB-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(Oc2ccc([N+](=O)[O-])cc2)nc1 587907725 GATJKLSPIRFRFV-UHFFFAOYSA-N 381.775 4.239 30 1 GIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2-c2cccc(Cl)c2)C1 1857545889 SYFINVJADMUYGA-TTXZLZEXSA-N 386.879 4.154 30 1 GIEF COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1O)C=CC(C)(C)O2 2356493881 JNBKPNKHWDVXRA-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C(C)=CC)[C@@H]1OC(C)=O 2356515271 ITVOVGSMBRWKBA-PKDZAWIVSA-N 376.493 4.014 30 1 GIEF Ic1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1 84727908 JWOZRBXLQHHVBJ-LZYBPNLTSA-N 395.225 4.454 30 1 GIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CNC[C@@H]3N4Cc3ccc(F)cc3)cc2)c1 100105961 ZTZVUROFXCJQSH-LNWKWYTESA-N 383.470 4.304 30 1 GIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@H](OC(=O)C(=O)NO)CC[C@@]23C)C1 147265784 CXFLMGBDJGYAAS-OIRDONMBSA-N 375.509 4.169 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)N1CCSC1=S 587920367 GIOBQLBJAXHONW-UHFFFAOYSA-N 387.913 4.222 30 1 GIEF CC1(C)C[C@@H](n2nncc2-c2ccccc2)C2=C(O1)C(=O)c1ccccc1C2=O 1772612594 LXNAXGDAPNEWHW-QGZVFWFLSA-N 385.423 4.018 30 1 GIEF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@]2(C)C(C)=CC(=O)C[C@H]21 2356379713 GDQCRKMIILLWDW-IHWDNLPISA-N 390.520 4.405 30 1 GIEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)C1=C[C@@](C)(OC)NC1=O 2356668239 IXNHWTWSLMIMNG-BJAXGWLESA-N 385.548 4.431 30 1 GIEF COC1=C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@@H](C)[C@@H](c2ccccc2)CC1=O 38142262 AXLXRMVMHAETAY-YSSFQJQWSA-N 397.902 4.495 30 3 GIEF OCCO[C@@H]1CCCc2oc(-c3ccccc3)c(C#CC3(O)CCCCC3)c21 95567857 XPSJUVCKAGHSCN-HXUWFJFHSA-N 380.484 4.380 30 3 GIEF COc1cc(C/N=C(\S)Nc2ccc(C(C)(C)C)cc2)ccc1OCCN 13605000 VDFFLEFGJKHECC-UHFFFAOYSA-N 387.549 4.228 30 1 GIEF Cc1cc(O[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F 71316733 VUWJORBJMYXYQD-LJQANCHMSA-N 394.874 4.000 30 1 GIEF Cc1ccc(/C(=N/O)NC[C@@H]2CCCO2)c(Oc2cc(Cl)ccc2Cl)n1 72182681 QCTZRSKGPYUONH-ZDUSSCGKSA-N 396.274 4.394 30 1 GIEF COc1cc(/C=C/c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1Br 586977566 QXAUIMFJUBJEHU-HWKANZROSA-N 389.640 4.424 30 1 GIEF N#Cc1nc(Cl)cc2nc(Cn3c(-c4cscn4)nc4ccccc43)[nH]c12 587028869 AXJCCPIRZQXYQL-UHFFFAOYSA-N 391.847 4.004 30 1 GIEF C[C@@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587187439 GZZQAHUJOXEXIJ-JTQLQIEISA-N 379.363 4.150 30 1 GIEF CC(C)(C)C(=O)Nc1ccc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cn1 587247480 MWNUZQGEUVEZDV-UHFFFAOYSA-N 387.365 4.500 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)cc(C#N)cc2F)N1 587719582 LHVGQBOGLRBVQR-CQLKUDPESA-N 381.195 4.362 30 1 GIEF COc1cccc(CN2CCC(/C=C3\Cc4ccc(OC)cc4C3=O)CC2)c1 653866657 VRHAQRBXZOTBMX-UDWIEESQSA-N 377.484 4.281 30 1 GIEF CCCCC[C@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)OC(CO)CO 2356343310 LPMVKZXODWQHGJ-YADHBBJMSA-N 394.552 4.240 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@@H]1C(C)C 2356634326 CCQQLNBOUQGCJN-JPVHLGFFSA-N 378.509 4.356 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](OC(C)=O)C(C)=CCC=C(C)CC[C@H]2O 2356705076 SWIRISSVHVYDLI-HIUFNZKISA-N 376.493 4.014 30 1 GIEF CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1Oc1ccc(C#N)cc1 1654502 XCEQMAUVVNGPPI-UHFFFAOYSA-N 387.317 4.489 30 1 GIEF N#Cc1ccc([C@@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 3796203 NXCNRQBBNYHOOQ-NGZCNRAOSA-N 378.428 4.167 30 1 GIEF COc1cc(-c2cc(C)cc(C)c2)cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)c1 45299453 ATFDKOLABYIYCC-INIZCTEOSA-N 386.499 4.397 30 1 GIEF in-vivo COc1ccc(/C=C/C(=O)C2=C(O)N(C)[C@]3(C)C[C@@H]2c2ccccc2O3)cc1 100453999 GORKTOLRTJOLIC-NYNXNIALSA-N 377.440 4.275 30 1 GIEF CN(C)c1ccc(N=Nc2ccc(-c3nc4nc(C#N)c(C#N)[nH]c-4n3)cc2)cc1 587195817 NWBZMLSBNQBQLX-UHFFFAOYSA-N 393.414 4.196 30 1 GIEF O=C(/C=C/c1ccncc1)c1ccc(OCc2cn(Cc3ccccc3)nn2)cc1 1857540031 RKAJFUVZTMCPEA-IZZDOVSWSA-N 396.450 4.197 30 1 GIEF CC(=O)OCC=C(C)CC[C@@H]1O[C@@]1(CO)CCC[C@H](C)C(=O)C=C(C)C(C)C 2356488516 PKKRYMVSMVOUNK-OFAXGOBFSA-N 394.552 4.384 30 1 GIEF Oc1[nH]c2ccc(Br)cc2c1/N=N\C(S)=N/C[C@@H]1CCCO1 13639007 IUXPMIPMLASIDI-IYEFTMHBSA-N 383.271 4.185 30 1 GIEF CC1(C)Oc2ccc(/C=C/c3ccc(C#N)cc3)cc2[C@@H](n2ccccc2=O)[C@@H]1O 27555972 NWFMDUVWVVFTTN-GOHAXOGJSA-N 398.462 4.012 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)C/C4=N\O 36387872 VWFKUHYAMBBNFI-DHLXVUNHSA-N 391.508 4.088 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O 40413419 FYHZAJMWZNMCLN-XZIQCTLMSA-N 376.493 4.014 30 1 GIEF N#Cc1ccc(-n2c(=O)n(Cc3ccccc3)c3cccnc32)cc1C(F)(F)F 84618760 JZCZUGNSIGRBRB-UHFFFAOYSA-N 394.356 4.126 30 1 GIEF COC1=CC(C)(C)Oc2cc(OC)c(C(=O)/C=C/c3ccc(O)cc3)c(O)c21 95099546 NREBUKKDYRXTIL-JXMROGBWSA-N 382.412 4.161 30 1 GIEF biogenic,in-vitro CN(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)N3CCCCC3)cc2O)cc1 1772644003 SSETWJPTZUHDKB-MDWZMJQESA-N 394.471 4.339 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@@H](O)CC3 2356375003 MAEVXWFGXDQDNK-SMOUAIGQSA-N 390.520 4.095 30 1 GIEF CC(=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccccc2)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21 2356785121 RNGPYUPQJNOIRD-OEEHMVQOSA-N 380.484 4.398 30 1 GIEF CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C#N)c1 7979367 UAAVHVCHWGLFDD-HSZRJFAPSA-N 385.467 4.033 30 1 GIEF biogenic CC(=O)/C(=C\c1ccc(OCC(=O)O)c(Cl)c1Cl)C(=O)c1ccccc1 169340608 PEJPOTBNXYZGLY-NTEUORMPSA-N 393.222 4.312 30 1 GIEF N#CC[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573766 XJDZDDTVHDHGQD-DENIHFKCSA-N 375.355 4.302 30 1 GIEF N#Cc1c(-c2cccc([N+](=O)[O-])c2)[nH]c2c1c(Br)cc1n[nH]cc12 587623211 OAHATXAZHNYYAN-UHFFFAOYSA-N 382.177 4.254 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3OC(F)(F)F)c(C#N)c2c1 587648842 BOFNEIKFKDHNCP-UHFFFAOYSA-N 380.347 4.009 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(OCC#N)c2)N1 587728499 ALLUGPJMKFKYID-BBATYDOGSA-N 375.241 4.114 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773097 HZFBUVNVBFCLQT-WTOJCKNJSA-N 388.284 4.311 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC2CC2)cc1 587886046 JHWBOMFDJHTEFD-UHFFFAOYSA-N 388.294 4.493 30 1 GIEF CC=CC#CC#CC=CC=CCCCOC(=O)C=Cc1ccc(O)c(OC)c1 2356462637 ZCZQSRLWRJBEDP-UHFFFAOYSA-N 376.452 4.433 30 1 GIEF C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H](c3csc(N)n3)CC[C@H]12 254017781 OLFQKPLZTHOKAV-BJEBBXIGSA-N 386.561 4.312 30 3 GIEF C=CC[C@@H](Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1)C(=O)O 26185591 WBRJNNNHPLIPLS-KRWDZBQOSA-N 380.444 4.162 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C/[C@@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 169357004 AJOILXIULYOGMB-ZUVYIEJDSA-N 387.520 4.127 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2F)N1 587729008 UOAOCJAISCQRNE-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF N#CCCN(C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1)c1ccccc1 1772574405 HHPVWGBPHXPRKN-IYARVYRRSA-N 399.502 4.300 30 1 GIEF N#Cc1ccc(-c2ccc(CNC(=O)CCc3ccc4c(c3)OCO4)cc2)cc1 1772648909 ZMGIASKJUDLSQY-UHFFFAOYSA-N 384.435 4.203 30 1 GIEF C[C@@](O)(CSc1cccs1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28022830 WLJIQCHSHNJKAM-OAHLLOKOSA-N 386.420 4.120 30 1 GIEF C=C1C[C@@]2(C)C(=CC1=O)[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)CC[C@@H]12 169362160 QLIIJFHJYJNOPO-HMBPYMEYSA-N 378.512 4.472 30 1 GIEF COc1ccccc1[C@@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587730606 GIDPTOSVOJXOBO-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=COc3cc(C#N)ccc32)N1 587739376 GPOWNAGMDWIEKX-NSPYISDASA-N 385.236 4.144 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1n[nH]c2cccc(Cl)c12 587890573 MRPFBYBRMGUQGO-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)C1CCC1 36381514 BRCGNKHUMRXIKW-UHFFFAOYSA-N 378.453 4.329 30 3 GIEF N#C[C@@H]1[C@H](c2ccc(C3=CCCC3)cc2)[C@H](CO)N1C(=O)Nc1ccccc1F 95897856 FLFQEHPKYWJSIE-FSSWDIPSSA-N 391.446 4.277 30 1 GIEF O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)C1=C(O)c3ccccc3C1=N2 104001700 LDCMMXOYZHCGSF-SFHVURJKSA-N 388.379 4.177 30 1 GIEF COc1ccc(C(=O)/C=C/c2c(C(F)(F)F)nc3ccccn23)cc1OC 169323255 ZSKDPZULCCQUAO-BQYQJAHWSA-N 376.334 4.266 30 1 GIEF CCCCn1c(O)c2n(c1=O)[C@H](c1ccc(C#N)cc1)c1[nH]c3ccccc3c1C2 169717800 JKKJLLADWLWJAG-JOCHJYFZSA-N 398.466 4.050 30 1 GIEF C=C1CC([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C1 587613550 YMKQGQRWDOANLF-URXFXBBRSA-N 392.451 4.485 30 1 GIEF CC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc21 587888049 HAYAXITYHUKVNL-UHFFFAOYSA-N 399.277 4.319 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cocc1Br 587888123 GLTJVQDGARWVLC-UHFFFAOYSA-N 387.060 4.059 30 1 GIEF COC(=O)c1sc(=N)[nH]c1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587920248 BAOMAJPDGWXBGH-UHFFFAOYSA-N 398.871 4.071 30 1 GIEF COc1cc2c(cc1OC)[C@](c1ccccc1C#N)(C1CCC1)N(C)[C@H](C)C2 962625521 NMXTUJBKTLZOBC-VOIUYBSRSA-N 376.500 4.496 30 1 GIEF CC(=O)OC[C@@H]1C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@@]2(C)[C@@]12CO2 2356528777 HRDYCTWTALCFJU-CDMCTNBCSA-N 378.509 4.049 30 1 GIEF C=CCn1c(C)c(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c2ccccc21 2356748941 ZXHPYSJZOSWNHR-UHFFFAOYSA-N 399.450 4.111 30 1 GIEF CCCCCCCCCCC[C@@H](C(=O)O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O 2356790341 FLQCJKCMPKXTEB-UGKGYDQZSA-N 394.508 4.372 30 1 GIEF C#CCCCn1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 13642755 KNFKPQJGTFXNMB-UHFFFAOYSA-N 378.288 4.280 30 1 GIEF CCC(N)(C#Cc1ccc(-c2c(C)[nH]c(C)c(Br)c2=O)cc1)CC 45302210 RKRJRMJBPTYEON-UHFFFAOYSA-N 387.321 4.290 30 1 GIEF N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)NC1CCCCC1 95866864 JUQJYDYSSKEAPO-VABKMULXSA-N 393.531 4.339 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587888590 OERMEVFOZKDGEN-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF Cn1cc(/C(O)=N/Cc2ccccc2Cl)c2c3ccccc3n(C)c2c1=O 4192709 SCXHUXZQYGZMSN-UHFFFAOYSA-N 379.847 4.188 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCCN(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C 5848799 UPLPEMPGTZEHCN-IHIRQGBCSA-N 398.591 4.248 30 1 GIEF O=C(Nc1cccc([N+](=O)[O-])c1)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68574339 KDCXSMCGMXLIEC-UHFFFAOYSA-N 384.154 4.207 30 1 GIEF biogenic CC=C1OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2OC)C1=O 2356528739 GGJHYKYSLATMIB-UHFFFAOYSA-N 390.391 4.321 30 1 GIEF O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 1638915 ITDOKIJCXVTKQR-WOHXKIKESA-N 384.391 4.335 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3sc4ccccc4c3c2=O)cc1 28948953 UYKHXUDAPQCBRU-UHFFFAOYSA-N 379.466 4.225 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)NC1CCCCC1 95864467 PERLLDRHQFTPLU-XPWALMASSA-N 389.499 4.048 30 1 GIEF Cc1ccc([C@]2([C@@H](F)C#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587558881 XXPCUJFCJSFJIE-MIZPHKNDSA-N 389.382 4.419 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc2cn[nH]c12 587889475 XHZGEJPBXUCWBF-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Cl)[C@@H](c2ccc(Cl)c(O)c2)C1 27109483 UHMOYSQVGAZSCG-CQSZACIVSA-N 380.271 4.286 30 1 GIEF C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)O)cc2)c2cccc(OC)c2)C[C@H]1C 28760300 AXKYVPUYHSJRKK-IEGUWTFLSA-N 394.515 4.063 30 1 GIEF COc1cc(-c2cc(C)cc(C)c2)cc([C@H](C)C#Cc2c(C)nc(N)nc2N)c1 45299600 ATFDKOLABYIYCC-MRXNPFEDSA-N 386.499 4.397 30 1 GIEF Cc1c(Nc2c(C#N)cncc2/C=C/CCN2CCOCC2)ccc2[nH]ccc12 45351932 UZHPHLWTNWZGRX-DUXPYHPUSA-N 387.487 4.222 30 1 GIEF N#C[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)c1cccs1 82064876 JPLDIZNBBZSTEN-OALUTQOASA-N 395.528 4.198 30 1 GIEF CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158880 HYIVKXFPYHUQAY-YESZJQIVSA-N 391.519 4.344 30 1 GIEF CCCc1nc(-c2nc3c(Cl)cc(C#N)cc3[nH]2)nn1-c1ccccc1F 587156461 OKFFBJNUBLJNAK-UHFFFAOYSA-N 380.814 4.427 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)ccc(C#N)c2F)N1 587723172 WJMDQMBPHVNNRY-CQLKUDPESA-N 381.195 4.362 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c2ccoc12 587889886 DORWBOAZXIWUDU-UHFFFAOYSA-N 393.657 4.498 30 1 GIEF CC1=CC(=O)c2c(O)cccc2[C@@]12c1cccc(F)c1CCN2[C@H]1CCSC1 962723235 ZYTSKHXSQLZWMM-WNSKOXEYSA-N 395.499 4.281 30 1 GIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@@]1(C)OC(C)=O 2356385332 XUOCIHJSRFXHHV-XUVLFGQGSA-N 378.509 4.382 30 1 GIEF C=CC(C)=CC[C@@]1(C(=O)O)[C@H]2CC[C@@H]3O[C@@]3(C)[C@]2(C)[C@@H](OC(C)=O)C[C@H]1C 2356626612 DHCIRWVQBPTPMQ-IWVBMCJESA-N 376.493 4.125 30 1 GIEF Cc1cc(C)c(Sc2cn(C)c(=O)c(Nc3ccc(C#N)cc3)n2)c(C)c1 28096418 YXSIONKDYZSNPQ-UHFFFAOYSA-N 376.485 4.472 30 1 GIEF C=CCOc1ccc(-c2nc3ccc(C4=NNC(=O)C[C@H]4CC)cc3o2)cc1 139402898 MWLZTWIDULSFTC-CQSZACIVSA-N 375.428 4.310 30 1 GIEF COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587728738 AYJVWGBEDHZQIG-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF Cn1cncc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882404 YIXRWHNHWVLEDK-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCCCC#N)c1ccc(C#N)cc1 963608484 LHBKADJGJBCFLE-MZNJEOGPSA-N 389.499 4.437 30 1 GIEF N#Cc1ccccc1CN1CCC(NC(=O)c2ccc(Cl)cc2Cl)CC1 1772626842 PNVHAOFCDKXBDN-UHFFFAOYSA-N 388.298 4.259 30 1 GIEF COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)C3CCCCC3)n2)cc1 82066433 XZQJUFBVPRUSBT-OAHLLOKOSA-N 396.495 4.155 30 1 GIEF C[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 169304902 YIDBEUCIZSHDKE-PFUJQLKLSA-N 392.528 4.016 30 1 GIEF C/C=C\C1=CC2=CC(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1 238732300 CWVIMHNAZVLFBM-PJSAUUKOSA-N 384.472 4.347 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cccc1[N+](=O)[O-] 587879773 IQUAMUVEOOYRIB-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(NCc2ccco2)c([N+](=O)[O-])c1 587909527 UBZUIHHEMTVTMZ-UHFFFAOYSA-N 383.791 4.257 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=CCC[C@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356511512 JNFYTEVLFJWCJH-FSSWDIPSSA-N 376.493 4.241 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl 40953908 CTQSNPKKMKOJOO-VVVCHXIZSA-N 380.271 4.380 30 1 GIEF Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cnc2ccnn2c1 95592818 PSBGROLQRNSAMY-UHFFFAOYSA-N 386.842 4.343 30 1 GIEF in-vitro O=S(=O)(Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1cccc(Cl)c1 102984021 GRVAQRJHHUVDRV-XUTLUUPISA-N 384.844 4.348 30 1 GIEF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2c1csc(N)n1 118917944 OLFQKPLZTHOKAV-DTPCKOERSA-N 386.561 4.312 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc(Br)c(C)nc2[nH]1 587228063 HAEHNAXLHMMPKQ-UHFFFAOYSA-N 395.345 4.438 30 1 GIEF COC(=O)[C@@H](CCC#N)[C@@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509483 ZIRCODDKLMBCJY-WZONZLPQSA-N 383.488 4.408 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2csnc2c1 587899083 RNNGULALXNUUOJ-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF N#CCCCCC[C@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896251 LRFBTYHEUHJRRD-UNMCSNQZSA-N 384.426 4.281 30 1 GIEF CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2cccc(Cl)c2)C1=O 13559400 SYHZFNZBVORABZ-UHFFFAOYSA-N 394.851 4.129 30 1 GIEF COc1ccc([C@@H]2CC(=O)C(/C=N/CCc3ccccc3)=C(O)C2)cc1OC 18060306 MVKSBZYPWDXPCS-WORIPGKHSA-N 379.456 4.276 30 1 GIEF N#C[C@H](Cc1cc(Br)c(O)c(Br)c1)c1ccccn1 29409313 UKUQITLKOKOEDF-JTQLQIEISA-N 382.055 4.162 30 1 GIEF CO/N=C1/c2c(cc(F)c(-c3cccc4c(C)c[nH]c34)c2F)NC(C)(C)[C@H]1O 71318990 IDOKWANEHDNOLY-PJVCEZMGSA-N 385.414 4.337 30 1 GIEF CC[C@@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158878 HYIVKXFPYHUQAY-IXDOHACOSA-N 391.519 4.344 30 1 GIEF COC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C(C)/C2=C(\O)OC)cc1 103993143 HJAWHNOQFADTFU-HGBKYHTQSA-N 383.444 4.091 30 1 GIEF COc1ccc2c(c1)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(C)cc(C)c1 169312661 FTYRJIPIGDUFAC-FBHDLOMBSA-N 379.412 4.024 30 1 GIEF C[C@@H](Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1)NC(=O)C1CC1 169706170 AQVNTMKMCMUWJR-SFHVURJKSA-N 388.511 4.260 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](CCc2ccc(CC#N)cn2)N1 587772624 OPEMOOCLWRJMNN-SJKOYZFVSA-N 388.284 4.257 30 1 GIEF CC#C[C@H](CC(=O)O)c1ccc(OC[C@@H]2COc3ccc(Cl)cc3O2)cc1 1857652662 SVPBWNODTIJLNU-CRAIPNDOSA-N 386.831 4.140 30 1 GIEF C=C([C@@H]1[C@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21)[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]12C 14615442 RNRGYNNIISFTDF-QDKAQIHMSA-N 376.493 4.210 30 1 GIEF biogenic Cc1cc(-c2cnc(CC#N)nc2N2CCC(c3[nH]cnc3C)CC2)ccc1F 36176466 JALZOHCTXJCEQU-UHFFFAOYSA-N 390.466 4.073 30 1 GIEF COc1ccc2c(c1)C=C(/C=C/C(=O)C1=Cc3cc(OC)ccc3OC1)CO2 96907869 DNILXPIQQRAXJW-ZZXKWVIFSA-N 376.408 4.081 30 1 GIEF COc1ccc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587506217 OMBHDPVYLKRLKZ-QHCPKHFHSA-N 377.440 4.357 30 1 GIEF N#Cc1cccc(Cl)c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587875494 VXFHNBHQIZQAPM-UHFFFAOYSA-N 391.685 4.423 30 1 GIEF N#Cc1cccc(OC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 1857534583 VCRSZMKDANXTLP-UHFFFAOYSA-N 397.478 4.464 30 1 GIEF COc1ccc(C=CC(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)cc1OC 2356650303 ABLZJMDXNZTQKT-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF CCOc1ccc(Nc2nc(C#C[C@@](C)(O)CC)nc3c2ncn3C(C)C)cc1 13806715 FVOYXCNJIASCPE-QFIPXVFZSA-N 393.491 4.062 30 1 GIEF CCc1cnc(N2[C@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)s1 95898037 IQRVCTXELZIWDH-NJYVYQBISA-N 393.487 4.368 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2[nH]cnc2c1 587885494 KZDGBRJYQPUJAI-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CCCCCNS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587918345 NNYHRSIIXMLSMD-UHFFFAOYSA-N 391.920 4.217 30 1 GIEF COC(=O)C=C(CC[C@@H]1[C@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 2356680870 XBKXMAGXISUQHP-VAWZGJIGSA-N 390.520 4.263 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCc4ccccc4OC)[C@@H]3C[C@H]12 6268604 LYFSZLNQEISTTA-IOMOABAZSA-N 383.532 4.142 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2cccc(C)c2)C1 89464562 TVRLDESCELGMME-QGZVFWFLSA-N 388.305 4.345 30 1 GIEF CCN(Cc1ccc(-c2ccccc2)cc1)Cc1ccc(/C=C/C(=O)NO)o1 96915090 MGVYDSMTJALJHR-CCEZHUSRSA-N 376.456 4.487 30 1 GIEF CC(=O)OC/C=C1/CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@]12C 195339137 NLUGGDMYWGAERB-YSQMLMPMSA-N 386.532 4.225 30 1 GIEF C=CCc1cccc2nc(C[C@H](NC(C)=O)c3ccc(Br)cc3)[nH]c12 586986394 XCUKVGCLNIUHBK-SFHVURJKSA-N 398.304 4.474 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2ccc(I)cc2[nH]1 587191548 RFPWNBGVULUMMS-SNVBAGLBSA-N 389.196 4.179 30 1 GIEF C#CCOc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595485 OLEOWKSRKVENGR-XUZZJYLKSA-N 386.403 4.281 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)ccc1OCc1cc(C)no1 587900643 PHJWNHFFPMVPSO-UHFFFAOYSA-N 397.814 4.322 30 1 GIEF O=C1C(F)=C(F)C2(C(F)=C1F)c1cccc(F)c1CCN2[C@@H]1CCSC1 962697021 AZXJXDIOWIFJBA-SECBINFHSA-N 387.373 4.269 30 1 GIEF COc1cc([C@]2(C)NCCc3c(Cl)cc(Cl)cc32)ccc1OC[C@H]1CO1 963124507 QSCUHECZDUGAKS-VLIAUNLRSA-N 394.298 4.189 30 1 GIEF N#Cc1ccc2oc([C@@]3(c4ccccc4)NCCc4c(C(=O)O)cccc43)cc2c1 963136102 YACJZUKRTKKUJX-VWLOTQADSA-N 394.430 4.440 30 1 GIEF N[C@@H](CS)CNc1ccc(-c2cccc(C(=O)O)c2)c(-c2ccccc2)c1 13471837 LEOFHPLVHZUFJS-GOSISDBHSA-N 378.497 4.388 30 1 GIEF O[C@@]1(C#Cc2ccc(Oc3ccc(Br)cc3)cc2)CN2CCC1CC2 28757565 SNSMILBKVMLCNJ-NRFANRHFSA-N 398.300 4.050 30 1 GIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C/C(=N/O)[C@](OC(C)=O)(CC[C@@H]21)C3 195489693 VWFKUHYAMBBNFI-OESVCOCWSA-N 391.508 4.088 30 1 GIEF C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)C1=O 587039519 SQOGQDMTWGLNFY-JTQLQIEISA-N 389.786 4.028 30 1 GIEF Cc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1C 587089453 RMQBGKKVPBEPKV-UHFFFAOYSA-N 390.230 4.262 30 1 GIEF N#C[C@@H]1c2ccccc2C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587331628 BGOJTUDDRRRMOV-JCTONOIOSA-N 385.394 4.492 30 1 GIEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587893226 NZEKSGMFIOENAL-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)cc2)cc1 1772584023 BXPZMQWYGHSCAL-BKHCZYBLSA-N 390.878 4.270 30 1 GIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@@H](OC)[C@@H]12 2356488245 GDFFKFZGNXTLCE-MSPLFNEYSA-N 392.536 4.389 30 1 GIEF C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1 2356829203 IVVOIJSKJWWJTH-HBFSDRIKSA-N 376.456 4.371 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@]4(C)CC[C@H]3[C@@]21C 254043398 LKDYVUDIVKQQJE-MRTPNAOKSA-N 376.518 4.072 30 3 GIEF C=C(C)[C@@H]1Cc2c(c(C)c(OC)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437078 XFVPGPPVYZMJES-KUHUBIRLSA-N 382.456 4.316 30 1 GIEF biogenic CCOc1cc2ncnc(C#Cc3nccn3-c3ccccc3)c2cc1OCC 28951235 CQWFGMZHJNVDTC-UHFFFAOYSA-N 384.439 4.013 30 1 GIEF CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(Br)n2)c1 38446524 XKKMTVRCKPHPMH-INIZCTEOSA-N 386.293 4.281 30 1 GIEF N#Cc1cc2[nH]c(-c3ccc(F)c(Br)n3)nc2cc1C(F)(F)F 587156182 YFNOEXGVQLIIES-UHFFFAOYSA-N 385.118 4.417 30 1 GIEF CC(C)(C)OC(=O)Nc1cc(O)cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1 587241686 HDDWHJYHPIJVFE-UHFFFAOYSA-N 375.388 4.026 30 1 GIEF CSc1nc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1C#N 587610634 DCYOZNVHTFWNNV-PXNSSMCTSA-N 390.420 4.084 30 1 GIEF C[C@H]1CCc2cc(-c3ncccc3C#N)ccc2N1C(=O)c1ccc(O)cc1O 653662274 KZUMTKNLJKJSBD-AWEZNQCLSA-N 385.423 4.013 30 1 GIEF CC(C)c1nn(C)c2c1[C@]1(NCC2)/C(=C\c2ccccc2)C(=O)c2ccccc21 962904131 BXJRFODMIIYYSD-AUCVXZHOSA-N 383.495 4.213 30 1 GIEF Cc1ccc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H](N)C3)C[C@H]2c2ccc(C#N)cc2)cc1 1772584607 WXOJEUVGGNLABV-LWSSLDFYSA-N 387.527 4.094 30 1 GIEF N#C[C@@H](c1cccnc1)N1CCN(CCC(c2ccccc2)c2ccccc2)CC1 22935692 SYNGIRMTIBKXTF-SANMLTNESA-N 396.538 4.486 30 1 GIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1ccc(OC)cc1OC)c1ccc(=O)[nH]c1C2 45349390 QWYGFYWIRGDLOI-TWDZHTALSA-N 390.483 4.175 30 1 GIEF C=C(C(=O)OCCCCCCn1cncn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1 73314735 RGBUGPVOSVSIJV-DBVUQKKJSA-N 399.535 4.280 30 1 GIEF CC/C(O)=C1/C(=O)N(O)c2cc(NC(=O)/C=C/c3ccccc3Cl)ccc21 103238396 CBVNNEIPPDJLAN-CKDLGJHRSA-N 384.819 4.407 30 1 GIEF COc1ccc(CSc2nc([C@@H](C#N)c3ccc(F)cc3)c(C)c(=O)[nH]2)cc1 103299811 IIIWOHGOPAXMCU-SFHVURJKSA-N 395.459 4.174 30 1 GIEF COc1ccc(-c2ccc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)nc2)cc1 113409373 SOANJHKUMNAKPB-GOSISDBHSA-N 384.479 4.224 30 1 GIEF C#CCNC(=O)[C@@H]1Cc2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c21 587361386 ZNFFFACILDSLCO-QGZVFWFLSA-N 382.419 4.046 30 1 GIEF CCOC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1C#Cc1cc(Cl)ccc1OC 587911250 ORTGRMAOABHRGL-UHFFFAOYSA-N 398.802 4.315 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(C#Cc3ccc(C)cc3)cc2)nc1C 1857550914 LFEMVILXMAJDBN-WGOQTCKBSA-N 387.512 4.034 30 1 GIEF CCCOc1ccc(-c2csc(-c3ccccc3)c2CC(=O)N=C(N)N)cc1 28826082 VEPRQHCGLVQXNQ-UHFFFAOYSA-N 393.512 4.213 30 1 GIEF Cc1ccc2cc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)ccc2c1 29039640 VHMDEZXQPVNARH-UHFFFAOYSA-N 382.467 4.084 30 1 GIEF CCn1ccc2cc(/C(=N\OC(C)=O)c3cc(OC)c(OC)c(OC)c3)ccc21 40943361 AFFITFSHWMQATP-XTQSDGFTSA-N 396.443 4.003 30 1 GIEF CC(C)c1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1 40980689 MGQMBWGOPWCIRN-COXVUDFISA-N 381.563 4.011 30 1 GIEF Cc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@H]2c2ccc(C(C)C)cc2)c1 71319125 FDYSIMGSQYFBBJ-KKSFZXQISA-N 393.483 4.078 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@@H]21 473240681 DWWVNUGFQAVYBZ-AKZSSJSASA-N 379.544 4.201 30 1 GIEF C=CCc1cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(OCC)c1OC 587442559 QTEJHEHBAKUMJB-VGOFRKELSA-N 380.440 4.320 30 1 GIEF CC(C)(C)OC(=O)N1CC([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)C1 587517812 VRUWDPPSHQVXIQ-HSZRJFAPSA-N 396.487 4.050 30 1 GIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1snc(SC)c1C#N 587869445 KDHDAYCSJJKKQT-UHFFFAOYSA-N 397.407 4.012 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c2ncccc2c1 587896318 QDHZIZKZEUMLPW-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1ccc2c(c1)c(/C=C/C(=O)c1cc(OC)c(OC)c(OC)c1)cn2C 653909270 SEHVHLHBRBXHCW-RMKNXTFCSA-N 381.428 4.109 30 1 GIEF COc1cccc(N/C=C2\C(=O)CCC[C@]23NCCc2cc(C)c(F)cc23)c1 962372679 HQCSHTORIYAXTJ-POEBIKTISA-N 380.463 4.233 30 1 GIEF COc1cc([C@@]2(C)NCCc3c(Cl)cc(Cl)cc32)ccc1OC[C@@H]1CO1 963124506 QSCUHECZDUGAKS-VBKZILBWSA-N 394.298 4.189 30 1 GIEF CC[C@H](C)C=C(C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 2356628783 FBVTWLBYMYCVOT-SAHAZLINSA-N 384.428 4.153 30 1 GIEF COc1cc2c(C(F)(F)F)c(-c3ccc(C#N)cc3)oc(=O)c2cc1OC 61949485 DTUFDNIFEMTAMS-UHFFFAOYSA-N 375.302 4.368 30 3 GIEF COc1cc(/C=C/C(=O)c2c(O)cc(O)cc2O)ccc1OCc1ccccc1 28528582 KSWZRKBWRPPWPX-VQHVLOKHSA-N 392.407 4.287 30 1 GIEF C=CCOc1cc(OC)c(C(=O)/C=C/c2ccc(O)c(OC)c2)c(OCC=C)c1 40954531 HJKUSGXGJUJSHW-CSKARUKUSA-N 396.439 4.435 30 1 GIEF Cc1nc(N2C(=O)CS[C@@H]2c2c(F)cccc2Cl)nc(C)c1CCC#N 45495884 POOVRPQLMRSDIG-QGZVFWFLSA-N 390.871 4.121 30 1 GIEF CN(CCON=C(c1ccccc1)c1ccccc1)[C@@H]1CCCC[C@@H]1C(=O)O 299854811 AKGGWOQZVBITBQ-LEWJYISDSA-N 380.488 4.031 30 1 GIEF Cc1cc(OCC(=O)Nc2cccc(Cl)c2)nc(Nc2ccc(C#N)cc2)n1 299858095 GEWHOYVOVBWWMW-UHFFFAOYSA-N 393.834 4.071 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1cn(CCC#N)nc1-c1cccs1)[C@@H](C2)C3=O 587451323 NEHAKESXKOSUFZ-QKKBWIMNSA-N 391.452 4.023 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(O)cc(I)c1 587917089 AMBFQOWGXMLDEL-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF N#Cc1cccc(CN2CCOC[C@@H]2c2ncc(-c3ccc(Cl)s3)[nH]2)c1 2356302595 ZTUNSYYNDPQYCE-MRXNPFEDSA-N 384.892 4.237 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356435953 UTRJNVUJZHUXNP-ZNLUXHQJSA-N 376.493 4.319 30 1 GIEF N#CCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(-c2ccccc2)cc1 4049596 XJBXJVYUXGFJJJ-UPVQGACJSA-N 395.462 4.475 30 1 GIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)Oc1ccco1)C2=O 66259834 KOFMZIGLGKFITO-MRXNPFEDSA-N 382.412 4.406 30 1 GIEF N#Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Nc5ccccc5)C[C@@H]3N4)cc2)c1 100106158 SSUJHQMPQIYNMV-BKFWDETESA-N 394.478 4.197 30 1 GIEF O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])c1c(c3ccccc3oc1=O)O2 103213518 PDVYKAWVPOVZGS-GOSISDBHSA-N 389.363 4.233 30 1 GIEF COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OC(C)C 103544457 GWNNFNRYIBLYOT-DVSFFSCISA-N 399.487 4.472 30 1 GIEF N#Cc1cccc(-c2cc(-c3n[nH]c4ccnc(OC5CCOCC5)c34)ccn2)c1 143197317 JBNXIQADBXRVNN-UHFFFAOYSA-N 397.438 4.116 30 1 GIEF COc1ccc2[nH]c(-c3ccccc3)cc(=NN=Cc3ccc([N+](=O)[O-])o3)c2c1 299843981 QZNRDCLJOXRFFB-UHFFFAOYSA-N 388.383 4.280 30 1 GIEF N#Cc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12 587586743 DFARHRFVPNGEDH-XXBNENTESA-N 382.375 4.448 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@H]3O 2356788659 CFURGHSMIFHOMJ-NLVHCHPBSA-N 390.520 4.095 30 1 GIEF C#Cc1ccc(NC(=O)[C@]2(C)CCN2C(=O)C2(c3ccccc3)CCCC2)cc1 61907087 NQAUPNRYOABXLW-DEOSSOPVSA-N 386.495 4.109 30 3 GIEF CCO/C(O)=C1\C(C)=NC(c2ccccc2)=C(C(=O)O)[C@H]1C#Cc1ccccc1 26578122 AHGQCZIBMNDMQZ-YVTHNELYSA-N 387.435 4.431 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3cc(F)ccc3F)ccn2)cc1 72179947 UPTOBXZWFAVFRA-UHFFFAOYSA-N 399.397 4.476 30 1 GIEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CC=C(F)CC1 169700363 WVVYNJBCBCAOBE-XZOQPEGZSA-N 388.446 4.150 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(=O)[C@H]2[C@H]1C#Cc1ccccc1 169715307 SRUMSQVCPLFRPK-OFNKIYASSA-N 397.474 4.453 30 1 GIEF CC(C)=CCC[C@]1(C)O[C@H]1Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 238785561 JAUZQRJQWSAESM-CVDCTZTESA-N 382.456 4.481 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(F)cc2)N1 587733389 QWELRLAENAWBLZ-BBATYDOGSA-N 377.232 4.419 30 1 GIEF Cc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F 587893182 MZFNLQYUSXYWGX-UHFFFAOYSA-N 382.237 4.485 30 1 GIEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S 587893314 QFZKJYLFYJNHQJ-UHFFFAOYSA-N 382.287 4.440 30 1 GIEF CN1C(=O)C[C@H]2CN[C@](CC#N)(c3ccc(Cl)cc3Cl)c3cccc1c32 963025664 MLOYMWVZILSCSN-FKIZINRSSA-N 386.282 4.204 30 1 GIEF C=C1CC(=O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@@H]12 2356550282 SWDXYFIXGCHEQG-ZDFPQIBNSA-N 390.520 4.357 30 1 GIEF CCCCCCCCc1ccc(CC[C@@](N)(CO)CCCP(=O)(O)O)cc1 14163164 PQADYNLAFBSVRI-OAQYLSRUSA-N 399.512 4.170 30 1 GIEF COc1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68573578 NVYFGRGCZAALJF-UHFFFAOYSA-N 384.198 4.242 30 1 GIEF biogenic C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12 71294745 KSSPGPSHQNCEJH-UHFFFAOYSA-N 382.876 4.271 30 1 GIEF CCCCCCCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O 100973041 KAGVTWFRBPIJGZ-MJGOQNOKSA-N 386.529 4.142 30 1 GIEF COc1ccc(/C=C2\Oc3cc(OCCCN4CCCC4)ccc3C2=O)cc1 299822925 QNBRFDSFLAXCAS-JCMHNJIXSA-N 379.456 4.176 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2ccccc2n1 587876566 ITPDBRSSLYQADO-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF COc1ccc(Cn2c(C#Cc3cc(Cl)ccc3OC)ccc2C=O)cc1 587911880 WHDCVRHTIVXPDH-UHFFFAOYSA-N 379.843 4.419 30 1 GIEF COc1cc([C@H]2C3=C(N=C(C)[C@@H]2C#N)c2ccccc2C3=O)cc(OC)c1OC 5690708 VVZAJUJVVXRCFX-QFBILLFUSA-N 388.423 4.018 30 1 GIEF C=CC1(CC/C(=C\[N+](=O)[O-])c2ccc(OC)c(OC)c2)OCC(C)(C)CO1 5923725 RQRIVXZDPYTQCP-FOWTUZBSSA-N 377.437 4.057 30 1 GIEF CCN/C(=N\[S@@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@@H](CC)C=N1 72122870 CNUPCQMDXYIUDQ-UOXLDJKESA-N 396.969 4.179 30 1 GIEF O/N=C1\c2ccccc2O[C@@H](c2ccc(Cl)cc2Cl)[C@@H]1n1cncn1 96916662 IYUAMYJTELKATL-WZKXOHABSA-N 375.215 4.138 30 1 GIEF COC(=O)[C@@]1(OC(C)=O)C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104361056 GBAYHCBQSSWKTG-SFUZSPEPSA-N 390.520 4.073 30 1 GIEF in-man CCn1c2ccccc2c2cc([C@@H]3c4c(COC)n[nH]c4OC(=N)[C@@H]3C#N)ccc21 169691024 GSHALVDOYZEOLI-UZLBHIALSA-N 399.454 4.325 30 1 GIEF CCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(C#N)c1 224875730 IUCYEPWYFXUHHK-UHFFFAOYSA-N 385.423 4.462 30 1 GIEF O=C(CCCCCCC(=O)Nc1nnc(-c2ccc3ccccc3c2)s1)NO 299838536 UZRSZCIDUFUYBV-UHFFFAOYSA-N 398.488 4.143 30 1 GIEF Cc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] 587874533 AIACGKRCCHYSAD-UHFFFAOYSA-N 391.254 4.115 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(-c2ccccc2)o1 587890398 FHKXVMDXARFLAO-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CC(=NNC(N)=S)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356733553 GAYVUWZJMHOLMM-AUKWCBJVSA-N 391.625 4.215 30 1 GIEF C=CCOC(=O)Nc1ccc(Oc2ccc(NC(=O)c3cnccn3)cc2)cc1 39180282 SCEFWXKSMVSSLU-UHFFFAOYSA-N 390.399 4.256 30 1 GIEF O=C(Nc1ccccc1)c1ccnc(NC(=O)[C@H](CS)Cc2ccccc2)c1 87722858 OUZYRXPHTDLQMZ-SFHVURJKSA-N 391.496 4.061 30 1 GIEF N#CCCN1CCC(n2c(CC3CCCC3)nc3cnc4[nH]ccc4c32)CC1 95561796 UBZUEMPLVWIZSF-UHFFFAOYSA-N 376.508 4.196 30 1 GIEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc(C#N)cc3[nH]2)cc1 586948257 FSPPJXYDCVNAMT-UHFFFAOYSA-N 388.452 4.211 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)ccc1N1CC(CO)C1 587914035 TZWQWSOSSHIYLL-UHFFFAOYSA-N 395.808 4.196 30 1 GIEF CCOC(O)=C(C(C)=O)C(=O)C=Cc1ccc(OC)c(OCc2ccccc2)c1 2356840212 MOUANAVYGLEWGE-UHFFFAOYSA-N 396.439 4.252 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)c1 13443458 DFMMVTOIQOKHSC-UHFFFAOYSA-N 376.504 4.025 30 1 GIEF CN(C)CC#CCCC(=O)[C@@](O)(c1ccccc1)C12CC3CC(CC(C3)C1)C2 13825147 XXUCTEDVYOPNNY-JJBIDORUSA-N 379.544 4.005 30 1 GIEF C#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@@]21C 35565235 CHZJRGNDJLJLAW-YDUAIELLSA-N 380.528 4.199 30 1 GIEF C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 84712144 STQVIMLEHJYATM-UNMCSNQZSA-N 381.451 4.362 30 1 GIEF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152017 RESZDJROOFXNAI-ZBYYUNFXSA-N 375.472 4.327 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2cc1F 587896341 QQOVQLZAOGIICA-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c2c(c1)C(=O)CCO2 587910044 INOIYDZFJMQNDL-UHFFFAOYSA-N 391.648 4.476 30 1 GIEF CN(C)CCCn1cc(-c2ccc3c(c2)-c2[nH]c4cc(C#N)ccc4c2C3=O)cn1 653900949 RXBYMWXTXVDMET-UHFFFAOYSA-N 395.466 4.066 30 1 GIEF CN1C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)C=C(N2CCCCC2)c2ccccc21 1857627096 WECCJHCEQYFJIM-UHFFFAOYSA-N 389.455 4.073 30 1 GIEF CCCCCC#Cc1ccc(-c2nc(C)c(/C(C)=N/NC3=NCCN3)s2)cc1 1857646578 MPRYAXBTRSRLCT-YZSQISJMSA-N 393.560 4.323 30 1 GIEF CC1=CC([C@H]2Nc3ccccc3C(=O)N2C)=C/C(=C/Nc2ccc(C)cc2)C1=O 1857745280 UYOSHEFKNTYGAV-JRTNDBBKSA-N 385.467 4.270 30 1 GIEF C=C1CC[C@H]2[C@](C)(C(=O)O)[C@@H](OC(C)=O)CC[C@]2(C)[C@H]1CCC(C)=CCO 2356753019 NAJGUDMBRFFULK-KAHCOFSNSA-N 378.509 4.110 30 1 GIEF COc1cc(-c2[nH]nc3nccc(-c4ccc(C#N)cc4)c23)cc(OC)c1OC 205206713 ROFJKMKCPWQMKH-UHFFFAOYSA-N 386.411 4.189 30 3 GIEF CCCCCCCCC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1 36338394 QAODZTQRCAJRMJ-UHFFFAOYSA-N 395.521 4.404 30 1 GIEF COc1cc(/C=C/C(=O)c2c(OC)cc3c(c2O)C=CC(C)(C)O3)ccc1O 49807816 XBKYSXVFRXHJNX-SOFGYWHQSA-N 382.412 4.195 30 1 GIEF CN(C)c1cccc(COc2nc3cccnc3nc2C#Cc2ccccc2)c1 72180553 QABVERQPTAXBNJ-UHFFFAOYSA-N 380.451 4.070 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2CO)n1 95897506 QKMFHBPQYBMWJN-QHAWAJNXSA-N 393.487 4.368 30 1 GIEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCCCC5)C[C@@H]3N4)cc2)cc1 100107476 RCPMJKRXHVWLMI-UBRQYEGLSA-N 385.511 4.072 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC(=O)OCC)(c1cccc(C#N)c1)CC2=O 587469972 RHDWDOPSUFZDSK-HSZRJFAPSA-N 393.439 4.030 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1C 587878315 XFZZPSMPMUNPER-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF COc1ccc2c(c1OC)[C@]1(c3ccccc3SC[C@H]1C#N)N(C)[C@@H](C)C2 962630649 NQRLOJQZVWOGLM-PGKMIFDNSA-N 380.513 4.069 30 1 GIEF C=C1CC/C=C(\C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 28965629 QAAVINGBTKKGMU-MQQLYBRISA-N 390.520 4.285 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C/C/C=C(/C)CC[C@@H]2OC(C)=O 169292866 FYHZAJMWZNMCLN-DZFKUVCGSA-N 376.493 4.014 30 1 GIEF Cc1c(F)ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12 587089073 IOJUCIVRDJDTLS-UHFFFAOYSA-N 394.193 4.093 30 1 GIEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)c2ccccc2n1CC#N 587911606 WYVDPIMIGMLPAC-UHFFFAOYSA-N 378.815 4.013 30 1 GIEF N#CCc1cccc(Oc2cc(F)cc(N3Cc4ccccc4S3(=O)=O)c2)c1 1772627104 JCCNRRMDQMMRRF-UHFFFAOYSA-N 394.427 4.393 30 1 GIEF COC1=CC(C)(C)Oc2cc(OC)c(C(=O)C=Cc3ccc(O)cc3)c(O)c21 2356434343 NREBUKKDYRXTIL-UHFFFAOYSA-N 382.412 4.161 30 1 GIEF CCC=C(C)C[C@H](C)C[C@H](C)C(O)=C1C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 2356437848 KGVANRZKBPUYPV-BXWFABGCSA-N 385.504 4.223 30 1 GIEF CCCCCCCCCCCCn1n[n+](C)c2c1C(=O)c1ccccc1C2=O 66166979 MSYWVIAAQWKDSY-UHFFFAOYSA-N 382.528 4.404 30 1 GIEF COc1c(Cl)cc(Cl)c(OC)c1-c1nc2cc(Cl)nc(C#N)c2[nH]1 587044654 KXRZZZRMWGIWRN-UHFFFAOYSA-N 383.622 4.474 30 1 GIEF N#Cc1ccc2[nH]cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1 587586767 DHXAJHIAGGHFFG-REWPJTCUSA-N 382.375 4.448 30 1 GIEF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(C#N)c1 587736062 YLGIFOIJBADJBA-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OC2CCN(C)CC2)c(OC)c1 587902290 PWQXZIQHIMCOGN-UHFFFAOYSA-N 385.891 4.230 30 1 GIEF CCN(CC)C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc([N+](=O)[O-])c1 587904433 LYHJOMPXYCTKLS-UHFFFAOYSA-N 386.835 4.139 30 1 GIEF Cc1sc2c(c1C)CCN[C@@]2(CC#N)C1CCN(C(=O)OC(C)(C)C)CC1 963004173 BFBUVBMWCJAFII-NRFANRHFSA-N 389.565 4.267 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@@H](N)C3)c2O)c1 1857751075 QPFSNJVZJMIZNA-HXUWFJFHSA-N 378.516 4.145 30 1 GIEF Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]2C)cc1 49112349 PMASOZJHVUSLNM-GFCCVEGCSA-N 389.402 4.412 30 1 GIEF O=C(Nc1c(F)cccc1F)C(Br)(C(F)(F)F)C(F)(F)F 68574726 UEBMRQQSAWFTGB-UHFFFAOYSA-N 386.036 4.162 30 1 GIEF biogenic CC(C)(C)c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1 72112765 OBWNLXZLIGARLU-OUKQBFOZSA-N 391.515 4.316 30 1 GIEF CCCCCCN(C)c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82067153 XJGQMPLYBHEBJW-INIZCTEOSA-N 398.511 4.403 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95871851 VGQBVJHJJAHLBS-DNVJHFABSA-N 390.458 4.276 30 1 GIEF C[C@H](O)[C@@H](Nc1ccc(C#N)c(C(F)(F)F)c1)c1nnc(-c2ccccc2)o1 115971958 QGOAHGGOUXGJAV-MEDUHNTESA-N 388.349 4.161 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCC#N)c2)N1 587728502 ALLUGPJMKFKYID-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF Cc1cc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)o1 587731249 HZVZJYLRNNXLGE-XTZNXHDOSA-N 377.257 4.490 30 1 GIEF C#CCN1C(=O)C[N@@]2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc21 1857624033 DRVAPCONZJRVLU-HOYKHHGWSA-N 391.685 4.010 30 1 GIEF COc1ccc(-c2nc(NNC(C)=C3C=CC(=O)C=C3)c3ccccc3n2)cc1 13122493 ITVIWPKRKAEXFD-UHFFFAOYSA-N 384.439 4.191 30 3 GIEF COc1ccc2c(c1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O 169720934 LGXQXZWMJRKVCN-FQEVSTJZSA-N 396.483 4.389 30 1 GIEF O=C(O)c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1F 587089861 DKCFVNVHMRKFIP-UHFFFAOYSA-N 398.156 4.325 30 1 GIEF Cc1cc([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)o1 587571675 RPNFLHGJHNMBHR-KNQAVFIVSA-N 375.380 4.373 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCCF)c1 587892177 MCTDEYLISJTYEX-UHFFFAOYSA-N 380.246 4.052 30 1 GIEF CCCCCCC[C@H]1O[C@@H]1[C@@H](OC(=O)CC(C)C)C(=O)NCc1ccccc1 1772578499 SWBLSILGNWSOSV-BAGYTPMASA-N 389.536 4.389 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356423320 UZGXOBYFYSABQL-MXNKGDRCSA-N 378.509 4.112 30 1 GIEF C=C1CCC=C(C)CC[C@@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@@H]1C(=O)OC 2356475789 QAAVINGBTKKGMU-LEWJYISDSA-N 390.520 4.285 30 1 GIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O 3633423 KRHKKRFFQDNBIN-FATZIPQQSA-N 386.488 4.079 30 1 GIEF biogenic,in-vitro O=C1C(Cl)=C(Sc2ccc(O)cc2)C(=O)c2[nH]c(-c3ccccc3)nc21 29048484 BULDEKZVMCIKIL-UHFFFAOYSA-N 382.828 4.404 30 1 GIEF COc1ccc(-c2csc(N)c2C(=O)OCc2ccc(C#N)cc2)cc1OC 96929339 OBIKZUDLMOHZOP-UHFFFAOYSA-N 394.452 4.243 30 1 GIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccccc1Cl 299858718 GSGCCRKJFOBKKU-UHFFFAOYSA-N 393.834 4.071 30 1 GIEF C=C(C)COc1c(OC)cc2c3c1-c1cc4c(cc1C[C@@H]3N(C)CC2)OCO4 473154837 MEYPIXRHCPLERC-KRWDZBQOSA-N 379.456 4.131 30 1 GIEF N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1Cc1nc2cccnc2[nH]1 963199846 ZKBFOSYBASKSNH-VXKWHMMOSA-N 379.467 4.365 30 1 GIEF O=C1/C(=C/c2ccc(O)cc2)Oc2c1c(O)cc1oc3cc(O)c(O)cc3c21 1857751447 LPPYDZOJJPQEFK-ZWSORDCHSA-N 376.320 4.025 30 1 GIEF CCCC#CC#C[C@H](O)CCCCCCC=CC#CC#CCCC(=O)OCC 2356460653 FEQWWLBNVBPZBI-DEOSSOPVSA-N 380.528 4.401 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CC(=O)OC[C@@H](O)CO 2356626295 RQBXWYHQAREDEF-GHIJRLNRSA-N 378.553 4.408 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)O)CC[C@@]43C)[C@H]1CC[C@@]2(C)O 2356745764 VUVNLXFEGKNTAK-HTCYUXSBSA-N 375.509 4.157 30 1 GIEF O=C1Nc2c(Br)cc(Br)cc2/C1=N/c1ccccc1 28642144 HSQJLROSCBCNLW-UHFFFAOYSA-N 380.039 4.285 30 1 GIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820824 ZGKQPTQJUVPUIX-QUPGBHKMSA-N 386.532 4.382 30 1 GIEF COc1nccc(-c2c(-c3ccc(F)cc3)ncn2Cc2ccc(C#N)cc2)n1 40935215 YXTDTSXIGHDYQH-UHFFFAOYSA-N 385.402 4.075 30 1 GIEF N#C[C@]1(c2ccc(F)cc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F 64373201 FFNQOVFBDKNBNQ-INIZCTEOSA-N 385.267 4.281 30 1 GIEF Cc1cc(C)cc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c1 66077118 NUELFFSBQVQCIE-ONEGZZNKSA-N 375.218 4.366 30 1 GIEF N#C[C@@H]1CCCN1C(=O)c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1 84741191 DGVFSCIOHAESNB-KRWDZBQOSA-N 387.361 4.086 30 1 GIEF N#Cc1cc(Br)c2nc(C(=O)Nc3ccccc3Cl)[nH]c2c1 587060468 MUMAWFURZCSCPT-UHFFFAOYSA-N 375.613 4.103 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2[nH]nc(Cl)c12 587888291 FIMJGVOZTAHYBF-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CC(C)c1nn(C)c2c1[C@H](c1c(C(C)(C)C)[nH]c3ccc(C#N)cc13)NCC2 962910466 NDGVHBCIECZYRU-NRFANRHFSA-N 375.520 4.429 30 1 GIEF Cc1csc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1 45385699 OAPPQZGLCLDLDY-UHFFFAOYSA-N 384.461 4.448 30 1 GIEF CCCCCCCCCCCCC(=O)N/C=C\CCCC(=O)NCC(=O)OC 49872513 SGVDIVNZJHSJCM-SDXDJHTJSA-N 396.572 4.387 30 1 GIEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(O)cc1 13802131 ZNPPGMGJDCXSOC-SFHVURJKSA-N 384.907 4.417 30 1 GIEF O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@@H](O)C4)nc3-c3ccncc3)ccc21 40974273 JIGTUWSTWHIQQU-YGEBODMQSA-N 388.471 4.213 30 1 GIEF N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)cc1 100106871 RLKVXBSJGOZULF-LNWKWYTESA-N 383.470 4.304 30 1 GIEF Fc1cnc2nc(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)[nH]c2c1 587091038 GCRLQXAIGOARNO-UHFFFAOYSA-N 380.223 4.119 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(OCC#N)cc2)N1 587732350 LIPSCFRWCRZSPY-BBATYDOGSA-N 375.241 4.114 30 1 GIEF CCC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587883101 WESKTBPIJXEGND-UHFFFAOYSA-N 390.266 4.002 30 1 GIEF Cc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nsc2n1 587898063 BIHLLHWNLAHLGX-UHFFFAOYSA-N 390.295 4.017 30 1 GIEF CCN(/C=C/C(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1O)CC 587902229 ORFKVPXBZQOKNL-OUKQBFOZSA-N 383.875 4.492 30 1 GIEF CCCCCCCCc1ccc(OCC(=O)Cn2nnc3cccnc32)cc1 1772627042 BGMIQHFIADXZSW-UHFFFAOYSA-N 380.492 4.377 30 1 GIEF Cc1cc(C)c(S(=O)(=O)Nc2ccnc(Nc3ccc(C#N)cc3)c2)c(C)c1 1772652307 HNLOTCZNLAFGKO-UHFFFAOYSA-N 392.484 4.423 30 1 GIEF CC[C@H](C)N(C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)[C@@H](C)CC 43019002 RXWITBVOSKAWTE-AUKWQFGMSA-N 381.904 4.005 30 1 GIEF C#CC1=C(N)OC(c2ccccc2)=C(C(=O)OCC)[C@@H]1c1ccc(Cl)s1 72119764 SSIDFRBDNLPEIF-INIZCTEOSA-N 385.872 4.293 30 1 GIEF Cc1cc(C)c(Cn2cc(C(=O)/C=C(\O)C(=O)O)c3cc(F)ccc32)c(C)c1 169312654 NQYPYFPHRHHYIN-NKVSQWTQSA-N 381.403 4.463 30 1 GIEF C#CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2c(C)cccc12 299820594 GHIYZOAWPOFIFT-UHFFFAOYSA-N 396.240 4.031 30 1 GIEF O=C1C=CN(Cc2cccc(Cl)c2)C(=O)[C@H]1Cc1c(F)cccc1Cl 957634036 UHMXZKHXIZTQPI-HNNXBMFYSA-N 378.230 4.416 30 1 GIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C)cc1 1857644109 PTGNYSYUDVJEBF-UHFFFAOYSA-N 375.468 4.396 30 1 GIEF CC1(C)CC(=O)C(/C=N/CC2CCN(C(=O)Nc3ccccc3)CC2)=C(O)C1 6530842 AUGLCMUZRZZXTB-HZHRSRAPSA-N 383.492 4.203 30 1 GIEF CCN/C(N)=N/c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 13735784 LRBSKQKIUNQPPY-UHFFFAOYSA-N 382.489 4.050 30 1 GIEF C=CCc1c(C)nc(N2C(=O)CS[C@H]2c2c(F)cccc2Cl)nc1C 40421534 CQVMOHCSXRLXFE-KRWDZBQOSA-N 377.872 4.393 30 1 GIEF COc1cccc(-n2c(N/N=C\c3ccccc3C)nc3ccccc3c2=O)c1 103296871 XBIKSSZUKRSOES-IWIPYMOSSA-N 384.439 4.149 30 1 GIEF C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1nnco1 224229159 BOOOHJVQKQQDNR-UHFFFAOYSA-N 389.259 4.079 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(F)c2)N1 587731407 LTEMBVNQOPFBMU-ADLMAVQZSA-N 377.232 4.419 30 1 GIEF O=Cc1c(Cl)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877412 JGHZWRFABFPPJT-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1cnc[nH]1 587878978 DOVBCDNSZMYBTM-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF C=CC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587955561 PYXYTWBZLFKWSI-UHFFFAOYSA-N 375.881 4.481 30 1 GIEF COc1cccc(CN2CCC(/C=C3\Cc4cccc(OC)c4C3=O)CC2)c1 653861038 GJQQDXQGUWSLSC-DEDYPNTBSA-N 377.484 4.281 30 1 GIEF C=CC[C@H](N=C(SC)SC)C(=O)N1C(=O)N(C)[C@@H](C)[C@H]1c1ccccc1 6040263 PSORLGXQXWIAMV-BPUTZDHNSA-N 391.562 4.037 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CCNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188769 JGGMMVXRXBIZQV-NBPQKTHJSA-N 386.580 4.160 30 1 GIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@@H](O)c1ccccc1Br 72114474 VAZWEQGUDFNXPD-SFHVURJKSA-N 395.260 4.245 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc2c(c1)OCO2 103640076 NOSDBNRQKBICEG-IPCAQAEESA-N 389.407 4.387 30 1 GIEF N#CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587556123 IVRDIVZWLSOSSQ-KNQAVFIVSA-N 393.345 4.441 30 1 GIEF N#Cc1ccc2c([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c2c1 587588846 MBTIFKPIARKHML-NFBKMPQASA-N 382.375 4.448 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(OC(F)(F)F)cc3)c(C#N)c2c1 587650487 XTFNMFVTINCUJV-UHFFFAOYSA-N 380.347 4.009 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2OCC#N)N1 587734611 RTUGCEIJMJHBDN-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587887974 GBXKPHCGIGGNCN-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2ncsc12 587899124 SKOJURSEQDGYNJ-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(NC(=O)OC(C)(C)C)cc1C=O 587908539 ZXCGCKGSVPHICU-UHFFFAOYSA-N 386.835 4.303 30 1 GIEF C/C(=N\Nc1ccc(S(C)(=O)=O)cc1)c1sc(-c2ccccc2)nc1C 653872530 WBZJWJHVENOYEW-KGENOOAVSA-N 385.514 4.358 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(=O)NO)CC[C@@]23C)C1 2356387670 CXFLMGBDJGYAAS-XJPOOGSMSA-N 375.509 4.169 30 1 GIEF C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(Oc2ccccc2)cc1 2356778431 VBCDEJGWWZREPH-HBFSDRIKSA-N 377.488 4.497 30 1 GIEF C=CCCN(Cc1ccccc1)S(=O)(=O)c1ccccc1Br 13660024 GZBDVIZSHHNANG-UHFFFAOYSA-N 380.307 4.216 30 3 GIEF COc1ccc(/C=C2/C(=O)[C@H](c3ccccc3)N(c3ccccc3)C2=O)cc1OC 17248645 ASAGPBWLSSJBSS-WNPPMXKSSA-N 399.446 4.444 30 1 GIEF CCCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26171951 HDBSCXUYSUMDTE-PUAOIOHZSA-N 398.462 4.451 30 1 GIEF COc1ccc(CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1 53276655 JHEYJQVFIONCSY-UHFFFAOYSA-N 378.482 4.437 30 1 GIEF CC/C=C\CCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC(C)(C)CN(C)C 72120455 NOSXUGQNMJRXTB-SXOVAMJMSA-N 398.551 4.042 30 1 GIEF CCCCCCCCCCCCC(=O)C1(O)[C@H](OC(C)=O)C=C[C@H]1OC(C)=O 86002124 PMRNSRSBCILCAS-NHCUHLMSSA-N 396.524 4.031 30 1 GIEF biogenic,in-vitro Cc1cn(-c2cc(F)c(C#N)c(N[C@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 139920663 SGKXOBPDJZVREH-AWEZNQCLSA-N 381.451 4.152 30 1 GIEF C=C1[C@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255200899 BSNZFQANPMIOIU-VHXPCZLXSA-N 386.624 4.122 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(N1)C(Cl)=CC(=O)C=C2Cl 587708706 ZIKCEEFFSPSQJG-SSDOTTSWSA-N 391.067 4.146 30 1 GIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1N 587876990 RNSVDBQYAHGLOL-UHFFFAOYSA-N 375.299 4.211 30 1 GIEF COC(=O)c1scc(Br)c1C#Cc1cc(Cl)ccc1OC 587918750 HMTBQZJMBFZZNR-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF COC1=C[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O 1857634963 FHZXTBYGLVPEAT-VAXJKGLHSA-N 390.520 4.117 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@H]([C@]2(O)Oc3cccc(C)c3C2=O)[C@H]2[C@@H]1CC[C@H]2C 2356451333 BUBPXJDSIOFMJL-XTYNCBKXSA-N 398.499 4.209 30 1 GIEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)O 2356569890 TWVOYMZVGMHUFF-HXHBTQRASA-N 376.493 4.319 30 1 GIEF C=C[C@@H]1O[C@@]1(C)C[C@@H](C)C(C)=CC=C(C)C=C(OC)C(=CC(=O)OC)OC 2356633398 XIKGETOZQXNXHV-AGHHOFFYSA-N 376.493 4.482 30 1 GIEF Cc1ccccc1[C@H](Oc1cc(OCc2cncs2)ccc1C#N)C(=O)O 13558053 MQYKDBKACVNCHW-IBGZPJMESA-N 380.425 4.107 30 1 GIEF CC(C)(C)OC(=O)N(Cc1ccccc1)Cc1ccc(/C=C/C(=O)NO)cc1 45245360 QVQYRCAWPOKDSD-BUHFOSPRSA-N 382.460 4.143 30 1 GIEF CCN(C)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1 82158903 DCZOJNLCDCYZCQ-UHFFFAOYSA-N 377.492 4.099 30 1 GIEF Cc1noc(C(C)C)c1C(=O)N[C@@H](C(=O)c1ccc(C#N)c(F)c1)C(C)(C)C 84714855 LBCLKSUDHMQCPT-IBGZPJMESA-N 385.439 4.145 30 1 GIEF C[C@]1(c2ccc(OCC#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568646 CNXGVRHMXYULLO-NFBKMPQASA-N 387.391 4.172 30 1 GIEF N#Cc1cccc(Oc2cc(F)cc(N3Cc4ccccc4S3(=O)=O)c2)c1 1772621600 CVBVPWATPSBMAR-UHFFFAOYSA-N 380.400 4.199 30 1 GIEF CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@H](O)[C@@H]1CC=CCCCC(=O)O 2356709754 TVHAZVBUYQMHBC-IVAOSVALSA-N 382.541 4.255 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 27632262 MLKZRKSYSJALJV-RRLRHUJESA-N 378.512 4.472 30 1 GIEF O=C(C1=C(O)C(=O)N(Cc2ccccc2)C1)c1ccc(Cc2ccc(F)cc2)o1 28649654 MQTYCTUJTWYSJI-UHFFFAOYSA-N 391.398 4.047 30 1 GIEF CCCCCCCCCCNC(=O)[C@@H]1CS[C@H](c2ccc3c(c2)OCO3)N1 44093816 UHDDCKCIBPBXNC-LAUBAEHRSA-N 392.565 4.376 30 1 GIEF N/C(=N\c1ccc2c(c1)CCCCN2CCN1CCCCC1)c1cccs1 84604670 TZSSPPPATLBEEG-UHFFFAOYSA-N 382.577 4.414 30 1 GIEF COC1=C(OC)C(=O)C(CCCCCCCCCCn2ccnc2)=C(C)C1=O 95582425 UDBOGLMAKRIFLD-UHFFFAOYSA-N 388.508 4.367 30 1 GIEF C[C@@](O)(c1ccc(Br)cc1)c1ccnc(Nc2ccc(C#N)cc2)n1 169310969 ZCCOLMNXRUEZDZ-LJQANCHMSA-N 395.260 4.110 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2OCC#N)N1 587736286 ZUBWRXPTWKTPTQ-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)cc2[nH]ccc2c1F 587895702 JWBIMYLIKAWFON-UHFFFAOYSA-N 393.220 4.463 30 1 GIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356386312 CVRBXJYAJQNPNW-OAHLLOKOSA-N 391.515 4.116 30 1 GIEF COC(=O)C=C(C)C[C@H](OC(C)=O)[C@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]21 2356497181 DFFCAAPJUPLECN-XBZHBLCCSA-N 390.520 4.405 30 1 GIEF CC(=N)[C@@H](C#N)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 6498499 XOFZDBBKJMAGPC-GFCCVEGCSA-N 396.950 4.324 30 1 GIEF CC1(C)C=C(n2ccc(OCc3ccccc3)cc2=O)c2cc(C#N)ccc2O1 27557638 OMPLFWDWXVWSAG-UHFFFAOYSA-N 384.435 4.359 30 1 GIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 83923073 HYOYUGSZFZWZQC-VRHPOXPKSA-N 389.536 4.211 30 1 GIEF in-vitro CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3CCCCO3)cc2)cc1 113411518 XRRBKVJVCFEACQ-KBMIEXCESA-N 391.511 4.101 30 1 GIEF COc1cccc(Cn2c(CO)c(-c3ccc(OC)nc3)c3cc(C#N)ccc32)c1 299819913 GKIWLHYKMYOEGW-UHFFFAOYSA-N 399.450 4.133 30 1 GIEF C=CC[C@H]1C(=O)C[C@H](C(=O)OC)c2c1nc1cccc3c1c2-c1ccccc1C3=O 587105958 CHARUMCCRNJXLD-RDJZCZTQSA-N 397.430 4.335 30 1 GIEF COc1ccc2c(c1)C[C@@H](c1nc3cc(C#N)cc(Br)c3[nH]1)CC2 587934817 OYQOAJCNZBAMJP-ZDUSSCGKSA-N 382.261 4.478 30 1 GIEF CC(C)CCN1CCN(CC/N=C2/NC(C)(C)C3(CCC(C)CC3)S2)CC1 1772589825 BUACAACVHBSJBW-UHFFFAOYSA-N 394.673 4.070 30 1 GIEF CC(C)=C[C@@H](O)C(=O)C(C)=CCCC(C)=CC[C@]1(O)Oc2cccc(C)c2C1=O 2356638214 VVBKGKVVVDCESM-DVECYGJZSA-N 398.499 4.218 30 1 GIEF CCN(CC)C(=O)[C@H]1C2=C(C[C@H](c3ccccc3)[C@H]1C(=O)O)CC(C)(C)CC2=O 31597101 FUXLDXFRSJXUQG-UIFIKXQLSA-N 397.515 4.045 30 1 GIEF CCC/N=c1\c(N/C(O)=N/c2cc(OC)cc(OC)c2)c(O)oc2ccccc12 103655286 CNQGIYUZKDPHJJ-PYCFMQQDSA-N 397.431 4.124 30 1 GIEF N#Cc1ccc([C@@H]2NN=C[C@]23C(=O)c2ccccc2O[C@H]3c2ccccc2)cc1 105525284 FXGGGUCPVLDNJM-OEMFJLHTSA-N 379.419 4.191 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@H](C)C=NOC[C@H](O)COCc1ccco1 299814135 BGSGDWJKMVQQEV-UZKOGDIHSA-N 389.492 4.037 30 1 GIEF CCCc1c(O)ccc2c1OC1(CCN(Cc3ccc(C#N)cc3)CC1)CC2=O 587474530 HUDLYMYMBPRZMO-UHFFFAOYSA-N 390.483 4.216 30 1 GIEF COc1cc(NCc2cc3cc(Br)ccc3nc2O)ccc1C#N 1857543621 XDYKRRBDIPZTPK-UHFFFAOYSA-N 384.233 4.195 30 1 GIEF C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1csc(N)n1 254017789 OLFQKPLZTHOKAV-GWEXSDQKSA-N 386.561 4.312 30 3 GIEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1 45291258 YIDBEUCIZSHDKE-GEZHRPGDSA-N 392.528 4.016 30 1 GIEF CCCCCO/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 103206594 GDJKYBMDCXIFHA-YDZHTSKRSA-N 389.402 4.467 30 1 GIEF CC/C=C\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\CCCC(=O)OC)OC(C)=O 238731659 FZOZVCFDRURPGE-KTQMKKMVSA-N 388.504 4.492 30 1 GIEF C=C(C)[C@H](O)CC/C(C)=C/CC[C@]1(C)Oc2oc3ccccc3c(=O)c2C[C@@H]1O 238780813 HFSYZZHJCCXGHB-WHPZNWOPSA-N 398.499 4.291 30 1 GIEF N#Cc1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587171562 RVCSPYZXLXZUBF-UHFFFAOYSA-N 392.415 4.041 30 1 GIEF Cc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2s1 587898727 LSZSWFDFWFWMOQ-UHFFFAOYSA-N 390.295 4.017 30 1 GIEF CC(=O)OCC=C1CC[C@]2(C)[C@H](CC[C@]3(C)C(C)=CC(=O)C[C@@H]32)[C@@H]1OC(C)=O 2356524574 JUXKRJBALAXPRY-PFDCGNQRSA-N 388.504 4.159 30 1 GIEF Cc1cc(CCC(=O)O)ccc1-c1nnc(-c2ccc(OC(C)C)c(C#N)c2)o1 38147462 JSXUGDIEQPLAOM-UHFFFAOYSA-N 391.427 4.388 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC#N)cc2)N1 587734735 SSMZBORMHICDAV-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF N#Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3ccccc23)c1 13559981 RMFRINBLHMRFLI-UHFFFAOYSA-N 377.407 4.395 30 1 GIEF C=NC(=O)c1cc2ccc(-c3cc(Nc4ccnc(N)n4)ccc3O)cc2s1 58650277 KCQAKLMJFBAMFX-UHFFFAOYSA-N 389.440 4.231 30 1 GIEF in-vitro COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(OC(F)(F)F)cc1)[C@@H](C2)C3=O 587420997 JEUYHJJKNWTYDF-HNAYVOBHSA-N 389.329 4.150 30 1 GIEF CCCCC[C@H]1O[C@@H]1CC=CCC=CCC=CCCCC(=O)OC(CO)CO 2356343308 LPMVKZXODWQHGJ-FGZHOGPDSA-N 394.552 4.240 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(NCC3CC3)c(Cl)c2)s1 35259980 FARBKEHOFCZKSX-GFCCVEGCSA-N 389.908 4.287 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1c(Cl)cccc1Cl 40953456 QQQXAACGNHUCFY-YYSFKGJASA-N 380.271 4.380 30 1 GIEF Cc1ccccc1-c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)c2ccccc2)[C@H]1CO 95871904 AIZPYVCQNKGCLX-KMDXXIMOSA-N 382.463 4.155 30 1 GIEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 103993524 RUUJEAHOABMCRW-SRIJWZPRSA-N 385.460 4.026 30 1 GIEF Cc1ccc(O[C@@H]2[C@@H](O)CO[C@@H]2/C=C\C#Cc2ccc(C(C)(C)C)cc2)cc1 169355152 KGRHYZRZPIYURN-BMAOLUFSSA-N 376.496 4.408 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314 253975413 NKAVNSUWKMRUEF-PTZQKGNCSA-N 397.559 4.232 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(F)cc(C#N)cc2F)N1 587719589 LHVGQBOGLRBVQR-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF CCOC(=O)c1cc2n(c1C)-c1ccccc1/C2=N/c1ccc([N+](=O)[O-])cc1 621477763 KRWZUIBJJATLAY-XDOYNYLZSA-N 375.384 4.353 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@@H]2CCCCC[C@@H]2S3)cc1 28948944 PFOJNWNAPBUPNV-CVEARBPZSA-N 399.541 4.379 30 1 GIEF COC[C@@H](C)n1cc(Cl)nc(Nc2c(Cl)cc(C#N)cc2Cl)c1=O 42921637 BJPKLUWKFANWNW-MRVPVSSYSA-N 387.654 4.026 30 1 GIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 103521024 VTFOUOONZJJAJF-ODXGNSPJSA-N 397.471 4.481 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@H]21 261093667 DWWVNUGFQAVYBZ-HITKPJKISA-N 379.544 4.201 30 1 GIEF C=C(C)Cn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587579553 DQFZFXHAVUAUES-NFBKMPQASA-N 390.439 4.485 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC3=CC(=O)CC[C@@]32C)N1 587819959 XNUWCADRKMZSKC-KQPNJSLMSA-N 378.285 4.407 30 1 GIEF CCn1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886866 SAYOXKLWRHFULQ-UHFFFAOYSA-N 386.282 4.073 30 1 GIEF C[C@@H]1CC[C@H]2[C@@H](C(=O)C3=C(O)C(=Cc4ccc(O)cc4)NC3=O)[C@H](C)C=C[C@@H]2C1 2356348116 ZTPRGNSDYJYDLV-HZKILIBXSA-N 393.483 4.119 30 1 GIEF CCCC(=O)OCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O 13470366 MOVODEWFRQNJME-UHFFFAOYSA-N 386.444 4.177 30 1 GIEF C=CC/C=C/c1cc2c(cc1O)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 59729296 IWBCQVBHUFYGAK-ZMKQJOBHSA-N 394.423 4.119 30 1 GIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3cccc(F)c3)[C@@H]2CO)n1 95668730 OYZCGNMXMRLNMQ-PCCBWWKXSA-N 393.487 4.368 30 1 GIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 169721911 KONZWKYTLUAFJD-OXFYSEKESA-N 387.395 4.226 30 1 GIEF C[C@]1(c2ccc(C#N)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555344 GHQNWJLLCNXREG-DENIHFKCSA-N 375.355 4.280 30 1 GIEF CSc1nc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587845575 NLOIEAPNRQRGRX-XXFAHNHDSA-N 392.297 4.200 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)c1Cl 587876529 HFTRHKUHZSHDKX-UHFFFAOYSA-N 398.673 4.071 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(C2CCCC2)c1 587885860 VPBMAKIFGMGPKP-UHFFFAOYSA-N 376.287 4.015 30 1 GIEF O=C[C@@H](c1ccccc1)[C@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948008 CZVKGJNLKMUTRI-ICSRJNTNSA-N 389.417 4.381 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@]4(C)CC[C@@H]3[C@]21C 254043393 LKDYVUDIVKQQJE-FSLXVOFHSA-N 376.518 4.072 30 3 GIEF Cc1[nH]c2ccccc2c1CCN(CCF)Cc1ccc(/C=C/C(=O)NO)cc1 72112712 RYJKZDLYHRDHFV-ZHACJKMWSA-N 395.478 4.009 30 1 GIEF N#Cc1ccc2nc(-c3cc(I)ccc3Cl)[nH]c2c1 587182793 NHQIXPRHXZZUDE-UHFFFAOYSA-N 379.588 4.360 30 1 GIEF N#CC[C@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567741 BPIXUZCCRQSDPS-SIKLNZKXSA-N 375.355 4.302 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(F)cc2)N1 587733393 QWELRLAENAWBLZ-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(N(C)C)c(C#N)c2)N1 587756271 QRLMSAHOZCGTQW-NSPYISDASA-N 388.284 4.149 30 1 GIEF Cc1ccc2oc(=O)c(C[C@H](CCCCc3ccccc3)C(=O)NO)cc2c1 34851448 OORDDBSQINIMJU-SFHVURJKSA-N 379.456 4.179 30 1 GIEF O/N=C(\NC1CCCCC1)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72186283 BPZNAPJFOOUSQD-UHFFFAOYSA-N 383.345 4.488 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)CCc4ccccc4)[C@@H]3C[C@H]12 103201663 IADOWUOJXWNJJH-JPBJLDRNSA-N 382.500 4.475 30 1 GIEF CC/C=C1/C(=O)[C@@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 299813869 VDSYKNKWFOBZEA-VQCLHSBDSA-N 380.484 4.329 30 1 GIEF N#Cc1cccc2[nH]c(-c3ccc(C(F)(F)F)nc3OCC(F)(F)F)nc12 587091775 OCBGZBWDHQUITP-UHFFFAOYSA-N 386.255 4.456 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(-c3cc(I)ccc3F)nc2c1 587183250 WDIWYXFRXMTVLK-UHFFFAOYSA-N 397.578 4.499 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1 587192357 ZNDLLPFVFPFBJB-QMMMGPOBSA-N 377.629 4.385 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCC#N)cc2)N1 587728728 AUVLPEXFJURHBD-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cccc(C#N)c2)N1 587729377 CKKNUQYAKISFNI-HXPMCKFVSA-N 384.252 4.151 30 1 GIEF CCOc1ccc([C@@]2(C#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587734635 RZRCSUJMCHBNBI-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Sc2ncccc2C(=O)O)nc1 587919570 QKQDPKSGKUNCJS-UHFFFAOYSA-N 396.855 4.388 30 1 GIEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1nc(N2CCCCC2)ncc1F 587944434 GLRKRXULVNQCSV-UHFFFAOYSA-N 394.450 4.334 30 1 GIEF CC#CCCCCCCCc1nc2cc(I)cnc2[nH]1 587956939 MVIAPBQCLLNMMX-UHFFFAOYSA-N 381.261 4.469 30 1 GIEF C[C@H]1CC(=O)C=C(Nc2ccc([C@@]3(C)NCCc4c(C(=O)O)cccc43)cc2)C1 963121803 LSNYPSAESDIZOL-OYLFLEFRSA-N 390.483 4.089 30 1 GIEF CCC(=O)c1c(OC(C)(C)[C@H]2CO2)c(C)cc2oc3cccc(O)c3c(=O)c12 2356858365 SZHGDNPHWKQUIJ-MRXNPFEDSA-N 382.412 4.109 30 1 GIEF C=C1/C(=C/C=C/[C@@H]2CC[C@H]([C@H](C)CC#CC(C)(C)O)C2(C)C)C[C@@H](O)C[C@@H]1O 28019230 LDSYKMNBYNLTSV-NVZCQAHMSA-N 386.576 4.394 30 1 GIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)CCCc2ccccc2)OC1=O 34800521 KBLCHVJEKRYHIB-QFXXMJIKSA-N 388.504 4.127 30 1 GIEF Cc1cccc(C(=O)C2=C(O)C(=O)N(C[C@H](C)O)[C@@H]2c2ccc(C(C)C)cc2)c1 71319124 FDYSIMGSQYFBBJ-HRAATJIYSA-N 393.483 4.078 30 1 GIEF CCCCCCCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O 100973039 KAGVTWFRBPIJGZ-IEBWSBKVSA-N 386.529 4.142 30 1 GIEF N#Cc1ccccc1SCc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1 586964465 DNFYPQIPGJCTTA-UHFFFAOYSA-N 389.234 4.398 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cc(Cl)ccn2)N1 587699999 LFIRBAMASPYILM-BTDLBPIBSA-N 394.675 4.328 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587822485 KXEKEBASIPCKEQ-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc[nH]n2)cc1 587883417 KMOORYLGTPACTC-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF C[C@H](C=O)CC[C@H](N)CC[C@H](CCCCC=CC(=O)O)Cc1ccc(O)cc1 2356367206 YCPINLMROONOTL-ZJOUEHCJSA-N 389.536 4.475 30 1 GIEF CC(C)(C#N)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(C#N)[C@@H]3CC[C@](C)(C#N)[C@@H](O)[C@@H]32)O1 2356548701 BAFWSRLHCKLKHU-FHPNRFDVSA-N 383.536 4.331 30 1 GIEF CC[C@@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccc(Cl)cc1 40867036 DXZLNAYCGLSUNW-IBGZPJMESA-N 378.877 4.450 30 1 GIEF C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]2C(=O)C1=O 40895054 NGUCRZKNYHHQIH-XOQLNDBGSA-N 386.532 4.319 30 1 GIEF O=C(Nc1ccc(F)cc1Cl)c1n[nH]c(C(F)(F)F)c1C(F)(F)F 137134391 NSLGSSNRJNMZDV-UHFFFAOYSA-N 375.631 4.492 30 1 GIEF CCOc1cc([C@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)cc(Cl)c1O 169689074 OQEBXYRJMPTGCJ-MOPGFXCFSA-N 387.863 4.359 30 1 GIEF COc1ccccc1SC[C@@H]1C(=O)O[C@@H]2C3=C(C)C(=O)C=C[C@]3(C)CC[C@@H]12 473114010 LFOAJLCKDPCQGA-AAOZFHDLSA-N 384.497 4.201 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)ccc(C#N)c2F)N1 587719387 LEIAWAPVZYIMOC-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc2[nH]ccc12 587895555 HQVMHVGXFLPAPW-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF Cc1ccc(NC(=O)CN2C(=O)/C(=N\c3ccccc3)c3ccccc32)c(C)c1 1911581221 MIBCLNQQLPIWMX-BZZOAKBMSA-N 383.451 4.410 30 1 GIEF COc1cc(C=CC(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1OC 2356429220 OATNGAGGUUMTSY-UHFFFAOYSA-N 396.439 4.498 30 1 GIEF N#Cc1ccc([C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27760148 NXCNRQBBNYHOOQ-JHRFLBKPSA-N 378.428 4.167 30 1 GIEF CCOC(=O)C1=C(C)NC2=C(C(=O)C(C)(C)CC2)[C@@H]1c1cc(F)ccc1F 36473632 MOWVJXAPNGTWHQ-QGZVFWFLSA-N 375.415 4.132 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CCC[C@@H](C)[C@@H]2OC(C)=O 38933874 KSMMWIWWLQEPOL-PZFOSWEESA-N 376.493 4.110 30 1 GIEF N#Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)N(CC1CCCCC1)CN2 40956486 BGOHJUROMBWOQM-UHFFFAOYSA-N 382.899 4.383 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@@H]1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587517818 VUNURNMJHVKIFL-XXBNENTESA-N 396.487 4.192 30 1 GIEF C=CC[C@H](C)[C@@]1(C)c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N 963149121 DRIPGYHPXIWHOE-FYSMJZIKSA-N 394.515 4.412 30 1 GIEF O=C(/C=C/c1cccnc1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857575838 KCDOMISQYVOGCZ-MDWZMJQESA-N 395.466 4.230 30 1 GIEF CC(=O)OCC=C1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 1857622931 NLUGGDMYWGAERB-HLZIODANSA-N 386.532 4.225 30 1 GIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@@]5(C(C)=NO)[C@@]4(C)CC[C@@H]32)C1 2356745098 DQUBYFKUBFHVEG-HIHPHDAESA-N 387.520 4.479 30 1 GIEF COc1cc2c(cc1OC1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1 28954534 ODULEGJXQPONLZ-UHFFFAOYSA-N 387.439 4.086 30 1 GIEF COc1cccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587804826 CAPOCTZFHCFNCD-KOXAJKMWSA-N 392.268 4.155 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@]2(C)CCC=C(C)[C@@H](O)CC1 2356759552 YDCIWGCXNIKFHT-VXSCBNMQSA-N 378.509 4.033 30 1 GIEF O=C(Cc1ccccc1OCc1ccccc1)N[C@@H](CS)Cc1ccccc1 27713806 NEQYJHHEEAAFPN-JOCHJYFZSA-N 391.536 4.465 30 1 GIEF N#Cc1ccccc1NC1=C(Nc2ccccc2C#N)C(=O)c2ccccc2C1=O 43078317 ALVUXZZKMZZWEI-UHFFFAOYSA-N 390.402 4.245 30 1 GIEF S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccccc1Br 49088504 AXSVSSFRJPFLJO-YBFXNURJSA-N 385.290 4.318 30 1 GIEF CCN(CC)[C@@](C)(C#Cc1ncnc2cc(OC)c(OC)cc12)c1ccccc1 84403354 JISATZHCUTWAMQ-DEOSSOPVSA-N 389.499 4.256 30 1 GIEF CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)cc(Cl)c2[nH]1)C[C@H]1CCCO1 587196802 XFQGTJOAGRGSAT-CYBMUJFWSA-N 390.871 4.004 30 1 GIEF Cc1ccc(S(=O)(=O)OC[C@@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587217073 SZCFBHKDFSIHLY-MRXNPFEDSA-N 393.508 4.152 30 1 GIEF COc1cc2c3c(c1)O[C@@](/C=N/Nc1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587432360 KVGCCKVGPKAQLY-MJVYXFAVSA-N 384.435 4.436 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(Br)cc3F)c(C#N)c2c1 587650169 OXOVCHRAQXAUNJ-UHFFFAOYSA-N 393.237 4.012 30 1 GIEF CC(C)N(C(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(C(=O)NO)cc1 1911574503 YOFFNCOYCVMPRP-UHFFFAOYSA-N 384.329 4.019 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27425471 CRSWDONUEPIGLJ-MBSMBMGWSA-N 382.500 4.300 30 1 GIEF Cc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H](C)O)[C@@H]2c2cccc(C(C)C)c2)cc1 71317597 MZDBWDSPNKAFCY-IIBYNOLFSA-N 393.483 4.078 30 1 GIEF CC(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1ccc(C#N)cc1)CC(C)(C)O2 72174789 GOJZVHOYXORJSX-GOSISDBHSA-N 394.500 4.105 30 1 GIEF C#CC1=C(NC(=O)c2cccc(OCn3cc(Cl)cn3)c2)S[C@@H]2CCC[C@@H]12 169701141 WXZVSCHIBMSMDR-ZWKOTPCHSA-N 399.903 4.063 30 1 GIEF C[C@@H](Oc1ccc(C#N)cc1)c1nc2cccc(I)c2[nH]1 587191565 RQWSEAWLMDDLIQ-SNVBAGLBSA-N 389.196 4.179 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2c(F)cnc(Br)c2[nH]1 587227911 CNJLOKOXVQXWFS-UHFFFAOYSA-N 399.308 4.269 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(F)ccc(C#N)c2F)N1 587723175 WJMDQMBPHVNNRY-WNWIJWBNSA-N 381.195 4.362 30 1 GIEF Cc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-] 587874798 GXGNTDZCXPQYRN-UHFFFAOYSA-N 391.254 4.115 30 1 GIEF CCc1c(C(=O)O)cnn1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906385 CYFIGXUHBKPDKG-UHFFFAOYSA-N 380.831 4.195 30 1 GIEF COc1cccc2c1C(=O)C1=C[C@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2 1857590639 NCOPXNHFKCYHLL-FWWGDGMXSA-N 394.467 4.058 30 1 GIEF CC(=O)OCC=C(C)CC[C@@H]1O[C@]1(CO)CCC[C@H](C)C(=O)C=C(C)C(C)C 2356488517 PKKRYMVSMVOUNK-TZYHBYERSA-N 394.552 4.384 30 1 GIEF Cc1ccc2oc(=O)c(C[C@@H](CCCCc3ccccc3)C(=O)NO)cc2c1 34851445 OORDDBSQINIMJU-GOSISDBHSA-N 379.456 4.179 30 1 GIEF Cc1cc(C#N)ccc1N1CCc2c(-n3ccc(-c4ccccn4)n3)ccnc21 40847164 ZSQYYVUYZLNMEG-UHFFFAOYSA-N 378.439 4.204 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1 72181980 GRXKMFBITNDZBU-UHFFFAOYSA-N 383.835 4.462 30 1 GIEF COC(=O)CCCOc1ccc(C(=O)/C=C/c2c[nH]c3ccc(OC)cc23)cc1 169345901 CAYVIWDACKOCTE-KPKJPENVSA-N 393.439 4.405 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(C)C)c(C#N)c2)N1 587756273 QRLMSAHOZCGTQW-WYRIXSBYSA-N 388.284 4.149 30 1 GIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Cl)cc3O2)cc1 1857652664 SVPBWNODTIJLNU-YJBOKZPZSA-N 386.831 4.140 30 1 GIEF C=C1C(=O)O[C@@H](CCCCCCCCCCCCCOC(C)=O)[C@@H]1C(=O)O 2356478819 UJAPYEXSFLHVPF-RBUKOAKNSA-N 382.497 4.413 30 1 GIEF COC(=O)C=C(CC[C@@H]1[C@H](C=O)C=C[C@H]2C(C)(C)CCC[C@]21C)COC(C)=O 2356680869 XBKXMAGXISUQHP-SRYPRDQNSA-N 390.520 4.263 30 1 GIEF C#CCCCCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC 49033963 HTQZLBDBOPXAKU-WYMLVPIESA-N 393.439 4.228 30 1 GIEF COc1cc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)ccc1O 101653939 MXGYVBOZRLQICP-VUSYVUDMSA-N 382.412 4.156 30 1 GIEF biogenic,in-vitro CCCCCCCCCCCC[N+](C)(C)CCN(C)CCN(C)CCN(C)C 299840794 WEWGFMARQASZIU-UHFFFAOYSA-N 399.732 4.409 30 1 GIEF N#Cc1ccc2c(c1)CCC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571808 MKACOVQAJHGMRI-ZJSXRUAMSA-N 383.403 4.457 30 1 GIEF COc1cc(NS(=O)(=O)c2ccc(OC)c(N=[N+]=[N-])c2)c(OC)cc1Cl 1857585225 AIYWJWFUVINYIV-UHFFFAOYSA-N 398.828 4.108 30 1 GIEF Oc1nc2ccc(C3=NNC(=NCc4ccc5ccccc5c4)SC3)cc2[nH]1 1857765409 KMRAAFBOCRRZJQ-UHFFFAOYSA-N 387.468 4.018 30 1 GIEF C=C1[C@H](OC(C)=O)C[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCC(C)=CCO 2356688972 TYAGAGGQBBYQMU-XTUPKSGUSA-N 392.536 4.199 30 1 GIEF COc1cc(CC[C@@H]2CCCN2/C(S)=N/CCc2ccccc2)ccc1O 13487044 JUKIIIYTOXVZJI-IBGZPJMESA-N 384.545 4.326 30 1 GIEF CC(C)c1cccc(C2=C(c3ccc(S(C)(=O)=O)cc3)OC(C)(C)C2=O)c1 13559357 MWGZWDNDKGMFHR-UHFFFAOYSA-N 384.497 4.460 30 1 GIEF COc1ccc([C@@H]2C[C@H]2Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1 28952966 GMCSJXCDMFNHPL-QFBILLFUSA-N 375.428 4.100 30 1 GIEF COC(=O)/C=C/C(=O)c1sc(Nc2cccc(C)c2)nc1-c1ccncc1 72113296 JTQGYRHAKYCEJC-VOTSOKGWSA-N 379.441 4.169 30 1 GIEF N#Cc1cc(-c2nc3cc(Br)c(Br)cc3[nH]2)ccc1N 587250496 XGKDZJPXWPMUQQ-UHFFFAOYSA-N 392.054 4.209 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587796373 JYVRYVNLGFRJSJ-WHWRDJHUSA-N 384.289 4.093 30 1 GIEF CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)C(C(C)C)=CC1=O 587817847 BIAUSSXVKVZNLJ-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(C(F)F)s1 587892724 XXFYYWSILHLFJM-UHFFFAOYSA-N 375.227 4.098 30 1 GIEF N#CC[C@@]1(c2ccc([N+](=O)[O-])cc2)c2ccsc2CCN1Cc1ccco1 962710120 KYPWJZSZBFWYKM-HXUWFJFHSA-N 379.441 4.465 30 1 GIEF N#Cc1ccc([C@H]2NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c(F)c1 962959131 QCGQADVNKPMWLY-IBGZPJMESA-N 390.380 4.457 30 1 GIEF CCCCCCC[C@H](O)C=C[C@@H]1[C@@H](O)CC(=O)[C@@H]1CC=CCCCC(=O)O 2356652077 NXMMZTNQIJBMBC-JTJHWIPRSA-N 380.525 4.031 30 1 GIEF CC1=CC(=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485699 HIQLOIOGTRDMIW-LWSJSWBQSA-N 396.483 4.120 30 1 GIEF in-man C=CCc1ccccc1OC[C@H](O)CNC(C)(C)Cc1c[nH]c2ccccc12 26724680 IKUGRSUJJGQDNY-HXUWFJFHSA-N 378.516 4.247 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCC#N)cc2)N1 587734737 SSMZBORMHICDAV-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF C[C@]1(c2cn3cccnc3n2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195228 OMQGCGBLQUOIQN-XUZZJYLKSA-N 379.467 4.116 30 1 GIEF CC(C)=CCC[C@]1(C)O[C@@H]1Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 2356557303 JAUZQRJQWSAESM-XXBNENTESA-N 382.456 4.481 30 1 GIEF O=C(O)CCCCO/N=C(\c1ccccc1)[C@H](Cc1ccccc1)n1ccnc1 6142469 IHGLFOLBKRRQID-KZKMBZSSSA-N 391.471 4.343 30 1 GIEF CS/C(=N\c1ccccc1)N(c1ccccc1)c1nc(=[N+](C)C)ss1 17188907 NBZGDBICRMYZAK-ZPHPHTNESA-N 387.579 4.425 30 1 GIEF O=S(=O)(/N=C(\O)Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)CCC2 26486127 NMSAAAAGHAWIAM-UHFFFAOYSA-N 385.272 4.197 30 1 GIEF N#Cc1nc(Cl)cc2nc(Cc3ccc(C(F)(F)F)cc3[N+](=O)[O-])[nH]c12 587109406 IWASUEPLXDAHAF-UHFFFAOYSA-N 381.701 4.001 30 1 GIEF CCCCCCC=CCCCCCCC[C@H](O)C[C@]1(O)C=C[C@@H](O)[C@H](O)C1 2356422654 GPQHXYCUPVMFQJ-WBADGQHESA-N 382.585 4.408 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(C)=O)[C@@H]1OC(=O)C(C)=CC 2356594374 SBLLMPJXUCYHMU-PKDZAWIVSA-N 376.493 4.014 30 1 GIEF CCCCCCCC1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CN1C 8860401 KSIHLIOMJQARKR-FQEVSTJZSA-N 379.884 4.027 30 1 GIEF CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)COP(=O)(O)O)n2)cc1 38149369 MRXCOXFHDGXOMV-QGZVFWFLSA-N 395.440 4.089 30 1 GIEF Cc1ccc(OCC#Cc2cc(N)cc(C#CCOc3ccc(C)cc3)n2)cc1 95581724 VAMDOXBRCOTQCP-UHFFFAOYSA-N 382.463 4.142 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C=O)[C@@H]2CC[C@H]1C3 101659171 GBAYHCBQSSWKTG-MIOLOHRCSA-N 390.520 4.073 30 1 GIEF endogenous,in-man C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Cl)cc2s1 103195219 ONKOIPMBWOELBT-UHFFFAOYSA-N 388.852 4.279 30 1 GIEF N#C[C@@H]1C(=N)n2c(nc3ccccc32)[C@@H](C#N)[C@H]1c1cccc(Br)c1 169690458 SNCIYMPUFHKWJQ-ZQIUZPCESA-N 390.244 4.169 30 1 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@@H]1CC(=O)[C@H]2[C@@H](C)OC(C)=O 230102107 CFUPNMDNSQIWBB-MYEPNBJCSA-N 390.520 4.260 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(I)cc1C 587917229 FFPZDEZGOADXAG-UHFFFAOYSA-N 383.616 4.056 30 1 GIEF Cc1ncc2c(n1)CCC[C@]21c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963198907 BCQZTDQOUPONAT-DQEYMECFSA-N 380.495 4.488 30 1 GIEF C=CCc1ccc(OCCCc2cn(Cc3ccc(OC)cc3)nn2)c(OC)c1 1857747220 ZQVVXYTZZUZRQJ-UHFFFAOYSA-N 393.487 4.084 30 1 GIEF CCN1CCC(c2cc(C(=O)/C=C/c3ccncc3)c(OC)cc2OC)CC1 29061623 RSVBBDLEVGQOCU-AATRIKPKSA-N 380.488 4.194 30 1 GIEF COc1ccc(C(=O)C2=CCCCc3c2cc(OC)c(OC)c3OC)cc1O 34851827 AUHFHCLFWXAOKN-UHFFFAOYSA-N 384.428 4.029 30 1 GIEF N#Cc1ccc(N2CCN(CCC(=O)c3csc4ccccc34)CC2)cc1 71281058 BLBGSVZSAPKHNC-UHFFFAOYSA-N 375.497 4.168 30 1 GIEF COc1cccc(OC)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1[N+](=O)[O-] 103256029 WLUGOAWCGDYUCQ-UHFFFAOYSA-N 392.371 4.415 30 1 GIEF C=C1C[C@H](OC(=O)CC(C)C)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)[C@@H]2OC(C)(C)O[C@H]12 238765219 AHEMAAQOINXZNG-QEVKJPCASA-N 394.552 4.228 30 1 GIEF COc1ccccc1[C@]1(CC#N)N[C@@H](C)Cc2ccc(F)c(Br)c21 587730605 GIDPTOSVOJXOBO-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)(F)F)n1 587891398 CDEUDPDQWVGEQQ-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)cc2c1OCCC2=O 587910071 JEZVBGOXXDEBEC-UHFFFAOYSA-N 391.648 4.476 30 1 GIEF COc1ccc([C@@](C)(O)c2nc(-c3ccc(C#N)s3)nc3ccccc23)cc1 1911576895 ZVPWPMYAVVVCHI-JOCHJYFZSA-N 387.464 4.494 30 1 GIEF CC=C(C)[C@@H]1C(C)=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@H]1C(=O)C1=C[C@](C)(OC)NC1=O 2356668241 IXNHWTWSLMIMNG-MMBNXMCJSA-N 385.548 4.431 30 1 GIEF COc1c(Cl)ccc2c1[C@@](C#Cc1ccccc1)(C(F)(F)F)NC(=O)N2 6483447 OOQIVWSTKTZGSW-KRWDZBQOSA-N 380.753 4.293 30 1 GIEF N#Cc1ccc(C(=O)/N=c2\[nH]c3ccccc3n2Cc2ccc(Cl)cc2)cc1 66157506 LVJUNJNVHKIBBX-UHFFFAOYSA-N 386.842 4.284 30 1 GIEF Cc1cc([C@@H](C#N)c2c(Cl)cnn(Cc3cccc4ccccc34)c2=O)on1 73311743 OITIAVOTLKKNJJ-QGZVFWFLSA-N 390.830 4.050 30 1 GIEF N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@@H](c2cccs2)C(F)(F)F)CC1 82065758 KLKVHHZVAHWFBY-HOCLYGCPSA-N 399.482 4.452 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])c1Cl 587877740 TZNKISZJIYNXAH-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF N#Cc1cc(F)ccc1NC[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1 1772642569 HCOFJOLWZNVGLU-HDJSIYSDSA-N 389.438 4.002 30 1 GIEF CC(=O)OCC=C1CC[C@]2(C)[C@H](CC[C@]3(C)C(C)=CC(=O)C[C@H]32)[C@H]1OC(C)=O 2356524575 JUXKRJBALAXPRY-XNBWIAOKSA-N 388.504 4.159 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCO 2356552103 DAKZDANVMKUEPB-XXGRCNISSA-N 394.552 4.279 30 1 GIEF C=C1CCCC(C)(C)[C@H]1C[C@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356798255 PAVNSMWGUPTGRK-PMACEKPBSA-N 378.465 4.215 30 1 GIEF C=C(C)[C@H]1Cc2c(cc3oc(-c4ccc(OC)cc4)c(OC)c(=O)c3c2O)O1 14827699 VXTJIBRFWJWOHR-OAHLLOKOSA-N 380.396 4.062 30 1 GIEF biogenic O=C(NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OCc1ccc(F)cc1 68574917 ZCWVWWJQIDPVMM-UHFFFAOYSA-N 387.173 4.478 30 1 GIEF biogenic CN(Cc1cccnc1)/C(=N\O)c1ccnc(Oc2cccc3c2CCCC3)c1 72184963 VBWRLAPWAGACRY-RWEWTDSWSA-N 388.471 4.416 30 1 GIEF CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccccc1)C2 101152020 RESZDJROOFXNAI-KOUNCHBCSA-N 375.472 4.327 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O 238779995 LWIKHSRMXAERNW-UDUPLGDDSA-N 390.520 4.404 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1cc(C)n(CC(F)(F)F)c1C)O2 587382628 QQMHUIUOBMAEJF-IBGZPJMESA-N 391.393 4.332 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2cc(Cl)ncc12 587888649 LEBFGKQOALXQGJ-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CCSC1=C(C)[C@]2(NCCc3c2c(C(C)C)nn3C)c2ccccc2C1=O 962916633 CNFHYZRLCAEMDE-QFIPXVFZSA-N 381.545 4.156 30 1 GIEF CCCCCOc1cc(OC[C@H]2CO2)cc2oc3c(OC)cccc3c(=O)c12 1772638165 VXIZUNXLYIRHIG-HNNXBMFYSA-N 384.428 4.301 30 1 GIEF CCCCCCCC(=O)O[C@@H]1C=C2COC(=O)[C@]2(O)[C@@]2(C)CCCC(C)(C)[C@H]12 2356822367 FUVUCMYIQQWPPW-FUAMJQMHSA-N 392.536 4.319 30 1 GIEF CCc1cnc(N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C#N)s1 95898036 IQRVCTXELZIWDH-HBMCJLEFSA-N 393.487 4.368 30 1 GIEF C#CCOc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1Br 587375121 CFCYJMKZWIXGGH-GOSISDBHSA-N 386.245 4.058 30 1 GIEF CCCc1c(O)ccc2c1O[C@@H](c1ccc(C#Cc3cncnc3)cc1)CC2=O 587490914 PYBGFMMBFOQRTQ-HSZRJFAPSA-N 384.435 4.241 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)c(C#N)c2)N1 587719344 PSVYKQREGXRTQT-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF CC(=O)c1c[nH]c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888357 GVIABTXLALYOLO-UHFFFAOYSA-N 399.277 4.388 30 1 GIEF CC(=O)Sc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587896182 KKGWPQYWTBUZIG-UHFFFAOYSA-N 392.307 4.342 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CCC=C(C)[C@H](O)CC1 1857742599 YDCIWGCXNIKFHT-ZDFPQIBNSA-N 378.509 4.033 30 1 GIEF CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1 13587314 OSJGDHDLPZPNOB-UHFFFAOYSA-N 387.483 4.208 30 1 GIEF Cc1cc(C)c(Cn2cc(C(=O)C3=C(O)C(=O)OC3)c3cc(F)ccc32)c(C)c1 169312678 JKOXBUKCOZQEFT-UHFFFAOYSA-N 393.414 4.306 30 1 GIEF C=C(CC(=O)[C@H](C)CCC[C@@]1(CO)O[C@@H]1CC/C(C)=C/COC(C)=O)C(C)C 523042002 BDSYTHICQUIAEQ-SFUQINMWSA-N 394.552 4.384 30 1 GIEF biogenic C[C@]12CCC(=O)C=C1CC[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587604985 WNJLUJGAVHERHI-OIBXWCBGSA-N 376.408 4.182 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(F)c(C#N)c2)N1 587718217 MVLQFUKLRUKIFM-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)C(F)(F)F)c(OC)c1 587912849 PYIKYBOACUUULQ-UHFFFAOYSA-N 383.753 4.258 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C=O)sc(C=O)c1Br 587918764 ICDKORKLIWRKCM-UHFFFAOYSA-N 383.650 4.197 30 1 GIEF CC(C)c1nn(C)c2c1[C@@H](c1c(C(C)(C)C)[nH]c3ccc(C#N)cc13)NCC2 962910812 NDGVHBCIECZYRU-OAQYLSRUSA-N 375.520 4.429 30 1 GIEF CN(Cc1ccccn1)c1cc(C(F)(F)F)c(C#N)c2nc3ccccc3n12 1857613519 JIDLHGVNXZGOSP-UHFFFAOYSA-N 381.361 4.409 30 1 GIEF CCCCOC(=O)N1c2ccccc2NC(=O)[C@]1(C#CC1CC1)C(F)(F)F 14943951 FGFRCYMWXMAKFR-GOSISDBHSA-N 380.366 4.096 30 1 GIEF N#Cc1c(Cl)cccc1OC[C@H](O)CN1CCCC[C@@H]1Cc1ccccc1 28137714 ATKPXDWAWZQOBG-RTBURBONSA-N 384.907 4.049 30 1 GIEF CCCCCCCCSCCCCCCCCC(=O)NC[C@H](O)CO 44117814 DYHDOJMVRXYRGL-IBGZPJMESA-N 375.619 4.280 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccccc3-c3ccc(F)cc3)[C@H]2CO)n1 95871847 RTLOYVVYAODTKM-NJYVYQBISA-N 393.487 4.368 30 1 GIEF O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccc(-c2nccc(C(F)(F)F)n2)cc1 203391212 ABWQSANXEMWPFY-KZNAEPCWSA-N 399.372 4.165 30 1 GIEF C#CCCOc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595992 MMAKDPGPHSMUSH-URXFXBBRSA-N 386.403 4.497 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)ccc(C#N)c2F)N1 587723173 WJMDQMBPHVNNRY-QPFGOUBPSA-N 381.195 4.362 30 1 GIEF COc1cccc2c1C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 653858725 SVXQNAFUZDCNTM-YBFXNURJSA-N 391.467 4.001 30 1 GIEF C=CCc1cc(/C=C/C(=O)c2ccc(OCCCC(=O)O)cc2)c(OC)cc1O 1857559234 HYXHDVLRJHBMMY-FMIVXFBMSA-N 396.439 4.269 30 1 GIEF N#Cc1ccc(-c2cnc3cnc(-c4cnn(Cc5ccccc5)c4)cn23)cc1 1857604592 GXKJWWZILJBWIZ-UHFFFAOYSA-N 376.423 4.180 30 1 GIEF O=C1N(C[C@@H]2CO2)c2ccccc2C12CCN(CC1CCCCCCC1)CC2 28528252 SIVRWHNYRCMUQF-HXUWFJFHSA-N 382.548 4.126 30 1 GIEF C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2cc3c(cc2[nH]1)OCCCO3 586909803 IQHIVVGYIUVHBA-QHCPKHFHSA-N 398.503 4.374 30 1 GIEF C[C@H](C#N)c1cccc(-c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)c1 587187440 GZZQAHUJOXEXIJ-SNVBAGLBSA-N 379.363 4.150 30 1 GIEF C[C@@]1(c2cn3cccnc3n2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1 963195221 OMQGCGBLQUOIQN-URXFXBBRSA-N 379.467 4.116 30 1 GIEF CCOc1ccc([C@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 72139490 CBSJVFGJYWQGGT-JOCHJYFZSA-N 399.512 4.045 30 3 GIEF CO/C(=C\C(=O)c1ccc2c(c1)OCO2)c1ccc2c(c1OC)C=CC(C)(C)O2 13376258 RIWDDIWRBNUCBN-NDENLUEZSA-N 394.423 4.478 30 1 GIEF N#Cc1ccc(OCc2ccncc2)cc1O[C@@H](C(=O)O)c1ccccc1Cl 13558058 HBSPXMJDQGSZMV-HXUWFJFHSA-N 394.814 4.390 30 1 GIEF Cc1ncsc1CCOc1ccc2c(c1)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2 28951617 UPBNCWVOYKNECP-UHFFFAOYSA-N 399.479 4.301 30 1 GIEF Fc1cccc2c1CC[C@@H](Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 40917193 ILOHYGVRCSMWDG-XPAHJXNJSA-N 384.842 4.254 30 1 GIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(F)c3)cc1)C2=O 58468557 SQERUEJFIAADNC-XKZIYDEJSA-N 376.407 4.176 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C/[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 195498854 AJOILXIULYOGMB-QPIULIFUSA-N 387.520 4.127 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](F)C#N)N1 587716712 DTTBDFZYAQNANE-AFBMGJRZSA-N 377.232 4.228 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)nc(Cl)c1 587882249 QTWXCXLWMPZEKH-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF CC1(C)CNc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884712 RBYQPNSZEGJCQP-UHFFFAOYSA-N 387.310 4.407 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(=O)C=C(C)C)[C@H]1OC(C)=O 2356441574 XFGXVQDLQPBOBU-CNPQQYPESA-N 376.493 4.014 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568765 DNVLJXKROJQCKZ-OFNKIYASSA-N 387.391 4.149 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccccc2OCC#N)N1 587735066 UVDHOWUSXPMAKK-BLVKFPJESA-N 389.268 4.288 30 1 GIEF C=CC[C@@H]1CCCC[C@@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963141990 LLGMISPKZUUFDD-AFBRZQFHSA-N 392.521 4.351 30 1 GIEF C#CCN1C(=O)C[N@]2C(Cl)(Cl)[C@@]2(c2ccccc2)c2cc(Cl)ccc21 1857624034 DRVAPCONZJRVLU-KOSHJBKYSA-N 391.685 4.010 30 1 GIEF Cc1ncc2c(n1)CCC[C@@]21c2ccccc2CCN1[C@H](C#N)c1ccccc1 963198909 BCQZTDQOUPONAT-JWQCQUIFSA-N 380.495 4.488 30 1 GIEF C=CC(C)(C)OCc1c(O)c(C)cc2oc3ccc(OC)c(OC)c3c(=O)c12 2356345447 REPXYLYPEUTIIE-UHFFFAOYSA-N 384.428 4.459 30 1 GIEF CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Cl)ccc1C#N)c1ccccc1 29391967 NIECKCGTAOLGLB-STXHMFSFSA-N 381.863 4.386 30 1 GIEF 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]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 118934061 DAAHEUNMFJQIDX-BZEBCWSLSA-N 378.512 4.162 30 1 GIEF N#Cc1ccc([C@@H]2NC(=O)N(c3cccc(C(F)F)c3)C3=C2C(=O)CC3)cc1 224562644 ZLTYQDPIZMAUEV-IBGZPJMESA-N 379.366 4.384 30 1 GIEF FC(F)COc1cccc(-c2nc3cnc(C(F)(F)C(F)(F)F)cc3[nH]2)n1 587123531 KJNVEYCPXRQTDH-UHFFFAOYSA-N 394.250 4.318 30 1 GIEF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2N1 587127334 XFTQKZYMMHQYLD-XINAWCOVSA-N 393.266 4.290 30 1 GIEF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(C#N)c1 587736251 ZKXVDEUQQNLQRM-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1 2356289626 MUYCIHWCPCOYRE-UHFFFAOYSA-N 399.450 4.393 30 1 GIEF C=C1C[C@]23[C@@H]4C[C@@H]1C[C@@H]2[C@@]1(O)CCC[C@@]2(C)CN=C4[C@@]12C[C@H]3OC(=O)[C@H](C)CC 2356484770 HEZKEWFQOFUDBS-OJIHRCOZSA-N 397.559 4.313 30 1 GIEF CCN(CC)CCn1nc2c3ccccc3n(C)c3c(/N=C/N(C)C)ccc1c23 53006947 YECIDUNOEORODA-LFVJCYFKSA-N 390.535 4.244 30 1 GIEF CC(C)CN(C)c1ncc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)n1 82160096 BJRHAZMAROGXMS-UHFFFAOYSA-N 399.498 4.037 30 1 GIEF O=C1N/C(=N\c2nc(-c3ccccc3)cs2)S/C1=C\c1ccc([N+](=O)[O-])o1 98084962 VJZLGSHRONBGTJ-JYRVWZFOSA-N 398.425 4.203 30 1 GIEF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cccc(C#N)c3[nH]2)cc1 586949403 VXHJZOPXKWSTOA-UHFFFAOYSA-N 388.452 4.211 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccccc2OCC#N)N1 587736285 ZUBWRXPTWKTPTQ-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C#CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587792823 MYAPKZFBIUGYEB-RBZFPXEDSA-N 388.280 4.398 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)C2CC2)c1 587883058 URUOSXSJGVMRPE-UHFFFAOYSA-N 386.278 4.297 30 1 GIEF CCOC(=O)c1cc(C)nn1-c1cccc(C#Cc2cc(Cl)ccc2OC)c1 587905554 ZDXDZZZEKAGNPB-UHFFFAOYSA-N 394.858 4.419 30 1 GIEF CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@H](O)CCCCCCC)[C@H]1C2 2356683695 BZAWNFITIBUUFL-ISHFTEKXSA-N 388.504 4.015 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CCC[C@H](C)[C@H]2OC(C)=O 17198057 KSMMWIWWLQEPOL-OFHJXLIGSA-N 376.493 4.110 30 1 GIEF C=CCN1CCN([C@@H](c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1 22450891 PAIJMERJJOWHIB-DEOSSOPVSA-N 391.559 4.062 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 34801357 HHROUKGGPXNOOL-BUYGKUCFSA-N 388.552 4.219 30 1 GIEF N#Cc1cc(-c2ccnc(N)n2)ccc1OCc1ccc(F)cc1C(F)(F)F 95585534 NLTVRFDWPXDBOB-UHFFFAOYSA-N 388.324 4.334 30 1 GIEF N#CC[C@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556125 IVRDIVZWLSOSSQ-SIKLNZKXSA-N 393.345 4.441 30 1 GIEF CC(C)c1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587877217 YOXWDWMVFASOAP-UHFFFAOYSA-N 375.299 4.417 30 1 GIEF CC(C)Nc1nc(C#N)cnc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1 1857540786 QENDOAGTFPJVJN-GOSISDBHSA-N 389.425 4.374 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)[C@H](C)CCC[C@]2(C)O[C@@H]2C(=O)C(=C(C)C)CC1 2356550906 VLTIKKJYNDMBON-JAPHVTHTSA-N 378.509 4.321 30 1 GIEF C#Cc1c(OC)cc2c(c1C)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C 2356572067 NYQLNNYPSKJEBN-GHOMIUGCSA-N 380.528 4.191 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CC[C@H]2OC(C)=O 2356635903 OEGFAXMPAOHOCK-KAHCOFSNSA-N 376.493 4.254 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@@]2(C)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O 15061164 WREBBAFENCAPFB-SGHIDQCFSA-N 376.493 4.319 30 1 GIEF O=C(/C=C/c1ccc(CN2CCC[C@H](c3c[nH]c4ccccc34)C2)c(F)c1)NO 49087872 CDODDYUNBWYGOC-VMSUTVGLSA-N 393.462 4.205 30 1 GIEF C=CCc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CCSCC2)c(OC)c1 72182122 LGHPXXPFILRBMN-ATJXCDBQSA-N 399.516 4.104 30 1 GIEF N#Cc1cc(Cl)c2[nH]c([C@H](N)Cc3cccc(Br)c3)nc2c1 586983587 FGQHTWNAGOCWHX-CYBMUJFWSA-N 375.657 4.093 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc2c1N 587888585 ODFXVQKVTJWBAT-UHFFFAOYSA-N 398.293 4.143 30 1 GIEF COc1ccc(C(=O)/C(C#N)=N/Nc2cc(Cl)cc(Cl)c2)cc1OC 1857647215 SKUVCXDKVRMNKF-HYARGMPZSA-N 378.215 4.185 30 1 GIEF C=NC(C)(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(N=C)[C@@H]3CC[C@](C)(N=C)[C@@H](O)[C@H]32)O1 2356488379 KIDCZDGCDOAZDY-BSRULCJHSA-N 389.584 4.119 30 1 GIEF C=C1[C@H](O)C[C@@H]2[C@](C)(CCC[C@@]2(C)COC(C)=O)[C@H]1CC[C@@H](C)CC(=O)O 13330405 KIYMDNJCFGZGTR-WYNJWVBZSA-N 380.525 4.190 30 1 GIEF C=C(C)[C@H]1Cc2c(c(C)c(OC)c3c2OC[C@H](c2ccc(O)cc2OC)C3)O1 13437072 XFVPGPPVYZMJES-AUUYWEPGSA-N 382.456 4.316 30 1 GIEF biogenic CCOc1ccc(Nc2c(C)c(NCCCCCN)c(C#N)c3ccnn23)cc1 45244882 ZGYHTFQETABXAB-UHFFFAOYSA-N 392.507 4.198 30 1 GIEF CCCCCCCCCCCC[C@@H]1NC(=N)N[C@]2(CCCO2)[C@H]1C(=O)OC 73353754 HTSPYIJSTBNFAM-UEXGIBASSA-N 381.561 4.089 30 1 GIEF COc1ccc(N/C(=N\C(=S)NCc2cccnc2)c2ccccc2)cc1 84586779 JTRNZPMHLNFVHK-UHFFFAOYSA-N 376.485 4.024 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccc(CC#N)cn2)N1 587768394 CRGGWPLBPVAMCO-BLVKFPJESA-N 388.284 4.257 30 1 GIEF Cc1[nH]nc(-c2ccccc2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880188 GVKAFHDKEBFIAY-UHFFFAOYSA-N 398.293 4.402 30 1 GIEF CC1(C)CNc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21 587885066 XLMKNXHOZIABGO-UHFFFAOYSA-N 387.310 4.407 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(I)c1 587918076 ZMNAABYDANKGLJ-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF C[C@]1(c2ccc(OC[C@@H]3CO3)cc2)c2ccsc2CCN1Cc1ccco1 962711036 SNHVUOBEUQYSHV-KNQAVFIVSA-N 381.497 4.441 30 1 GIEF COc1ccc2c(c1O)CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 1857572858 ZYUSSMTVSUKLOL-GXDHUFHOSA-N 384.428 4.029 30 1 GIEF CCn1c2ccccc2c2cc(NS(=O)(=O)c3cccc(C#N)c3)ccc21 35064557 HGDNSOAPZJEIHW-UHFFFAOYSA-N 375.453 4.487 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2-c2cccc(F)c2)[C@H](CO)N1C(=O)C1CCCCC1 95666908 YFAJMOYVLWIEEW-VJBWXMMDSA-N 392.474 4.252 30 1 GIEF Cc1ccc(O[C@H]2[C@H](/C=C\C#Cc3ccc(C(C)(C)C)cc3)OC[C@H]2O)cc1 198014668 KGRHYZRZPIYURN-HSIXOAOISA-N 376.496 4.408 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(-c3nnn(-c4ccc(F)cc4)c3C3CC3)nc2c1 587168865 PRLMSSVKIQLHHC-UHFFFAOYSA-N 378.798 4.352 30 1 GIEF Cc1cc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)o1 587571674 RPNFLHGJHNMBHR-DENIHFKCSA-N 375.380 4.373 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(N(C)C)c(C#N)c2)N1 587756272 QRLMSAHOZCGTQW-WLRWDXFRSA-N 388.284 4.149 30 1 GIEF COc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2cn1 587886389 OPRBVBDEVBSUFY-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1noc([C@H]2CCCN2)n1 587901434 CEOMDZKLZHWPIM-LJQANCHMSA-N 393.874 4.147 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(OCCN2CCCCC2=O)c1 587905544 YWADBWZESSTUAU-UHFFFAOYSA-N 383.875 4.140 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@@H](NCCN)c2ccccc2)cc1 587906154 SGBFYWWFQJIXAK-DEOSSOPVSA-N 390.914 4.386 30 1 GIEF CN(C(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82219435 ZONRYVNJUBSXGF-UHFFFAOYSA-N 389.503 4.020 30 1 GIEF CCc1nc(N)nc(N)c1C#C[C@H](C)c1ccc(-c2ccc(F)cc2)cc1OC 169308645 LBMJWZBTYOBSNN-AWEZNQCLSA-N 390.462 4.173 30 1 GIEF CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C#N)cc(Cl)c3[nH]2)C(F)(F)C1 587132495 RCDUZXSNBPPDKC-SNVBAGLBSA-N 382.798 4.058 30 1 GIEF C[C@H](C#N)[C@@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587334333 DSIBWDMSDJJCIS-NZCIYTFRSA-N 388.398 4.340 30 1 GIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)cc1C 587878259 UQKIVSYCSABSEL-UHFFFAOYSA-N 392.282 4.029 30 1 GIEF N/C(=N/Cc1ccccc1)[C@H](N=Nc1ccccc1)C(=O)NCc1ccccc1 263591402 FAZOIBGUMUTFQO-NRFANRHFSA-N 385.471 4.013 30 3 GIEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)NC1CCCCC1 95896209 NGEJRVOWBBAFCN-VJBWXMMDSA-N 393.531 4.339 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4cccnc4Cl)[C@@H]3C[C@H]12 103202573 VTSWFAJYAHZUBP-GVBAFHOVSA-N 389.879 4.204 30 1 GIEF COc1ccc(C(=O)/C=C/c2cc(CN3CCCCC3)c(O)c(OC)c2)cc1 473092277 SEZLPFWMUKOPCI-IZZDOVSWSA-N 381.472 4.291 30 1 GIEF COc1ccc([C@]2(c3ccc(C#N)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428091 HIFXSPKDUBOYGK-BWKNWUBXSA-N 397.430 4.267 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(F)c2)N1 587736103 YTSRGIYPLVQWTR-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C=C2C(C)(C)C)N1 587824174 VAOZFGWEMWFEGF-WYRIXSBYSA-N 378.285 4.429 30 1 GIEF CCc1[nH]nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886128 DCKACOKWABPKAC-UHFFFAOYSA-N 386.282 4.143 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2c(Cl)nccc12 587888684 MIFDMUCHHTVCLR-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1cccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)nc12 587889446 KTKVKRDZHSBVDZ-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF Cc1nnc2n1-c1sc(C#Cc3ccncc3)c(Cc3ccccc3)c1COC2 1857588045 HVYLOKVISLKQDM-UHFFFAOYSA-N 398.491 4.053 30 1 GIEF O=C1/C(=C/c2ccc(O)cc2)Oc2cc3oc4cc(O)c(O)cc4c3c(O)c21 1857637185 KSQCDXBLCFPQBP-ZWSORDCHSA-N 376.320 4.025 30 1 GIEF CC(=O)O[C@@H]1[C@H](C(C)C)[C@H](OC(=O)C=C(C)C)CC(C)=CCC[C@@]2(C)O[C@H]12 2356397512 CSDVZHYNOKGRFJ-MSEOUXRUSA-N 378.509 4.356 30 1 GIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2ccccc2F)cc1 72185989 BMRSTZXWPZLSEV-UHFFFAOYSA-N 381.407 4.256 30 1 GIEF COc1ccccc1CN1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101280 SNVDJAMKPLRNQN-XNSYCPOSSA-N 395.506 4.174 30 1 GIEF CC/C=C1\C(=O)[C@]2(C(=O)c3ccccc3)C[C@H]3CC[C@](CCC)(C2=O)[C@@]13OC 195418288 VDSYKNKWFOBZEA-LBOAEGIJSA-N 380.484 4.329 30 1 GIEF O=C(O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090259 OFXUNSDUEQVCEE-UHFFFAOYSA-N 380.166 4.186 30 1 GIEF Cc1c(N)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587877233 ZIPORGJFJCQQFD-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF C=C(C[C@H](O)C(C)=CCC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@H]1COC(C)=O)C(C)C 2356399685 DGPJCQKLZRTTKI-MFKCLSPESA-N 394.552 4.334 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 2356704139 HYOYUGSZFZWZQC-MPOXXPTFSA-N 389.536 4.211 30 1 GIEF CC(=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccccc2)C2=C(C)C(=O)C[C@H](C(C)C)[C@H]21 2356785120 RNGPYUPQJNOIRD-HGBASVHRSA-N 380.484 4.398 30 1 GIEF N#Cc1ccc(Nc2nc(N)nc(Oc3c(Cl)cc(F)cc3Cl)n2)cc1 5933186 MJQHSKQGMFRLRG-UHFFFAOYSA-N 391.193 4.307 30 1 GIEF O=C(/C=C/c1cccc(O)c1)c1cccc(-n2cc(-c3ccccc3)[nH]c2=O)c1 58538052 PGIBHAZJSPMKRF-OUKQBFOZSA-N 382.419 4.434 30 1 GIEF Cc1cc(C#Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)ccc1[N+](=O)[O-] 587262138 NPYKKJVDGXBBFT-UHFFFAOYSA-N 396.275 4.228 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C#CC(=O)c1ccccc1)(c1ccccc1)O2 587404236 CSGVQPFJTNQJGS-RUZDIDTESA-N 381.431 4.324 30 1 GIEF Cc1cc(N(C)C)cc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877811 HJMCQQNRZFJNFH-UHFFFAOYSA-N 389.326 4.387 30 1 GIEF CCCOc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587885484 KLWUYSXMEOMXSV-UHFFFAOYSA-N 391.298 4.196 30 1 GIEF O=NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Cl 587889982 IVUBARKCTYPTCY-UHFFFAOYSA-N 396.661 4.019 30 1 GIEF C=C1CCCC(C)(C)[C@@H]1C[C@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356798256 PAVNSMWGUPTGRK-UXHICEINSA-N 378.465 4.215 30 1 GIEF C#C[C@H]1CN2CC[C@H]1C[C@H]2COC(=O)Nc1ccc(Oc2ccccc2)cc1 2356829202 IVVOIJSKJWWJTH-BJLQDIEVSA-N 376.456 4.371 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(C)[C@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@H]12 82051382 RNTVEMBMXUXGLJ-GYTQRYPISA-N 397.559 4.355 30 1 GIEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccc(F)cc1 103203432 XSFSQWUPMKCFPZ-PXLXIMEGSA-N 387.827 4.279 30 1 GIEF COc1cc([C@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)ccc1O 103207074 BEQJLLXSZRQBQZ-GOSISDBHSA-N 394.500 4.061 30 1 GIEF N#Cc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1 299824147 GCFIVUQAQNZDRN-UHFFFAOYSA-N 395.466 4.081 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735388 WDPUKCIOLORGTK-WLRWDXFRSA-N 389.268 4.266 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1CC(=O)O 587900317 KRJPWAUUFSCLOQ-UHFFFAOYSA-N 379.637 4.138 30 1 GIEF N#CCCN(Cc1coc(-c2ccc(C(F)(F)F)cc2)n1)C[C@H]1CCCO1 72184290 CEZOGCHEZICLFN-QGZVFWFLSA-N 379.382 4.255 30 1 GIEF CS[C@@H]1C(c2ccc(F)cc2)=NN(C(=O)Nc2ccc(C#N)cc2)C1(C)C 84687369 KRWPWLCZHSJGOJ-GOSISDBHSA-N 382.464 4.459 30 1 GIEF CN1C[C@@H]2[C@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 261095366 FFRHRLXRJVZSBS-GJOVVDJESA-N 386.580 4.158 30 1 GIEF COc1ccc2nc3cc(Cl)ccc3c(N/C(C)=N/CCCN(C)C)c2n1 299857287 FENUWGGVSSQCJE-UHFFFAOYSA-N 385.899 4.227 30 1 GIEF N#Cc1cc(-c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)ccc1N 587248617 CFMAKOISTKEJAU-UHFFFAOYSA-N 381.155 4.465 30 1 GIEF COc1cc2c3c(c1)O[C@@](c1cccc(C(F)(F)F)c1)([C@H](F)C#N)[C@@H](C2)C3=O 587419404 FXYJGCMOJXDZEX-ZSZQSSIHSA-N 391.320 4.219 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587796371 JYVRYVNLGFRJSJ-BVRBVLIYSA-N 384.289 4.093 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(N=c2[nH]c(C(=O)O)cs2)c1 587920687 LTRCGEUDCYOBAU-UHFFFAOYSA-N 384.844 4.069 30 1 GIEF N#CCCCCC[C@@]1(c2ccccc2F)N[C@H](C(=O)O)Cc2cc(F)ccc21 962896249 LRFBTYHEUHJRRD-RBBKRZOGSA-N 384.426 4.281 30 1 GIEF COc1ccccc1/N=C(\O)CN1C(=O)CN=C(c2ccccc2)c2ccccc21 4972142 LJTIEBDASXUYSW-UHFFFAOYSA-N 399.450 4.167 30 1 GIEF CCCOC(=O)[C@]12CC[C@@]3(C)C[C@H]4O[C@@]4(C)[C@H]4O[C@H]4[C@H]3[C@@H]1CC[C@@H]2C(C)C 95562143 SBAHYWDBNDLKOR-PFQOATRYSA-N 376.537 4.353 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)n1 95898016 BSLWMNUZKTYKPD-QHAWAJNXSA-N 393.487 4.368 30 1 GIEF CCO/C(O)=C1\C(C)=Nc2nc(-c3cccs3)nn2[C@H]1c1ccc(C#N)cc1 103541842 BNUSPWOGLDEVGF-PJCCXHTNSA-N 391.456 4.380 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1ccc(Br)o1)CC2=O 587458228 IAGARPBLULMHLU-SFHVURJKSA-N 390.233 4.475 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(F)ccc(C#N)c2F)N1 587719389 LEIAWAPVZYIMOC-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF CCc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886502 IRAPTPNBSQTHEO-UHFFFAOYSA-N 387.266 4.407 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C#N)ccc1I 587917175 CSLRXSWHUKRIOO-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@]13C/C(=N\O)[C@](OC(C)=O)(CC[C@@H]21)C3 36387875 VWFKUHYAMBBNFI-FMHVIJBGSA-N 391.508 4.088 30 1 GIEF O=C1C=CC(=O)[C@H]2[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(C2CCCCC2)[C@H]1c1ccccc1 40411862 VWCNCZQHJNNYEK-KHNLFYSVSA-N 389.495 4.035 30 1 GIEF COc1ccc2c(c1)CC/C(=C\C=C\c1cc(OC)c(OC)c(OC)c1)C2=O 169306987 YHDGYMHUEVQMBD-OWRQJNCQSA-N 380.440 4.490 30 1 GIEF CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587506099 NEZZMHAZKFRGNP-XMMPIXPASA-N 389.451 4.251 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@H]1[C@@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587517817 VUNURNMJHVKIFL-WMZHIEFXSA-N 396.487 4.192 30 1 GIEF C[C@@H]1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587885173 YEFLBKNULVPODE-CYBMUJFWSA-N 386.278 4.079 30 1 GIEF Cc1sc2c(c1C)CCN[C@@]2(CCC1OCCCO1)c1ccc(C#N)cc1 963014319 UUARBFFUSQJGLO-QFIPXVFZSA-N 382.529 4.169 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@]12C 2356435952 UTRJNVUJZHUXNP-PIPMEXSNSA-N 376.493 4.319 30 1 GIEF O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21 26150157 PSQOXAOZNHIMKR-UHFFFAOYSA-N 385.210 4.067 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccccc2)cc1 34493321 CJSVUASMASROSS-OVCLIPMQSA-N 379.437 4.089 30 1 GIEF in-vivo CCCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1 43365997 TZKZNBNYWQMHFP-DLBZAZTESA-N 376.501 4.016 30 1 GIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1[C@H](O)c1ccccc1Br 72114473 VAZWEQGUDFNXPD-GOSISDBHSA-N 395.260 4.245 30 1 GIEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2OCc2ccccc2F)cc1 72186372 PQCZLWADFZEYGD-UHFFFAOYSA-N 395.434 4.042 30 1 GIEF COc1ccc(C(=O)O/N=C(\Cn2ccnc2)c2ccc3ccccc3c2)cc1 84739531 IOMZPDVCPZJZMF-YYDJUVGSSA-N 385.423 4.306 30 1 GIEF Cc1ccc(/N=C/c2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)cc1 169687573 LESNSXDKPWHJOO-DHRITJCHSA-N 398.418 4.484 30 1 GIEF N#Cc1cc(-c2nc3c(Br)ccc(Br)c3[nH]2)ccc1O 587188621 RMGOVUFKMAIPDE-UHFFFAOYSA-N 393.038 4.332 30 1 GIEF N#Cc1c(N)sc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1Cl 587614037 QNDAWBZOZUFITB-SUMWQHHRSA-N 398.827 4.264 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(/C=N/Nc2ccccc2)N1 587750081 RJJHCVBFCHIACD-LLHLWDMHSA-N 376.273 4.436 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587773095 HZFBUVNVBFCLQT-JMERFSKESA-N 388.284 4.311 30 1 GIEF Cc1cccc2c1[C@@](CC#N)(C1CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963903536 ADSJTOBAINBVGY-VGOFRKELSA-N 384.476 4.151 30 1 GIEF N#Cc1cccc(NC(=O)Nc2cccc(-c3nccc(N4CCCC4)n3)c2)c1 1772657343 KTIXYZSCTZHDIX-UHFFFAOYSA-N 384.443 4.259 30 1 GIEF CCCCCCCCCCC[C@H](O)C=Cc1cc2c(nn1)C(=O)C(NC)=CC2=O 2356719757 HKRWFFVOAZIRBL-SFHVURJKSA-N 399.535 4.254 30 1 GIEF CC[C@@H](C)C=C(C)C=CC=CC(=O)C1=C(O)N(O)C[C-](c2ccc(O)cc2)C1=O 2356841557 NJXJHMMABKQPLW-OAHLLOKOSA-N 396.463 4.032 30 1 GIEF C1CN(C(=NC23CC4CC(CC(C4)C2)C3)NC23CC4CC(CC(C4)C2)C3)CCO1 27199345 CFQLSWSHYAOKLQ-UHFFFAOYSA-N 397.607 4.202 30 1 GIEF C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21C 33820853 PLLIKCPIJLUCPD-TWYCKBTRSA-N 386.532 4.382 30 1 GIEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)C1=O 587038223 FCDGHNOPPZCKNX-LLVKDONJSA-N 389.786 4.028 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cc(Cl)ccn2)N1 587697354 GCPDGRSQUATTOY-BTDLBPIBSA-N 394.675 4.328 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(OCC#N)c2)N1 587728507 ALLUGPJMKFKYID-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@H](C)CC4)cc1 28948950 HMQWIMKTUJPGNU-GFCCVEGCSA-N 397.525 4.196 30 1 GIEF CCC1=C(O)c2c(oc(-c3ccc4c(c3)OCCO4)cc2=O)C(CC)(CC)C1=O 102814831 UVDMOCUYDUIQEP-UHFFFAOYSA-N 396.439 4.398 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1cccc(C)c1)c1nccn1C 103191140 OJQRJDZRYSTYNR-IORNNMOFSA-N 376.460 4.239 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(OC)c1I 587917163 CKWQSKNUEAWZTC-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF C=CCn1c(C)cc([C@]2(CC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962636017 VNLJKTOLKPXAAO-VOIUYBSRSA-N 393.531 4.342 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@@](CC#N)(C34CC5CC(CC(C5)C3)C4)c3cccc1c32 963033794 UVWMEOLUQSEQGG-JZRZTHAMSA-N 375.516 4.065 30 1 GIEF CCn1cc(/C(O)=N/Cc2ccc(F)cc2)c2c3ccccc3n(C)c2c1=O 4788925 ISORVFOQAXVYOH-UHFFFAOYSA-N 377.419 4.157 30 1 GIEF O=c1[nH]cccc1[C@@](C#Cc1ccccc1)(OCc1ccccc1)C(F)(F)F 26845784 ZRORZOALIRLCHO-OAQYLSRUSA-N 383.369 4.401 30 1 GIEF CC1=C(C)C(=O)C([C@H](c2cccnc2)c2cccc(CCC(=O)O)c2)=C(C)C1=O 43871813 QPZRDAAPPWGBHG-QFIPXVFZSA-N 389.451 4.035 30 1 GIEF CC1CCN(/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)CC1 72182104 ILDYUJOVZLVJPC-MOHJPFBDSA-N 383.345 4.298 30 1 GIEF CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@H](C)[C@]2(C)CC[C@H](C)CC(=O)O 2356523599 XUAJWQKIERIVIK-VCSUUASASA-N 378.509 4.398 30 1 GIEF O=C([C@H]1O[C@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 5540345 WVPPKANAXCRNKN-OOQHGTGUSA-N 377.278 4.380 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)c4cccc(OC)c4)[C@@H]3C[C@H]12 103203046 HAYDLFCUSAEJCC-VVIZLYFNSA-N 384.472 4.165 30 1 GIEF 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]1[C@@H]1C[C@H]1[C@@]21CCC(=O)O1 253680457 DAAHEUNMFJQIDX-ODNYOBMBSA-N 378.512 4.162 30 1 GIEF N#Cc1ccccc1SCc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 586964654 IWWWXQWNCNXJSA-UHFFFAOYSA-N 389.234 4.398 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccccc1OC(F)(F)F)O2 587380778 AKGAVAHCRNPLAM-GOSISDBHSA-N 376.334 4.250 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1sccc1-n1cccc1)[C@@H](C2)C3=O 587452223 NFCGZMLIVZKZOZ-YCRPNKLZSA-N 376.437 4.104 30 1 GIEF CCOc1ccc([C@]2(C=O)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OCC 587527615 YDFQBJGXDGRSTI-XMMPIXPASA-N 394.467 4.422 30 1 GIEF O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(-c2ccccc2)cc1 1857756994 GPMAQEKTTQOXCB-UYRXBGFRSA-N 386.363 4.360 30 1 GIEF Cc1c(C)c2c(c(CC(=O)/C=C/c3ccc(O)c(O)c3)c1O)CCC(C)(C)O2 49807861 XDAOUNVEJUMLAH-FNORWQNLSA-N 382.456 4.349 30 1 GIEF Cc1ccc(CN/C(=N\O)c2ccc(Oc3c(F)c(F)cc(F)c3F)nc2)o1 72186321 FLBHPOTXMHIVIN-UHFFFAOYSA-N 395.312 4.257 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3cc(O)cc(-c4ccc5c(c4)OCO5)c3)[nH]c12 586915223 JCLLTFKIPVXJSQ-UHFFFAOYSA-N 390.786 4.251 30 1 GIEF Fc1c(F)c(F)c2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2c1F 587120104 RFPRNYHVZCRKEG-UHFFFAOYSA-N 392.278 4.262 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@H](C=O)c2ccc(F)cc2)N1 587731516 GXPHJBSNRBYFNW-TZOQJCELSA-N 380.232 4.285 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(F)cc12 587895914 LCVPBPXPKQBKGC-UHFFFAOYSA-N 387.241 4.391 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@]3(C(=O)C=C(C(C)(C)C)C=C3C(C)(C)C)c3cccc1c32 963036555 TXGABNYPQUFHCR-SGANQWHYSA-N 392.543 4.463 30 1 GIEF O/C(=N\c1cccc(C(F)(F)F)c1)Nc1ccc2nc(-c3ccncc3)nn2c1 82081931 WOZLVYYPYRBNLH-UHFFFAOYSA-N 398.348 4.468 30 1 GIEF CCCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O 85584226 WEUHBNPUJHPTSZ-FCHUYYIVSA-N 380.525 4.448 30 1 GIEF biogenic COc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1 100713268 XYYNRLJSWDCFCR-UHFFFAOYSA-N 399.493 4.394 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@@H]1C(=O)Nc2ccc(Cl)cc21 169724591 IZXORWGCHMBXDT-SUDXLECVSA-N 377.916 4.024 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1 587883083 VTKLHBACGWNKOT-UHFFFAOYSA-N 397.099 4.466 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCC(F)F)c1 587891966 IYTMYYKOOGRAGC-UHFFFAOYSA-N 398.236 4.348 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(N)CC3)c2O)c1 1857628875 UDKGXRVDNQWLRH-UHFFFAOYSA-N 378.516 4.145 30 1 GIEF Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)cc3)c2)cc1 28564594 ZSMBKKLWWRPLBX-NTEUORMPSA-N 393.464 4.398 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C(C)(C)C)cc1 103199217 TUNYHJNYSJSZFN-NSRYLYFRSA-N 382.504 4.358 30 1 GIEF C#CCCOc1ccccc1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598373 UIXOIIMBRBQFCD-URXFXBBRSA-N 386.403 4.497 30 1 GIEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@H](C)Oc1ccc(C#N)cc1 587870173 BFODWYAZUJJWFI-AWEZNQCLSA-N 379.391 4.067 30 1 GIEF Cc1nc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2nc1C 587888689 MKIVDXYNPJKSNJ-UHFFFAOYSA-N 398.293 4.264 30 1 GIEF CC1(C)CNc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21 587889348 XNFIFIFWQMGWET-UHFFFAOYSA-N 387.310 4.407 30 1 GIEF CC(F)(F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587890965 HDMPECZQSLSWIP-UHFFFAOYSA-N 383.225 4.211 30 1 GIEF CC(C)=CC[C@](C)(OC(=O)C=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356349381 DNCHUVZUHCGZTR-QFIPXVFZSA-N 384.428 4.028 30 1 GIEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)C=N[C@@H]6[C@H]2[C@H]1[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]3[C@@]46CCC5 2356787590 VHNBBQRITVSNFR-FMAQEGAQSA-N 395.543 4.087 30 1 GIEF CCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584423 PJHFOPCCHLVEMN-BDTNDASRSA-N 396.524 4.031 30 1 GIEF biogenic COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ccc(C#N)cc4)nc1)[C@@H](C2)C3=O 587435118 CUBOUVQKAVFJPZ-MBSDFSHPSA-N 384.391 4.243 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3O[C@@H](CC#N)C[C@H]32)N1 587735728 XLPWULHBARNPMI-SVNLGCGTSA-N 393.300 4.189 30 1 GIEF O=Cc1ccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1 587886120 CQMRMYXBMOYEDD-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF C=CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C)N2C)cc1OC 962623907 CPDQEHOCSLHOCT-WNSKOXEYSA-N 383.488 4.243 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@H](CC)CCCC)[C@]4(CO4)[C@@H]3C[C@H]12 1857650824 MRSIKQPUOPUMRM-KGZRZTDMSA-N 390.520 4.192 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1 2356448414 CJMOMVNHRUTOJX-ZAMGYDSWSA-N 380.440 4.043 30 1 GIEF CC(=O)OCC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)CC3 2356578528 VGHJOPSBAYWMSB-JSXJTULDSA-N 388.504 4.015 30 1 GIEF Cc1ccc(S(=O)(=O)/N=C(\O)Nc2cc(F)c(Cl)c(Cl)c2)cc1 26478788 KFHGMDYZYUWSAJ-UHFFFAOYSA-N 377.224 4.156 30 1 GIEF C#CCCCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC 49032406 USVGREWCZIOHPR-WYMLVPIESA-N 393.439 4.228 30 1 GIEF CCCCCCCCCCCCCCC(=O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584217 WEUHBNPUJHPTSZ-FGZHOGPDSA-N 380.525 4.448 30 1 GIEF biogenic,in-vitro COc1ccc([C@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)cc1 103207089 GASKXQXSVIXQRI-HXUWFJFHSA-N 378.501 4.356 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 194819760 MLKZRKSYSJALJV-PMTCYDLWSA-N 378.512 4.472 30 1 GIEF 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]1[C@H]1C[C@H]1[C@@]21CCC(=O)O1 253680464 DAAHEUNMFJQIDX-RYCHJGJLSA-N 378.512 4.162 30 1 GIEF C[C@@]1(c2ccc(F)c(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587559685 YXNDZGUOVNEXDP-KNQAVFIVSA-N 375.355 4.280 30 1 GIEF COc1cc(OC)cc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1 587623180 NDGPXDJMQBUXFN-UHFFFAOYSA-N 397.232 4.363 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(N)=S)c(C(F)(F)F)c1 587913775 GXTZQHOOOJMMAS-UHFFFAOYSA-N 384.810 4.423 30 1 GIEF COc1cccc([C@H]2OC(=O)N[C@@H]2c2cncc(C#CC3CC(F)(F)C3)c2)c1 1772577509 KFHZJUPVWXPPQA-RTBURBONSA-N 384.382 4.009 30 1 GIEF O=S(=O)(/N=C(\O)c1ccc(Cl)cc1Cl)c1ccc(F)c(Cl)c1 28457598 DGHDMQLWTPPVOS-UHFFFAOYSA-N 382.627 4.479 30 1 GIEF CCCc1sc2nc(SCC#N)n(-c3ccc(OC)cc3)c(=O)c2c1C 28948934 ORYUMEPSKKCWSS-UHFFFAOYSA-N 385.514 4.332 30 1 GIEF COc1cc2c(cc1OC)/C(=N/N=c1/[nH]c(-c3ccc(C)cc3)cs1)CC2 84759548 UHBLZXCMUWOUTH-HAVVHWLPSA-N 379.485 4.320 30 1 GIEF CO/N=C(/c1nnco1)c1ccccc1COc1cc(Cl)ccc1Cl 103183965 WLVAJKFJCTYIDW-CJLVFECKSA-N 378.215 4.354 30 1 GIEF COc1cc(OC)cc([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1 587501908 CUKWDGAMTFINNM-QHCPKHFHSA-N 377.440 4.357 30 1 GIEF Cc1cc(C)cc([C@@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587816295 WBEDJPAIXWXBAA-BFUOFWGJSA-N 376.269 4.182 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2scnc2c1 587897995 ARJZMOMNAUVJJA-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF CC(C)(C)c1cc(C(=O)NOCCCCCC(=O)NO)cc(C(C)(C)C)c1 1911581929 PCYKSKSJYJIDFL-UHFFFAOYSA-N 378.513 4.009 30 1 GIEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1O 13802127 ZXUGLXFKGASHTI-KRWDZBQOSA-N 384.907 4.417 30 1 GIEF O=C(NC1CC1)/C(=C\Nc1ccc(Cl)cc1)C(=O)c1ccccc1Cl 28701967 OIYPVGAAAPRMOJ-WJDWOHSUSA-N 375.255 4.451 30 1 GIEF NCCCC/C(=N/C(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 169685551 NMLVAPSCVXROFT-ULJHMMPZSA-N 395.484 4.386 30 1 GIEF N#C[C@H](F)[C@@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587335061 ZMQOMWURUNPZLX-CUWPLCDZSA-N 381.334 4.240 30 1 GIEF N#C[C@H](F)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554346 HXZFFHKCTCMOOI-IPJJNNNSSA-N 375.355 4.111 30 1 GIEF N#C[C@@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95896213 NGEJRVOWBBAFCN-DNVJHFABSA-N 393.531 4.339 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4[C@@H](C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714139 LNMAECPRKKFQNM-ADOINBOHSA-N 384.564 4.149 30 1 GIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(Cl)cc1 299865815 UPJBIFVQDVRZDS-UHFFFAOYSA-N 393.834 4.071 30 1 GIEF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C#N 587569509 GFQVGHWXJZGOHD-REWPJTCUSA-N 386.407 4.033 30 1 GIEF COc1cc(C#N)ccc1[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587735376 WCYIUNMPENMZJI-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF COc1cccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587811845 XLURBRKBXMPIMP-UTLVKMTRSA-N 392.268 4.155 30 1 GIEF CCC[C@H](C)/C(O)=C1/C(=O)[C@H](Cc2ccccc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c1ccccc1)=CC2=O)c1ccc(F)cc1 26267957 YAVGJSSSBKISPN-DEOSSOPVSA-N 393.458 4.264 30 1 GIEF CC(C)CN(C)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(C#N)cc1 82159505 PWSNPNSHNSATPK-UHFFFAOYSA-N 399.498 4.355 30 1 GIEF N#C[C@@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95896050 NNSFSMGRSGXBAN-XDQPBUEKSA-N 386.495 4.226 30 1 GIEF C/N=c1\c(N/C(O)=N/c2ccccc2C(F)(F)F)c(O)oc2ccccc12 103632483 GHSLUZZSMQXSOS-HMAPJEAMSA-N 377.322 4.345 30 1 GIEF Cc1cc([C@]2(C=O)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1F 587329247 DJOWVSGMFDHLSD-GGAORHGYSA-N 394.373 4.432 30 1 GIEF COc1ccc2c(c1OC)[C@]1(c3ccccc3SC[C@@H]1C#N)N(C)[C@@H](C)C2 962630643 NQRLOJQZVWOGLM-DDVAMESESA-N 380.513 4.069 30 1 GIEF C=C1[C@@H](CCC(C)=CCO)[C@@]2(C)CCC[C@@](C)(C(=O)OC)[C@H]2C[C@H]1OC(C)=O 2356688970 TYAGAGGQBBYQMU-DKQPQCJKSA-N 392.536 4.199 30 1 GIEF Brc1ccc(NCc2ccc3cc2OCC#C/C=C\C#CCO3)cc1 28901238 APENECNMEPGVAN-UPHRSURJSA-N 394.268 4.395 30 1 GIEF CC/C=C/C=C1\C(=O)C(Br)=C[C@@]1(O)CCCCCCCC(=O)OC 38231678 BMYACUWYPPBOFQ-LGXAZQOASA-N 399.325 4.375 30 1 GIEF CCn1ccc2cc(/C(=N/OC(C)=O)c3cc(OC)c(OC)c(OC)c3)ccc21 40937546 AFFITFSHWMQATP-LNVKXUELSA-N 396.443 4.003 30 1 GIEF C[C@H](C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1 45189338 OGPLDBLMSHXXAO-AWEZNQCLSA-N 380.455 4.225 30 1 GIEF O=C(OC/C=C/c1ccccc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 84632231 WOQBITXZHLTMDA-ZTHZAGMDSA-N 389.407 4.424 30 1 GIEF CCCC[C@@]1(O)CCCN(C(=O)c2ccc(C#Cc3ccc(OC)cc3)cc2)C1 169305415 YHEIJTMOCCIKQN-RUZDIDTESA-N 391.511 4.252 30 1 GIEF COC(=O)/C=C(/CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 238770532 PHJRUQKEJPSVIY-KLNJWIMSSA-N 390.520 4.407 30 1 GIEF N#Cc1cccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c12 586985569 OQZXDACLTFXTRG-SFHVURJKSA-N 381.277 4.382 30 1 GIEF N#Cc1cc(O)cc(-c2nc3c(Br)ccc(Br)c3[nH]2)c1 587189062 XEARSIYUKMPSEK-UHFFFAOYSA-N 393.038 4.332 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1OCC#N 587900604 OYQHEOUYIPSIJK-UHFFFAOYSA-N 376.637 4.413 30 1 GIEF O=C1C(F)=C(F)C2(C(F)=C1F)c1cccc(F)c1CCN2[C@H]1CCSC1 962697022 AZXJXDIOWIFJBA-VIFPVBQESA-N 387.373 4.269 30 1 GIEF CC(=NNC(N)=S)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356733554 GAYVUWZJMHOLMM-FHOBHBODSA-N 391.625 4.215 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(C)cc2OC)c1 72100822 GBLKLNZWGIXJFM-UHFFFAOYSA-N 393.443 4.125 30 1 GIEF CC(=O)Nc1ccc2c(c1)[C@H](NC(=S)Nc1cccc(C#N)c1)CC(C)(C)O2 72175293 IOJBNAGLOUCDFJ-GOSISDBHSA-N 394.500 4.105 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1cccnc1Oc1ccc(F)cc1 72181851 WAVHWPJBIPYUDF-UHFFFAOYSA-N 381.407 4.337 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2cccnc2s1 587899216 XFJRMRHFKBSQIE-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](NCCN)c2ccccc2)cc1 587906155 SGBFYWWFQJIXAK-XMMPIXPASA-N 390.914 4.386 30 1 GIEF COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)cc1O 587913992 RQROEYLXLQKSHA-UHFFFAOYSA-N 384.737 4.259 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3ccc(I)cc3[nH]2)cc1 587965578 NHYXDHQGIVWLPG-HJWRWDBZSA-N 388.208 4.372 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@]21C=CN(CC#N)c2ccc(Cl)cc21 963258128 NNCDVOLOKZDOBG-FQEVSTJZSA-N 386.282 4.249 30 1 GIEF C/C(COc1ccccc1)=N\N[C@@H]1S[C@H](C(C)C)C(=O)N1c1ccccc1 1857620176 CQXXSUOIWVGPIZ-XCNOWTEJSA-N 383.517 4.119 30 1 GIEF N#CC1(C#N)[C@@H](c2ccccc2)C=C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 1652587 YXRGKTJRPQYRIH-WOJBJXKFSA-N 379.379 4.099 30 1 GIEF CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN)cc1 20101781 ZLJWJERIIUQWIX-LJQANCHMSA-N 398.890 4.000 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 26403809 XOISNQGKACZMII-GXESYUSNSA-N 386.580 4.016 30 1 GIEF COc1cc(C(=O)/C(Cl)=C/c2ccc(N(C)C)cc2)cc(OC)c1OC 29571477 MXISEVVVBSNPPK-YBEGLDIGSA-N 375.852 4.241 30 1 GIEF CCC[C@H]1S/C(=N/N=C\c2ccc(OC)cc2)N(Cc2ccccc2)C1=O 33928530 WTXYTRDODISRJZ-BZDNUPTCSA-N 381.501 4.329 30 1 GIEF O=C(OCC#CCNc1nnc(-c2cccc3ccccc23)o1)c1cccs1 36380724 DJSIGLPERWIWQR-UHFFFAOYSA-N 389.436 4.224 30 1 GIEF Clc1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2cncn2)cc1Cl 38171242 BPWIOZWMWXNMGX-PJWCADQQSA-N 389.242 4.140 30 1 GIEF C/C(=N\OC(C)C)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 58520393 GGNYHAMVCYUACV-WYMPLXKRSA-N 375.375 4.076 30 1 GIEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3ccc(Cl)cc3c2)n1 204937380 BQTQRHCOELZPLQ-XIKOKIGWSA-N 394.866 4.182 30 1 GIEF N#Cc1cc2nc(C3(O)CCC(C(F)(F)F)CC3)[nH]c2cc1C(F)(F)F 587126570 LICHJYGMMRQJPM-UHFFFAOYSA-N 377.288 4.393 30 1 GIEF Cc1cccc(C)c1[C@@]1(C=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587813134 BGCFWZWWVIOKLD-BFUOFWGJSA-N 376.269 4.182 30 1 GIEF CNCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881055 KMAMOBWVUSPNTM-UHFFFAOYSA-N 395.717 4.077 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1NCCC2 587886254 MZVRARODYNZWQU-UHFFFAOYSA-N 387.310 4.370 30 1 GIEF O=Cc1ccc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2n1 587888126 CUIXZWQWJHMWIL-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(NC(=O)NCC(F)(F)F)c1 587912139 BMBMDSSNPOXSIV-UHFFFAOYSA-N 382.769 4.432 30 1 GIEF COC(=O)CCCOc1ccc(C#Cc2cc(Cl)ccc2OC)cc1F 587916652 QLJPBQAEJJKQTM-UHFFFAOYSA-N 376.811 4.220 30 1 GIEF C=CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C)N2C)cc1OC 962623902 CPDQEHOCSLHOCT-IQMFZBJNSA-N 383.488 4.243 30 1 GIEF N#CC[C@@]1(c2cc(F)ccc2Cl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962731451 SCHOOISBIUCUTD-SJLPKXTDSA-N 396.771 4.282 30 1 GIEF CC[C@@H]1CN(Cc2ccccc2)c2cc(-c3cnc(C#N)nc3)ccc2N1C(C)=O 1857754545 TYWRPKLDQKJTAQ-OAQYLSRUSA-N 397.482 4.167 30 1 GIEF CCCCCCCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCNCC1 38146053 VDSSBOCEFCWZQA-HXUWFJFHSA-N 385.552 4.026 30 3 GIEF CCN(CC)CN1C(=O)/C(=N\c2nc3ccc(C)cc3s2)c2ccccc21 45349324 DMGKOWXHRSVGDV-NMWGTECJSA-N 378.501 4.371 30 1 GIEF COc1cccc(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(C#N)cc3)cc2)c1 100108918 BJLUEZLHFPNGIB-OOSCYNTBSA-N 395.506 4.174 30 1 GIEF COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Cl)cc1 103543750 XDDGEQXBCRHCCI-FBKQIBBUSA-N 375.852 4.338 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCCC2=O 587889039 URGVTDVXTWLOKK-UHFFFAOYSA-N 386.278 4.223 30 1 GIEF COc1cc2c(cc1OC)[C@@](c1ccccc1C#N)(C1CCC1)N(C)[C@H](C)C2 962625511 NMXTUJBKTLZOBC-GYCJOSAFSA-N 376.500 4.496 30 1 GIEF COC1=C[C@@]2(c3ccccc3C1=O)c1cccc(F)c1CCN2[C@@H]1CCSC1 962716931 UFYUKRXVLNHXTN-CMJOXMDJSA-N 395.499 4.160 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@@](CC#N)(c3ccc(Cl)cc3Cl)c3cccc1c32 963025696 MLOYMWVZILSCSN-ODXCJYRJSA-N 386.282 4.204 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCOc1ccc([N+](=O)[O-])cc1 1857569126 ZEKSDKMIWAFQQH-TWGBQZSLSA-N 389.492 4.106 30 1 GIEF C=CCCC(=O)Nc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857577464 CCYRVPNZOMOQED-UHFFFAOYSA-N 378.428 4.474 30 1 GIEF C=C1[C@H](O)CC[C@@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC 2356429160 MNVUZMNFPKHROO-ICFIKUDFSA-N 392.536 4.197 30 1 GIEF C=C(C)[C@H]1Cc2c(ccc(C(=O)[C@@H]3CCOc4cc(OC)c(OC)cc43)c2O)O1 14688429 PNGWMVLNWUQYJN-FZKQIMNGSA-N 396.439 4.038 30 1 GIEF biogenic N#Cc1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68573595 RWRONOHNVBCIOC-UHFFFAOYSA-N 379.182 4.105 30 1 GIEF biogenic COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(N(C)C)cc1 71340332 VNDZCPSXPJWAOV-RMKNXTFCSA-N 376.250 4.125 30 1 GIEF CC1(C)CC(=O)C(/C=N\CC2CCN(C(=S)Nc3ccccc3)CC2)=C(O)C1 84521245 UUTFBXJGDBMGGP-HAHDFKILSA-N 399.560 4.367 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@H](C)C=NOC[C@@H](O)COCc1ccco1 299814132 BGSGDWJKMVQQEV-CBQOVEMMSA-N 389.492 4.037 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@@H]3CS[C@@H](Cc4ccccc4)N3)nc2c1 587040337 HDDZMJWFLVNPQE-HOTGVXAUSA-N 399.317 4.143 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(C#N)c(F)c2)N1 587725253 OEMJFUTUMAEVTP-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2occ(O)c2cc1F 587895043 AWUQWASEHBMWAM-UHFFFAOYSA-N 392.213 4.295 30 1 GIEF Cn1c(C#N)ccc1-c1ccc2c(c1)C(c1ccco1)(c1ccco1)OCC(=O)N2 40937612 IBAKVWWTMBODDP-UHFFFAOYSA-N 399.406 4.010 30 1 GIEF C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)[C@@H]1c1ccc2ccccc2c1 49088021 UYPDZQNNXWANAE-QFIPXVFZSA-N 391.467 4.367 30 1 GIEF N#CCCN(Cc1coc(-c2ccc(OC(F)(F)F)cc2)n1)C[C@@H]1CCCO1 72186221 KUBPYZXOPQGABK-KRWDZBQOSA-N 395.381 4.135 30 1 GIEF COc1cccc(-n2c(N/N=C(\C)c3ccccc3)nc3ccccc3c2=O)c1 103296774 JGTLDKZFDWQZIH-PCLIKHOPSA-N 384.439 4.230 30 1 GIEF CCC(Nc1ccc(OC)c(OC)c1)=C1C(=O)CC(c2ccccc2)CC1=O 169343851 KIWLOPKYBCPDDE-UHFFFAOYSA-N 379.456 4.496 30 1 GIEF CC(=O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 255255379 OPFVUKGFDOGFHA-WQULKZAJSA-N 386.532 4.044 30 1 GIEF C/C(C(=O)c1cn(Cc2ccc(F)cc2)cc1-c1ccccc1)=C(/O)C(=O)O 299863701 POVDXPVBOYSAGD-STZFKDTASA-N 379.387 4.442 30 1 GIEF C=CCN1C(=O)S[C@H](Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)C1=O 587037947 AZPFSBVJRWETOF-QGZVFWFLSA-N 379.441 4.148 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2cccc(I)c2[nH]1 587191563 RQWSEAWLMDDLIQ-JTQLQIEISA-N 389.196 4.179 30 1 GIEF C[C@H](C#N)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573178 YFEDQYDYXXGRGP-ODMCQALKSA-N 387.391 4.386 30 1 GIEF CC1=C[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)C(C(C)C)=CC1=O 587819442 HYQNDOBHHANAAS-CWTRNNRKSA-N 378.285 4.429 30 1 GIEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878969 ZVLASKCUYXIQGR-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF COc1ccccc1-c1cc(-c2ccc(Br)cc2)[nH]c(=O)c1C#N 13920307 LRAXYOPVSGACSD-UHFFFAOYSA-N 381.229 4.352 30 1 GIEF C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c3c2OC)O1 15257320 HTXILQWAWXIRPW-MRXNPFEDSA-N 378.380 4.077 30 1 GIEF biogenic O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CCCCCC1 72181965 YWDQTUUPKHNVAP-MOHJPFBDSA-N 383.345 4.442 30 1 GIEF N#Cc1ccc(-c2cc3c(o2)C(=O)Nc2ccc(C4CCNCC4)cc2C3)cc1 96270552 KZYAIFYHLSZDDZ-UHFFFAOYSA-N 383.451 4.442 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccccc4OC)[C@@H]3C[C@H]12 103203034 VHKPUROPLTVANG-LKGSNFOHSA-N 384.472 4.165 30 1 GIEF COc1ccc2cc(C(=O)/C=C/C=C/c3ccc(OC)c(OC)c3)c(=O)oc2c1 299828139 LNIJVWFMIRFNER-YDFGWWAZSA-N 392.407 4.271 30 1 GIEF COc1ccc(C=O)c2cc(-c3nc4c(Br)cc(C#N)cc4[nH]3)oc12 586902949 DAJIUAAOGMLOJO-UHFFFAOYSA-N 396.200 4.431 30 1 GIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] 587876796 NRTJRXQYWHJAGI-UHFFFAOYSA-N 391.254 4.229 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]cc(Cl)c2c1 587888127 GPNFVBBDAUSWBL-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF CC(C)Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1 587897803 VNGJPEVUOZCWOU-UHFFFAOYSA-N 381.328 4.359 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@@]1(C)Oc2oc3ccccc3c(=O)c2C[C@@H]1O 2356625293 HFSYZZHJCCXGHB-NHCICSSKSA-N 398.499 4.291 30 1 GIEF CC(=O)c1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 68573610 HWEGXFXWEXBAKL-UHFFFAOYSA-N 396.209 4.436 30 1 GIEF biogenic C#CCCCCOc1ccc2cc(C(=O)c3ccc(OC)cc3)c(=O)oc2c1 103270394 CNLMPWJAUKSVMA-UHFFFAOYSA-N 376.408 4.215 30 1 GIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 218607258 INNKXTTUDYRAES-YRNVUSSQSA-N 383.400 4.419 30 1 GIEF CC(C)[C@H](OCc1ccccc1)[C@@H](C)C=NOC[C@@H](O)COCc1ccco1 299814137 BGSGDWJKMVQQEV-VCOUNFBDSA-N 389.492 4.037 30 1 GIEF C=CCc1cc2c(c3c1O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H]3C)OCO2 2356336833 NURXSAWWSQDCDU-CWTRNNRKSA-N 384.428 4.407 30 1 GIEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356585143 FFYDLCAMURRTDH-HUWWSPCLSA-N 379.544 4.202 30 1 GIEF COc1cc([C@H]2C3=C(N=C(C)[C@H]2C#N)c2ccccc2C3=O)cc(OC)c1OC 38199264 VVZAJUJVVXRCFX-VQIMIIECSA-N 388.423 4.018 30 1 GIEF Cc1ccc(NC(=O)c2ccc(N/N=C\c3cccc(O)c3)c([N+](=O)[O-])c2)cc1 38204425 TZWNJNJPPPAUGQ-XKZIYDEJSA-N 390.399 4.307 30 1 GIEF C(=N/Nc1nc2ccccc2nc1Cc1ccccc1)\c1ccc2c(c1)OCO2 64540239 AOLHWLZMHOOROV-ZVHZXABRSA-N 382.423 4.395 30 1 GIEF COc1ccc(C[S@@](=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1 220076300 PEZKOYRTGGBCQM-MUUNZHRXSA-N 390.464 4.127 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2OCC#N)N1 587732085 KQCQKBKGHVKHGS-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2)cc1 587886354 NUDJDLLUAXGIRM-UHFFFAOYSA-N 387.310 4.304 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1NC(=O)CNCc1ccco1 587902412 FFMKROKDFOPNAZ-UHFFFAOYSA-N 394.858 4.070 30 1 GIEF C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 36350287 FNCHMGDHRYLUEU-OZQBPADRSA-N 389.543 4.051 30 1 GIEF Cc1nc2ccccc2c(=O)n1/N=C/c1ccc(Oc2ccc3c(c2)OCO3)cc1 71316974 DGGOIOKUZCDHLU-ZMOGYAJESA-N 399.406 4.108 30 1 GIEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@H](N(C)C)C2)cc(C(C)C)c1 72181685 GEKFXFJAKZLVJG-NWIBBQCFSA-N 396.535 4.386 30 1 GIEF COc1ccc(/C=C/C(=O)C2=C(O)N(C)[C@@]3(C)C[C@@H]2c2ccccc2O3)cc1 100454003 GORKTOLRTJOLIC-DEAJLANZSA-N 377.440 4.275 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3CC3(F)F)cc2)cc1 113411806 NYIYRBUGULPMQC-IERDGZPVSA-N 383.438 4.188 30 1 GIEF CCOc1ccc([C@@]2(C#N)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587730634 HBONLNCTYOVAHT-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=N/Nc2ccccc2)N1 587750077 RJJHCVBFCHIACD-DJVNDNNNSA-N 376.273 4.436 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-n2cccc2)c1 587882088 KXMYOGYYQZBEPI-UHFFFAOYSA-N 383.278 4.495 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncc(Br)c(C)c1[N+](=O)[O-] 587910774 RPCCLBJXIQDJTJ-UHFFFAOYSA-N 381.613 4.123 30 1 GIEF CCN(CC)S(=O)(=O)c1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1 587918468 SQKRULWFEBBSLX-UHFFFAOYSA-N 391.920 4.087 30 1 GIEF CCOC(=O)c1c(NC2=CC(=O)C(=O)c3ccccc32)sc2c1CCCC2 1857634859 ZIEWMVWBHIKGJH-UHFFFAOYSA-N 381.453 4.022 30 1 GIEF COc1c([C@H](CC=C(C)C)OC(=O)C=C(C)C)cc(O)c2c1C(=O)C=CC2=O 14618202 JALQZGOUHSRIIE-SFHVURJKSA-N 384.428 4.243 30 1 GIEF biogenic C#CCN1[C@@H](Cc2ccccc2)C(=O)O[C@@H](Cc2ccccc2)[C@H]1/C=C/C1CC1 95798342 IPKFESPIKZAWCG-BHWQCOLDSA-N 385.507 4.036 30 1 GIEF N#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1F 587554789 FJUFGUNGRYRKAR-DYESRHJHSA-N 379.318 4.245 30 1 GIEF CC(=O)O[C@H]1[C@@H]2O[C@@]2(C)CCC=C(C)C[C@@H](OC(=O)C=C(C)C)[C@H]1C(C)C 2356397510 CSDVZHYNOKGRFJ-IWTFSIHTSA-N 378.509 4.356 30 1 GIEF Cc1ccc(O[C@H]2[C@H](O)CO[C@@H]2/C=C/C#Cc2ccc(C(C)(C)C)cc2)cc1 7992597 KGRHYZRZPIYURN-ZWOIMCEGSA-N 376.496 4.408 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26399814 OJXBUKBKWQOFGZ-GSGMYTQPSA-N 386.580 4.160 30 1 GIEF CCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O 137997971 RZDCKQARKXMIQI-QGZVFWFLSA-N 396.461 4.091 30 1 GIEF CC1=C2NC[C@@H]3[C@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 299804785 WKVCWVDKNDNMPA-VRKAHTAXSA-N 386.580 4.206 30 1 GIEF CCOc1cc(/C=C/c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1OC(F)F 587129540 DPOJEMYSAWQWFR-GQCTYLIASA-N 380.354 4.477 30 1 GIEF Cc1ccc(F)c(NC(=O)Nc2ccc(C#Cc3ccc4nccn4n3)cc2)c1 1772649936 MGBLHNSXWYGJQI-UHFFFAOYSA-N 385.402 4.221 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@@H]1CCCN(Cc3ccccc3)C1)C2 1772656577 JTWMJAQZMMQEBY-PQFHHTBUSA-N 377.484 4.281 30 1 GIEF COc1cc(Nc2cc(-c3ccc(C#N)cc3)ccn2)ccc1N1CCOCC1 95597979 NIPBOAVGKUKGLT-UHFFFAOYSA-N 386.455 4.209 30 1 GIEF COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1O 101052004 KKRGUNRECRGJNW-VUSYVUDMSA-N 382.412 4.156 30 1 GIEF COC(=O)[C@@H]1C(=O)C=C(NCCCCc2ccccc2)C[C@H]1c1ccccc1 101634219 QLARXXXTUCUSPQ-GMAHTHKFSA-N 377.484 4.029 30 1 GIEF Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(C#N)c4)c3C2)c(C#N)c1 148407008 GTPJJQXRIXBAFQ-UHFFFAOYSA-N 394.482 4.012 30 1 GIEF CCOC(=O)[C@@H](C#N)[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505303 LTHZHFRDSVBRHH-HYBUGGRVSA-N 389.451 4.129 30 1 GIEF C=C1CC([C@]2(C3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C1 587613548 YMKQGQRWDOANLF-QPPBQGQZSA-N 392.451 4.485 30 1 GIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587881220 QINQNHMEZJXMJA-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF C=CCC(=O)NCCc1c(Cc2cccc(OC)c2)oc2ccc(OC)cc12 13474363 VBBQAIUYGLLDDE-UHFFFAOYSA-N 379.456 4.276 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27204760 FNCHMGDHRYLUEU-XEOYUCRESA-N 389.543 4.051 30 1 GIEF CCn1c(-c2ccc(NS(=O)(=O)C(C)C)cc2)c(C#N)c2cc(OC)ccc21 96908680 JNPLRCVARJJGAY-UHFFFAOYSA-N 397.500 4.359 30 1 GIEF COc1cccc2c1c(C(=O)/C=C(\O)C(=O)O)cn2Cc1cc(C)cc(C)c1 299833253 KIGQEPSBAHCQOR-GRSHGNNSSA-N 379.412 4.024 30 1 GIEF N#Cc1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587002550 WITJJMVYSORYTE-SNAWJCMRSA-N 382.217 4.139 30 1 GIEF COc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2cn1 587888205 JNXPRODOAZQOCD-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF Cn1cccc1CN1CCc2sccc2[C@]1(CC#N)c1ccc(Cl)cn1 962377585 XAHSUCKYNZPWFK-HXUWFJFHSA-N 382.920 4.351 30 1 GIEF CCCCCCCCCCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3 1857638801 WSPCNBULOYNLKA-UHFFFAOYSA-N 398.551 4.012 30 1 GIEF N#CCCCSc1nnnn1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1 8682155 JUCAOLXIGSOHHA-UHFFFAOYSA-N 381.305 4.096 30 1 GIEF CC1=C[C@H]2[C@@H](CC(Oc3ccccc3)=C[C@H]3C(=C(C)C)C(=O)C[C@@H](C)[C@@]32O)C1=O 69482510 OXZPRGOGHWIUHS-YZSDQEEOSA-N 392.495 4.407 30 1 GIEF biogenic,in-vitro C#CC(=O)N(Cc1ccccc1Cl)[C@H](C(=O)NC1CCCC1)c1ccccc1 71296377 GKCXHHLJOZQQLB-QFIPXVFZSA-N 394.902 4.102 30 1 GIEF N#Cc1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccc(F)cc43)cc2)cc1 473108554 NHLFGTCMHPAYBE-UHFFFAOYSA-N 399.385 4.414 30 1 GIEF N#Cc1ccc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170149 KAJRJBCQHCOLNX-UHFFFAOYSA-N 398.444 4.103 30 1 GIEF N#CC(F)(F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587891335 YVURXNFEECJTGI-UHFFFAOYSA-N 393.220 4.319 30 1 GIEF COC(=O)c1cc(CC#Cc2cc(Cl)ccc2OC)ccc1Br 587898206 GGGWQGNGONRPBN-UHFFFAOYSA-N 393.664 4.492 30 1 GIEF C=CCC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccc(OC)cc3)cc2[nH]1 587954229 JQQNEEKGNHZLFI-UHFFFAOYSA-N 385.489 4.226 30 1 GIEF CCCN1[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c2ccccc2C[C@H]1C 963224351 DSRYOPXCDWQSQR-VGSWGCGISA-N 392.352 4.127 30 1 GIEF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@@H]1C(=O)C1=C(O)C(=Cc2ccc(O)cc2)NC1=O 2356348117 ZTPRGNSDYJYDLV-NFFAPHIWSA-N 393.483 4.119 30 1 GIEF COc1ccc([C@H]2CC(=O)N(c3cccc(C#N)c3)C2)cc1OC1CCCC1 38896123 JUEZWZGYCGRSBU-SFHVURJKSA-N 376.456 4.409 30 1 GIEF CC(C)O/N=C/c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl 58523546 ARQNIYXLRXGXKS-LSFURLLWSA-N 395.793 4.339 30 1 GIEF C=C(C(=O)OCC)[C@@H](OCCC(=O)OCC)c1c(Cl)cccc1Cl 299831377 JDQPIQFLBWNTAU-MRXNPFEDSA-N 375.248 4.124 30 1 GIEF COC(=O)c1ccc(Oc2ccc3nc(-c4ccc(N)c(C#N)c4)[nH]c3c2)cc1 587249985 QPVMZEFNNHVQTD-UHFFFAOYSA-N 384.395 4.263 30 1 GIEF N#C[C@@H]1c2ccccc2C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587331623 BGOJTUDDRRRMOV-BKULYWANSA-N 385.394 4.492 30 1 GIEF CCc1cc2c(cc1-c1cnn[nH]1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 653794517 QKYONSSKLFQUAK-UHFFFAOYSA-N 381.439 4.257 30 1 GIEF C=CC(C)(C)C1=Nc2ccc(CC=C(C)C)cc2C1=Cc1[nH]c(=O)c(=O)[nH]c1O 2356331749 OZIZTTZINGFAIO-UHFFFAOYSA-N 391.471 4.116 30 1 GIEF N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(F)cc4)CC3)c2c1 13582505 FAKUMASWBXILCF-UHFFFAOYSA-N 376.479 4.324 30 1 GIEF CC[C@@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 59588274 AFCSUOXCXZGHKG-MCMMXHMISA-N 386.444 4.108 30 1 GIEF biogenic,in-vitro COc1cc(/C=N\Nc2cc(C)nc3c(OC)cccc23)cc(OC)c1OC 64600072 KMRHUZUPFOZHJB-UUYOSTAYSA-N 381.432 4.024 30 1 GIEF O=C(Nc1c(F)c(F)c(F)c(F)c1F)C(Cl)(C(F)(F)F)C(F)(F)F 68574768 ORUITRNVFFXVHZ-UHFFFAOYSA-N 395.555 4.423 30 1 GIEF biogenic C=CCN(C)c1nc(NCc2ccccc2F)nc(Oc2ccc(OC)cc2)n1 82066346 KWHXJTIKEIEHFX-UHFFFAOYSA-N 395.438 4.046 30 1 GIEF Cc1cc(N2CC[C@@H](N3CCC[C@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1 118859002 CEWAIICUIUECEM-XMSQKQJNSA-N 388.515 4.182 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2C(=O)O)cc1 1857600142 RUIUGFSGYGOJLY-BUHFOSPRSA-N 393.402 4.126 30 1 GIEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C=Cc3ccccc3)[C@H]21 2356422703 SLXJZNZUAGREQY-WSXFYLCASA-N 384.516 4.366 30 1 GIEF CC(=O)Nc1cnc(Nc2ccc(C#N)cc2)nc1Oc1c(C)cc(C#N)cc1C 26294898 KCCUCWCDLCVQBS-UHFFFAOYSA-N 398.426 4.331 30 1 GIEF CCC#CCCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)O)ccc1OC 49033008 ZPCRPFYPKMCBMS-WYMLVPIESA-N 393.439 4.228 30 1 GIEF C=CCN(C(=O)[C@]12C=CC(=O)[C@H](C1)C(=C)C2)c1ccc(Br)cc1F 53229236 NGDNBMOXJJJXJS-KUHUBIRLSA-N 390.252 4.199 30 1 GIEF Cc1cc(N2CC[C@@H](N3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(C#N)cc1 96929253 CEWAIICUIUECEM-PGRDOPGGSA-N 388.515 4.182 30 1 GIEF C[C@H]1Cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2C1=O 587888072 HLMLSVPJUCIWGI-ZDUSSCGKSA-N 386.278 4.079 30 1 GIEF COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1Br 587901331 ZNPGCZDCTHMGIC-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C#N)c1 587917564 MORLNAWTUHWGHU-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF CCCCN(CC)c1cc(C)nc2c1NC(=O)CN2c1ccc(C#N)cc1C 14975074 WRICDWRVYZJBJC-UHFFFAOYSA-N 377.492 4.287 30 1 GIEF C=CCOc1ccc2nc3c([N+](=O)[O-])ccc4c3c([nH]n4CCCN(C)C)c2c1 27548647 AGEBYBNJQHTEFD-UHFFFAOYSA-N 393.447 4.096 30 1 GIEF CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=S)CC[C@]4(C)[C@H]3CC[C@]12C 45338193 UQSPAOWRWUOFLV-NHLIFCIZSA-N 387.593 4.344 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@H]12 473240683 DWWVNUGFQAVYBZ-CXLHLXOLSA-N 379.544 4.201 30 1 GIEF CCCCCCCCc1c(CC(=O)N[C@H]2CCOC2=O)[nH]c2cccc(F)c12 587634699 BINKTYFGSDIOPP-SFHVURJKSA-N 388.483 4.184 30 1 GIEF COc1ccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808947 OXBGFSCSVWPMPK-UTLVKMTRSA-N 392.268 4.155 30 1 GIEF Cc1nc(OC(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881001 DUEBZDIAPSFPNB-UHFFFAOYSA-N 391.298 4.194 30 1 GIEF CC(=O)CCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587884548 MJNMTSGRXPBJLN-UHFFFAOYSA-N 388.294 4.225 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC[C@@H](O)CO 2356626296 RQBXWYHQAREDEF-QHHCOUFXSA-N 378.553 4.408 30 1 GIEF COc1ccccc1[C@@H](Oc1cc(OCc2ccsc2)ccc1C#N)C(=O)O 13558017 KLGOTHVVBCZAAC-HXUWFJFHSA-N 395.436 4.412 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C/C/C=C(/C)CC[C@@H]2OC(C)=O 238785812 LWIKHSRMXAERNW-CNIORVCCSA-N 390.520 4.404 30 1 GIEF CC1=C[C@]2(C)C(=CC1=O)[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 253638114 MLKZRKSYSJALJV-ZXCBJEJRSA-N 378.512 4.472 30 1 GIEF COc1cc2c3c(c1)O[C@@H](c1cn(CCC#N)nc1-c1cccs1)[C@@H](C2)C3=O 587451319 NEHAKESXKOSUFZ-LHSJRXKWSA-N 391.452 4.023 30 1 GIEF N#CC[C@@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555621 HGJDQICXUCKGRI-UGKGYDQZSA-N 393.345 4.441 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc(OCc2ccccc2)nc1N(C)C 587903123 KPLCFBDFWCSLPX-UHFFFAOYSA-N 393.874 4.183 30 1 GIEF CC(C)c1nn(C)c2c1[C@@]1(NCC2)/C(=C\c2ccccc2)C(=O)c2ccccc21 962904133 BXJRFODMIIYYSD-GCNVJJAOSA-N 383.495 4.213 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H]1O[C@@]1(C)CCC=C(C)CC[C@@H]2OC(C)=O 2356635904 OEGFAXMPAOHOCK-PAPPXSOASA-N 376.493 4.254 30 1 GIEF CCCCOc1cc2nc(-c3cnc(C#N)s3)[nH]c2cc1Br 587022271 WSAKAGMZETZVQU-UHFFFAOYSA-N 377.267 4.499 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCC3=CC(=O)CC[C@]32C)N1 587831700 XNUWCADRKMZSKC-CXWAGAITSA-N 378.285 4.407 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1F 587917532 LYWQEFMWMLNWDM-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF N#CCNC(=O)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772586488 UOXYMVBOAAWTCO-PKNBQFBNSA-N 394.438 4.125 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CO)CCC[C@]2(C)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356423319 UZGXOBYFYSABQL-KRXUUXHPSA-N 378.509 4.112 30 1 GIEF COc1cc(C2=CC(=O)c3c(O)cc(C)cc3C2=O)c(O)c2cc(C)cc(O)c12 14558297 DJPTWHUSEQOBCL-UHFFFAOYSA-N 390.391 4.045 30 1 GIEF biogenic Cc1cc(C)nc(Sc2cc(C(=O)Nc3cccc(C#N)c3)c(N)cc2F)n1 45353842 OCXIRHZYCXZHBH-UHFFFAOYSA-N 393.447 4.090 30 1 GIEF Cc1[nH]nc2c1[C@@H](c1ccc(Br)cn1)C1=C(CC(C)(C)CC1=O)N2 95872414 YVAIERSDHKNTBM-MRXNPFEDSA-N 387.281 4.076 30 1 GIEF COc1ccccc1CN1[C@@H]2CNC[C@H]1[C@@H]2c1ccc(-c2cccc(C#N)c2)cc1 100109141 DZFUMUWZXBFXFA-XNSYCPOSSA-N 395.506 4.174 30 1 GIEF C=C1[C@H](NC)CC[C@]23C[C@]24CC[C@@]2(C)[C@H]([C@@H](C)NC)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 255200896 BSNZFQANPMIOIU-CURVUXRESA-N 386.624 4.122 30 1 GIEF CSc1nc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587845572 NLOIEAPNRQRGRX-ABKXIKBNSA-N 392.297 4.200 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2cc(Cl)ccc12 587890489 JGMFSULDHIXSKU-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COC(=O)C[C@]1(c2ccco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963183025 AKHJLKYXLYISNY-ZJSXRUAMSA-N 386.451 4.209 30 1 GIEF CC[C@H](C)C=C(C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 2356628781 FBVTWLBYMYCVOT-KPWVOAKYSA-N 384.428 4.153 30 1 GIEF COc1cc2ccn(-c3ccc(C#N)c(NC4CCC(O)CC4)c3)c2cc1OC 169703590 QOUIOFMMWNZNST-UHFFFAOYSA-N 391.471 4.235 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@H]34)[C@H]12 238762975 LGCPEYXXNIOSTF-DEGDFXLGSA-N 376.493 4.210 30 1 GIEF N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)ccc3Cl)nc1-2 299869842 VLEVFULKMRPGCI-UHFFFAOYSA-N 379.276 4.122 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040339 HDDZMJWFLVNPQE-HZPDHXFCSA-N 399.317 4.143 30 1 GIEF Cc1cc([C@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F 587717502 LCFLBMYPBSNTAV-ZMZPIMSZSA-N 380.232 4.012 30 1 GIEF CC[C@@H](N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879734 HEAALTDWHBQXHU-LJQANCHMSA-N 375.299 4.114 30 1 GIEF Cc1c(F)c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893116 LYNGKDFBPKYYAF-UHFFFAOYSA-N 386.200 4.430 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(OC)c1Br 587900256 JSAOSGQTTLGZDQ-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF C#Cc1ccccc1[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194784 RENJMVUKDUBTSJ-PKOBYXMFSA-N 393.792 4.203 30 1 GIEF COCOc1ccc(Br)cc1C(=O)C=Cc1ccc2c(c1)OCO2 1857622911 DPGCKPBIEILNPD-UHFFFAOYSA-N 391.217 4.057 30 1 GIEF CC1=C[C@@H]2[C@H](CC(Oc3ccccc3)=C[C@@H]3C(=C(C)C)C(=O)C[C@H](C)[C@]32O)C1=O 2356330127 OXZPRGOGHWIUHS-BAHJYWLZSA-N 392.495 4.407 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)O)cc5C[C@]4(C)[C@H]3CC[C@@]21C 27425462 CRSWDONUEPIGLJ-RFAJLIJZSA-N 382.500 4.300 30 1 GIEF CCCCOC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575398 CGSFDPJUSOBKQT-LURJTMIESA-N 386.157 4.365 30 1 GIEF biogenic CNc1cc(C)cc(CCc2cc(C#N)cc(CCc3cc(C)cc(N)n3)c2)n1 222071288 BRINXWNTHLFLSM-UHFFFAOYSA-N 385.515 4.159 30 1 GIEF in-vitro C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706351 PQJRYFHOTZDYSH-KWKYVRJSSA-N 391.067 4.146 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@H](C=O)c2ccc(F)cc2)N1 587733373 LHUZLBFNDVYYTP-RHXQLXPWSA-N 380.232 4.285 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734650 SGAMGZOAHRKQNG-WLRWDXFRSA-N 389.268 4.266 30 1 GIEF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587787395 VHYWAVZSTQBNKK-KGLIPLIRSA-N 396.244 4.141 30 1 GIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@@]1(C)OC(C)=O 2356385331 XUOCIHJSRFXHHV-PFVFOGIHSA-N 378.509 4.382 30 1 GIEF CCCCNC(=O)Oc1ccc2c(c1Br)c1c(n2C)/C(=N\C)CC1 27716083 YAGWRKXZJCAONM-NDENLUEZSA-N 392.297 4.194 30 1 GIEF Cc1cc(C)cc(CN/C(=N\O)c2cccnc2OCc2ccccc2F)c1 72185188 RULFUFZJCJKFKO-UHFFFAOYSA-N 379.435 4.342 30 1 GIEF FC(F)(F)c1cc2nc(-c3c(C(F)(F)F)n[nH]c3C(F)(F)F)[nH]c2cn1 587120836 WXKHLCREEXFOPW-UHFFFAOYSA-N 389.181 4.404 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccoc1Br 587890853 XDKXFDJRTZYRPG-UHFFFAOYSA-N 387.060 4.059 30 1 GIEF CC(=O)c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587894050 QGHBSIRLBHQMIQ-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@H](c2ccccn2)NC(=O)N1C 1772577854 PYTOLLYUCGLMBI-IBGZPJMESA-N 387.468 4.204 30 1 GIEF N#Cc1ccc(=Nc2cc3nc(-c4cccc(C(F)(F)F)c4)[nH]c3cn2)[nH]c1 1857639387 BHLHEDBPQYMCTD-UHFFFAOYSA-N 380.333 4.076 30 1 GIEF CCCCCCCCCCC[C@@H](O)C=Cc1cc2c(nn1)C(=O)C(NC)=CC2=O 2356719756 HKRWFFVOAZIRBL-GOSISDBHSA-N 399.535 4.254 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587819173 HAXNFJYFABOQNA-NSPYISDASA-N 378.285 4.429 30 1 GIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1 587894082 SARVOCMLCSWGCY-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF CON[C@@H](c1ccccc1)c1cncc(C#Cc2cc(Cl)ccc2OC)c1 587907711 FXTCGKVIMBBXCQ-QFIPXVFZSA-N 378.859 4.384 30 1 GIEF CCCCCC/C=C1/C[C@@](CO)(COC(=O)c2c(C)cc(C)cc2C)OC1=O 44418296 HYKHXWSUSMDGMG-FBROQIRXSA-N 388.504 4.343 30 1 GIEF Cc1cc(F)ccc1NC(=O)C(Br)(C(F)(F)F)C(F)(F)F 68574718 SIHGSHRJPNOGSU-UHFFFAOYSA-N 382.073 4.331 30 1 GIEF biogenic CCN/C(=N\[S@@](=O)c1sc2ccc(Cl)cc2c1C)N1C[C@H](CC)C=N1 72122871 CNUPCQMDXYIUDQ-XELLLNAOSA-N 396.969 4.179 30 1 GIEF COCCN(/C(=N\O)c1ccc(C)nc1Oc1cccc2cnccc12)C(C)C 72181549 AREIVYSPWPGTRV-DAFNUICNSA-N 394.475 4.223 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@]23CC[C@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 100777067 GBAYHCBQSSWKTG-BLONLQRCSA-N 390.520 4.073 30 1 GIEF endogenous,in-man N#Cc1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587155498 ZPTVHWQAQHZSCH-UHFFFAOYSA-N 392.415 4.041 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](C#N)C(=O)OC(C)(C)C)nc1 587907804 GJIBIZIZDZWVQX-KRWDZBQOSA-N 382.847 4.092 30 1 GIEF CC(=O)O[C@@]1(C)[C@H]2CC(=C(C)C)C(=O)C[C@]2(C)CC[C@H]1OC(=O)CC=C(C)O 2356551396 DUYFFLWLBXAJRY-MXNKGDRCSA-N 392.492 4.188 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)CC(C)=CC)[C@H]1OC(C)=O 2356579960 JCDDNOHNIWUXMU-USHQGDOFSA-N 390.520 4.404 30 1 GIEF O=C(CCCCC#Cc1ccccc1[N+](=O)[O-])c1ncc(-c2ccccn2)o1 14979980 HZYMDVLCTZGKOY-UHFFFAOYSA-N 375.384 4.440 30 1 GIEF CCOc1ccc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)cc1OC 103291151 BKLYUXCELDKSNE-YPKPFQOOSA-N 384.428 4.210 30 1 GIEF O=C[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587496064 GVDOVFBFVIMKJB-FQEVSTJZSA-N 385.257 4.388 30 1 GIEF CCc1[nH]nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12 587886061 ZQBRBYJRBHFSPD-UHFFFAOYSA-N 386.282 4.143 30 1 GIEF CCCCCCC[C@@]1(c2ccccn2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963491432 NQUBVXRFBHOSOC-WMZHIEFXSA-N 382.504 4.299 30 1 GIEF C/C(=N\NC(=N)N)c1sc(-c2ccc(N3CCCCCCC3)cc2)nc1C 1857582453 USJMGYSUPVEHBO-BUVRLJJBSA-N 384.553 4.096 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 1857626482 OQZOTIXASJTXOV-UGKGYDQZSA-N 376.493 4.279 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@H]2C=C(C(C)(C)OC)CC1 2356840664 MTEVTPWNCPZCDS-JZZBYWGLSA-N 378.509 4.106 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)N3Cc4ccccc4C3)ccn2)cc1 72184948 APNVTIWVOJRCKA-GYHWCHFESA-N 375.428 4.424 30 1 GIEF COc1cc(C(=O)/C=C\Nc2ccc(OC(F)(F)F)cc2)cc(OC)c1OC 84672566 WJCKFWKMYWHABY-HJWRWDBZSA-N 397.349 4.420 30 1 GIEF CC1=C2CN(C(=O)OCC(C)C)CC[C@@H]2C2=C(C(=O)c3ccccc3C2=O)[C@@H]1C 102978892 QFENZYCUJSYIED-CVEARBPZSA-N 393.483 4.443 30 1 GIEF CC[C@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N[C@@H]1c1ccccc1 169300338 CMIRZOSWWZPOEV-DTDSPCHHSA-N 392.528 4.064 30 1 GIEF COC1CCC2(CC1)Cc1ccc(C#CC(C)(C)C)cc1[C@]21N=C(C)C(N)=N1 169708541 POIRYFHGYWLALK-PBSMCPNCSA-N 377.532 4.200 30 1 GIEF COC(=O)c1cc(Br)c2[nH]c(-c3cccc([C@@H](C)C#N)c3)nc2c1 587186940 AYTWDDSRGAVMTF-JTQLQIEISA-N 384.233 4.406 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773096 HZFBUVNVBFCLQT-QUJCMNEKSA-N 388.284 4.311 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2ccncc2c1 587876725 KMZKFZRWWYAPNN-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF Cc1ccc(-c2cc(C(F)(F)F)n(Cc3ccc(C(=O)NO)cc3)n2)cc1 1857756345 CMDHJYUFAKFOCL-UHFFFAOYSA-N 375.350 4.045 30 1 GIEF CCOP(=O)(Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O)OCC 27992223 JEFOBQNISJYHFT-YBFXNURJSA-N 379.349 4.320 30 1 GIEF C[C@@H](C#N)Cc1ccc(-c2cnc(N)c3cc(-c4ccnc(N)n4)ccc23)cc1 45189340 OGPLDBLMSHXXAO-CQSZACIVSA-N 380.455 4.225 30 1 GIEF CCCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95586922 MNZOPXDGYDHISA-MHZLTWQESA-N 392.517 4.466 30 1 GIEF C/N=c1/scc(CS/C(=N\C2CCCCC2)NC2CCCCC2)n1C 101174816 KLLMZMYFAATCQU-FMQUCBEESA-N 380.627 4.461 30 1 GIEF C[C@@]1(c2ccc(CC#N)s2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587612999 MBZNRTIMCWNXLP-RXVVDRJESA-N 377.421 4.397 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2F)N1 587729015 UOAOCJAISCQRNE-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF Cc1ccc(F)c([N+](=O)[O-])c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587892688 XPEOEJSKXTXLNB-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF CC(=O)[C@@H]1C[C@H](OC(=O)C=Cc2ccccc2)C2=C(C)C(=O)C[C@@H](C(C)C)[C@H]21 2356785123 RNGPYUPQJNOIRD-RSKVWTTASA-N 380.484 4.398 30 1 GIEF CC[C@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 13915779 FBVTWLBYMYCVOT-XRIWHTSZSA-N 384.428 4.153 30 1 GIEF in-vitro O=C1/C(=C/c2cn(Cc3cccc(O)c3)c3ccccc23)Oc2cc(O)cc(O)c21 169344595 VOOCIHMHVUKUBC-AFPJDJCSSA-N 399.402 4.423 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@@H]21 222376404 DWWVNUGFQAVYBZ-VJUMFLBISA-N 379.544 4.201 30 1 GIEF O=C(/C=C/c1cccc(Br)n1)/C=C/c1cccc(Br)n1 473125034 XYJNVWQMQDBZGE-FIFLTTCUSA-N 394.066 4.297 30 1 GIEF C=CCc1cccc2nc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)[nH]c12 586955864 XVBKULPOCJDSDK-UHFFFAOYSA-N 395.528 4.168 30 1 GIEF N#Cc1cc2c(nc1S)CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530293 BVYJSLVHMDIEDN-JOCHJYFZSA-N 376.481 4.318 30 1 GIEF N#Cc1cc(Cl)ccc1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl 587874674 FKTPQLMMDBZJFQ-UHFFFAOYSA-N 391.685 4.423 30 1 GIEF Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587891967 IZTLENKOAJMDIZ-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF Cc1nnc2n1-c1sc(C#Cc3ccccn3)c(Cc3ccccc3)c1COC2 1857563444 OKLPQVLPKIVMPK-UHFFFAOYSA-N 398.491 4.053 30 1 GIEF COC(=O)CCC(=O)C1=CC=C2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356496555 XKVKXGBAWKDMBY-KFRKSDGWSA-N 386.532 4.369 30 1 GIEF COC1=CC(=O)/C(=C2\C(c3csc(C)n3)=C(C)NN2c2ccccc2C)C=C1 103917827 QQCOFILUFIJLPM-OQKWZONESA-N 391.496 4.439 30 3 GIEF C=C1[C@@H](O)CC[C@H]2[C@@]1(C)C[C@@H](OC(C)=O)[C@@H](C)[C@]2(C)CC/C(C)=C/C(=O)OC 238769953 MNVUZMNFPKHROO-ZRZSYHNPSA-N 392.536 4.197 30 1 GIEF COc1ccc([C@]2(c3ccc(C#N)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1 587387639 VPRGNQWXPSZEJH-XMMPIXPASA-N 384.435 4.367 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1cccc(Br)c1)CC2=O 587456660 ACHHLZMOOGSHMW-IBGZPJMESA-N 389.245 4.167 30 1 GIEF Cc1cc([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)o1 587731247 HZVZJYLRNNXLGE-MLCYQJTMSA-N 377.257 4.490 30 1 GIEF COc1ccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587807567 KSSMUCVYEJMSBI-KOXAJKMWSA-N 392.268 4.155 30 1 GIEF CCCCCCCCOC(=O)[C@@]1(CCC(=O)O)NCCc2c1sc(C)c2C 963015299 WUQXAAYMQGIZCM-NRFANRHFSA-N 395.565 4.474 30 1 GIEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@@H]2CC(=O)CC(C)C 2356355707 HUOCHTMOTHZYSC-RBUPPLRMSA-N 390.520 4.095 30 1 GIEF CC(=CC[C@@]1(O)Oc2cccc(C)c2C1=O)CCC=C(C)C(=O)C=CC(C)(C)O 2356604793 GVTHSGZHUOJHBB-XMMPIXPASA-N 398.499 4.218 30 1 GIEF CC[C@](C)(O)C#Cc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1 588026 PTXLIQGTDWMAAF-FQEVSTJZSA-N 383.883 4.317 30 1 GIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cccc(OC)c2)cc1 40891840 UDZBQPCKDIDYCR-IZZDOVSWSA-N 386.245 4.438 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](N)C3)c2O)c1 1857751074 QPFSNJVZJMIZNA-FQEVSTJZSA-N 378.516 4.145 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@H](OC(C)=O)[C@]2(C)C(=O)O)[C@H]1CCC(C)=CCO 2356753020 NAJGUDMBRFFULK-PLJZGSKRSA-N 378.509 4.110 30 1 GIEF O=C(O)CCCCCC1=C(CCCCCC(=O)O)C(=O)c2ccccc2C1=O 13861901 INOVTVXDRPCKHN-UHFFFAOYSA-N 386.444 4.432 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@@H]1c1cc(Cl)ccc1Cl 40953910 CTQSNPKKMKOJOO-HUTHGQBESA-N 380.271 4.380 30 1 GIEF Cn1c(/C=C/C(=O)c2ccccc2O)cc(Br)c1Br 96910041 GWQGKBDEVAPFCI-VOTSOKGWSA-N 385.055 4.152 30 1 GIEF COc1cccc(C(=O)/C=C/c2cc(OC)c(Br)c(OC)c2)c1 653790921 FHUZZYQMDPAKJC-BQYQJAHWSA-N 377.234 4.371 30 1 GIEF CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1Cl 1857578074 LFENXLSRCONUMM-DJKKODMXSA-N 391.884 4.139 30 1 GIEF CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O 2356385329 XUOCIHJSRFXHHV-DYLBNHOVSA-N 378.509 4.382 30 1 GIEF C[C@@H](CCC(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356625201 DJVAMCYXFUWMLS-QXCFZYTPSA-N 386.532 4.382 30 1 GIEF C=CCCC(=O)N1C[C@H]2CCN(C)[C@H]2C[C@H]1c1ccc(Br)cc1 72136388 NXSIOJGXKDWVSF-NJAFHUGGSA-N 377.326 4.009 30 3 GIEF COc1ccc(C(=NNc2ccc(C(=O)O)cc2)c2ccc(OC)cc2)cc1 68581825 NEFPHIXASABDNY-UHFFFAOYSA-N 376.412 4.267 30 1 GIEF biogenic FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc3c(cc2[nH]1)OCCO3 587090651 ZQSOKFBZNJBXCP-UHFFFAOYSA-N 394.193 4.259 30 1 GIEF COc1cc2c3c(c1)O[C@@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)[C@@H](C2)C3=O 587429452 UDPCUGSVOMEZKV-NMNUPHIUSA-N 377.415 4.257 30 1 GIEF COc1ccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587732690 MGNRTVYDTKGBTG-BLVKFPJESA-N 389.268 4.288 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@@]1(C)OC(C)=O 2356430063 DLLCYEYTXHAUTA-UGESXGAOSA-N 376.493 4.302 30 1 GIEF CC(=O)OC[C@]1(C)CCC[C@@H]2C1=CC(=O)[C@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 2356523598 XUAJWQKIERIVIK-SJNSSOCISA-N 378.509 4.398 30 1 GIEF C#Cc1c(OC)cc2c(c1C)C[C@@H]1[C@]2(C)C(=O)C[C@@H]2C(C)(C)[C@H](O)CC[C@]21C 2356572065 NYQLNNYPSKJEBN-CQSZGSHISA-N 380.528 4.191 30 1 GIEF CC(=O)N[C@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1 12339923 ZHGFQYGTIFIGPF-GFCCVEGCSA-N 390.892 4.254 30 1 GIEF C=C(C)[C@@H]1Cc2c(cc3oc(-c4ccc(O)cc4)c(OC)c(=O)c3c2OC)O1 14827705 FRJBYSJHGINKNZ-HNNXBMFYSA-N 380.396 4.062 30 1 GIEF biogenic O=C1C(Cl)=C(Nc2ccc(Cl)cc2)C(=O)c2[nH]c(C(F)(F)F)nc21 27104649 ABEDSNWHNGSGPV-UHFFFAOYSA-N 376.121 4.023 30 1 GIEF CCN(CC)CC#Cc1ccc2c(c1)C(=O)c1cc(C#CCN(CC)CC)ccc1-2 34517325 SEYBVAXQEGLZJV-UHFFFAOYSA-N 398.550 4.285 30 1 GIEF CC1=C[C@]2(C)C(=CC1=O)[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 253638106 MLKZRKSYSJALJV-AQJONMCKSA-N 378.512 4.472 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C#N)c1cccc(Br)c1)O2 587378147 SBNNOBZCVNATSD-BEFAXECRSA-N 385.261 4.371 30 1 GIEF CCOC(=O)[C@@]1([C@@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507849 SZXROGMYZSMIKQ-RDPSFJRHSA-N 389.451 4.140 30 1 GIEF N#CC[C@]1(c2ccc(F)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555620 HGJDQICXUCKGRI-SIKLNZKXSA-N 393.345 4.441 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccccc2F)N1 587729090 UTNPALCXXPBCTI-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF COC(=O)c1cc(Br)c(C#Cc2cc(Cl)ccc2OC)s1 587918646 BYLHXJBHYJRNFX-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF COc1ccccc1[C@]1(CCCC#N)NCCc2cc3cccc(OC)c3nc21 963040397 WUOLEXMPDBNLJB-DEOSSOPVSA-N 387.483 4.335 30 1 GIEF C#Cc1cccc(N=c2[nH]cnc3cc(NC(=O)/C=C/c4ccccc4)sc23)c1 1857587340 XNJDVVTYCSORQS-VAWYXSNFSA-N 396.475 4.490 30 1 GIEF CCCCCCCCCSCCCCCCCC(=O)NC[C@H](O)CO 44181987 MHAVZYPWEPLKJL-IBGZPJMESA-N 375.619 4.280 30 1 GIEF N#Cc1ccc(N2N=C(c3ccc4[nH]c(=O)oc4c3)C[C@@H]2c2ccc(F)cc2)cc1 58568873 FXUCYRRIEXLTRF-OAQYLSRUSA-N 398.397 4.488 30 1 GIEF COc1ccc(-c2[nH]c(SCc3cccc(F)c3F)nc(=O)c2C#N)cc1C 147303541 UONPDVFBMJHHBB-UHFFFAOYSA-N 399.422 4.196 30 1 GIEF CCOCCOc1ccccc1-c1cn(-c2ccc(C(=O)O)cc2)cc1C#N 200823937 BXWQFTXMTQDNCI-UHFFFAOYSA-N 376.412 4.129 30 1 GIEF COc1ccc2c(c1)NC1(CCN(Cc3cccc(C#N)c3)CC1)c1cccn1-2 299828557 JVDZSUFDTNLDRV-UHFFFAOYSA-N 384.483 4.274 30 1 GIEF OCCc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1 587090036 ISXDAOXBFOKLMF-UHFFFAOYSA-N 380.210 4.022 30 1 GIEF O=Cc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1 587886456 HMRAKBJYVPCWAG-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF COc1cc([C@H]2c3ccsc3CCN2Cc2ccco2)ccc1OCC#N 962711605 MHPAHAMMBXPJJI-NRFANRHFSA-N 380.469 4.400 30 1 GIEF COc1cccc2cc3c(nc12)[C@](c1ccc(C#N)cc1)(C(F)(F)F)NCC3 963064343 HDFUPPZAMPTISS-HXUWFJFHSA-N 383.373 4.067 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CC(=O)O 2356569887 TWVOYMZVGMHUFF-GPHNJDIKSA-N 376.493 4.319 30 1 GIEF C=C1C[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O 5167228 UXRDAJMOOGEIAQ-CKOZHMEPSA-N 382.500 4.351 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@@]2(C)O 169344604 WMGWWFHPPNGBBT-XLQUWDFMSA-N 376.493 4.014 30 1 GIEF COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C#N)c1 587736253 ZKXVDEUQQNLQRM-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587788018 YXBMXWLMVBAGKU-KGLIPLIRSA-N 385.345 4.397 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC3=CC(=O)CC[C@]32C)N1 587830121 SMTKGCZEZRBEOA-ZBJVWZGCSA-N 378.285 4.407 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(OC)c(C(=O)O)c1 587899765 IPICJBLUOVHNHJ-UHFFFAOYSA-N 395.636 4.218 30 1 GIEF N#C[C@@]1(c2ccc(F)cc2)c2c(ccc(F)c2F)NC(=O)N1CC(F)(F)F 58591921 FFNQOVFBDKNBNQ-MRXNPFEDSA-N 385.267 4.281 30 1 GIEF O/N=C(/c1cccnc1Oc1ccccc1OCc1ccccc1)n1ccnc1 72186082 WMVBNQOSTLRXBK-DAFNUICNSA-N 386.411 4.334 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(=O)[C@H]2[C@@H]1C#Cc1ccccc1 169715305 SRUMSQVCPLFRPK-REWPJTCUSA-N 397.474 4.453 30 1 GIEF COc1ccc2c(c1)C(=O)/C(=C/c1cc(OC)c(Br)cc1OC)O2 261185725 XIULMLJSLUPPME-IDUWFGFVSA-N 391.217 4.091 30 1 GIEF C=CCc1ccc(OCc2cn(-c3ccc(Br)cc3)nn2)c(O)c1 299868621 RXXGLSCHYSXDIR-UHFFFAOYSA-N 386.249 4.043 30 1 GIEF COc1cc2c3c(c1)O[C@@](c1cccc(C(F)(F)F)c1)([C@@H](F)C#N)[C@@H](C2)C3=O 587419401 FXYJGCMOJXDZEX-URLQWDBASA-N 391.320 4.219 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706518 QGIXGMJQUNGFHZ-ZIDLFYJRSA-N 391.067 4.146 30 1 GIEF CCOc1cccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587875478 VCZBRNCPEJKXCH-UHFFFAOYSA-N 376.283 4.297 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Cl)OCO2 587885686 BKVDKGXOICOGRV-UHFFFAOYSA-N 396.657 4.086 30 1 GIEF COc1cc(Br)c(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1 587900955 SMXWCKMECQDNJE-UHFFFAOYSA-N 396.624 4.428 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(I)c1C#N 587917820 RWJFFOJWVVPPFN-UHFFFAOYSA-N 393.611 4.225 30 1 GIEF CCCCCCCCCCC[C@H](C(=O)O)[C@](O)(Cc1ccc(O)cc1)C(=O)O 2356790339 FLQCJKCMPKXTEB-DENIHFKCSA-N 394.508 4.372 30 1 GIEF O/N=C1\CCc2cc(-c3cn([C@@H]4CCC[C@H](O)C4)nc3-c3ccncc3)ccc21 40430336 JIGTUWSTWHIQQU-LFADMSOISA-N 388.471 4.213 30 1 GIEF Cc1ccc(-c2nc(C(=O)N(CCC#N)Cc3cccnc3)cs2)cc1F 45337345 QFWPPOPPBRBKRP-UHFFFAOYSA-N 380.448 4.209 30 1 GIEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 58480294 YIDBEUCIZSHDKE-XKJMNHKGSA-N 392.528 4.016 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)n1 95898018 BSLWMNUZKTYKPD-NJDAHSKKSA-N 393.487 4.368 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(/C)CCC[C@@H](C)[C@@H]2OC(C)=O 169293297 KSMMWIWWLQEPOL-XWIVTHNJSA-N 376.493 4.110 30 1 GIEF CC(C)(C)N(O)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714088 BBNFOUZZPSAHRD-JIXKXSJPSA-N 388.552 4.275 30 1 GIEF N#Cc1ccc([C@H]2NC(=O)N(c3cccc(C(F)F)c3)C3=C2C(=O)CC3)cc1 224562692 ZLTYQDPIZMAUEV-LJQANCHMSA-N 379.366 4.384 30 1 GIEF Cc1cc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)o1 587733977 QHLVOSAAKGOKHI-MGNBDDOMSA-N 377.257 4.490 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC#N)N1 587734309 RTUGCEIJMJHBDN-BBATYDOGSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)cc1Cl 587887187 DKPYEFIFAUYWKR-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF COc1ccc(/C=C2\COC/C(=C\c3nc(C)c(C)nc3C)C2=O)c(Cl)c1 1772582024 IYOJAWRJIULMNV-GDWCLCACSA-N 384.863 4.130 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356638742 PBSVBSJTGGGHRK-PSHVLCQKSA-N 378.509 4.110 30 1 GIEF CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)/C=C/c2ccccc2)C1 253867374 ZHAKLYFQWBJDPB-FHNOHMKPSA-N 376.520 4.200 30 3 GIEF CCCCCCCCC#Cc1ccc2c(c1)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 14096193 KDIRIFZBLUSLJU-UPVQGACJSA-N 398.591 4.283 30 1 GIEF CCc1ccc(NC(=O)Cc2cs/c(=N/c3ccc(CC#N)cc3)n2C)cc1 29124886 JVEACDPUUDOHHF-YYDJUVGSSA-N 390.512 4.129 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2-c2cccc(F)c2)[C@@H](CO)N1C(=O)C1CCCCC1 95667015 YFAJMOYVLWIEEW-YTFSRNRJSA-N 392.474 4.252 30 1 GIEF COc1ccc([C@@H]2CC(=O)C(/C=N/c3ccc(OC)c(OC)c3)=C(O)C2)cc1 104693312 ZUFPEHMLLUAMFS-LUILSVGHSA-N 381.428 4.374 30 1 GIEF CCOC(=O)C[C@]1(c2cccc(C#N)c2)c2cc(OC)ccc2CCN1C(C)C 962092343 QNNFTTOECSNVJV-DEOSSOPVSA-N 392.499 4.030 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCC(=O)O 2356627271 CJQNBXFUHQZFOE-SFJJLGKISA-N 388.504 4.295 30 1 GIEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044732 QOGHPENJNOXQSF-QGZVFWFLSA-N 398.768 4.330 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)(C3=COC[C@@H]3[C@H](OC(C)=O)C(=O)OC)[C@H]12 34239642 VNQGYNWFBJULMG-ZDFUZIHESA-N 390.520 4.420 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1c(Cl)cccc1Cl 40953460 QQQXAACGNHUCFY-NIVTXAMTSA-N 380.271 4.380 30 1 GIEF N#Cc1cc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)ccc1F 140183280 ADWTYIPFWRVNGG-UHFFFAOYSA-N 381.414 4.306 30 1 GIEF N#Cc1cccnc1COc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224816080 KISCHSQUJHAYPR-UHFFFAOYSA-N 397.413 4.378 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@H]13 255200894 BSNZFQANPMIOIU-AJJDRMHPSA-N 386.624 4.122 30 1 GIEF N#Cc1ccc2c(c1)OC=C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568737 DCIZONDNQIUCPG-REWPJTCUSA-N 383.359 4.027 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](COc2ccc(C#N)cc2)N1 587740856 LAYHPUYYYZZANU-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2 587912651 MGZUBALXVZXLLO-UHFFFAOYSA-N 393.792 4.195 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(C#N)c1F 587915895 VAQXCHYDLDCGRT-UHFFFAOYSA-N 379.616 4.104 30 1 GIEF COc1ccc(CC/N=C/C2=C(O)C[C@H](c3ccccc3)CC2=O)cc1OC 2934062 KYQVGYNZHBZMGF-WORIPGKHSA-N 379.456 4.276 30 1 GIEF N#CCCC1(CCC#N)CCCCCCC(CCC#N)(CCC#N)[C@H](O)[C@H]1O 5566816 MTTUERYEXXCQBJ-WOJBJXKFSA-N 384.524 4.250 30 1 GIEF CC(=O)O/N=C1C(=C2/C(=O)Nc3cc(Cl)c(Cl)cc32)/Nc2ccccc2/1 100374911 DMFMPEWLXMKYKK-TXNUIROASA-N 388.210 4.050 30 1 GIEF COc1cc2c(cc1OC)CN(/C=N/c1ccc3c(c1)[C@H](O)CCCC3)CC2 101118188 LPLBLTITXDCEAW-MNQDVBFDSA-N 380.488 4.182 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1 113409393 ZNPQBMLJSMEXHK-MRXNPFEDSA-N 389.886 4.264 30 1 GIEF C#CCOc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595484 OLEOWKSRKVENGR-URXFXBBRSA-N 386.403 4.281 30 1 GIEF COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587734177 QNRQRXFZJBHQEK-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cccc(F)c2)N1 587736101 YTSRGIYPLVQWTR-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1cc(F)c(C#N)cc1F 587868823 UJEUTJQZGOBSFJ-UHFFFAOYSA-N 380.276 4.112 30 1 GIEF C[C@H]1Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O 587885175 YEFLBKNULVPODE-ZDUSSCGKSA-N 386.278 4.079 30 1 GIEF CCCn1c(S)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O 587919163 UAEIQTHKWAQNDY-UHFFFAOYSA-N 384.888 4.157 30 1 GIEF N#CC1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)C1 1772586612 ZLJXSOXSCVXYDD-UHFFFAOYSA-N 398.344 4.036 30 1 GIEF CCn1c(-c2ccc(NS(=O)(=O)C(C)C)cc2)c(C#N)c2ccc(OC)cc21 35951072 ODOHTPMTPOTYBM-UHFFFAOYSA-N 397.500 4.359 30 1 GIEF COc1ccc(-c2cc3ccccc3nc2/C=C/C(=O)c2cnc(N)nc2C)cc1 95593597 RKKZUPQOPMBAMM-VAWYXSNFSA-N 396.450 4.487 30 1 GIEF Cc1cc(C#Cc2nc3c4cccnc4c4ncccc4c3[nH]2)ccc1[N+](=O)[O-] 587262023 LDQSFRHADATXPJ-UHFFFAOYSA-N 379.379 4.276 30 1 GIEF Cc1ccn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1 587886206 KXNIVSJHPIDNOA-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF Cc1ccc(OC2CCN(c3c(C#N)cnc4c(C)cc(F)cc34)CC2)cn1 1772628350 DBABCCSXOQATDX-UHFFFAOYSA-N 376.435 4.305 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@H]([C@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 2356713213 BSNZFQANPMIOIU-ZFFMLWDPSA-N 386.624 4.122 30 1 GIEF CC[C@](C)(O)C#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(C(C)C)c2n1 588025 IGQSMAAWNDBZSW-NRFANRHFSA-N 397.910 4.185 30 1 GIEF COc1ccc([C@H]2CC(=O)N(c3ccc(C#N)cc3)C2)cc1OC1CCCC1 40763312 OYXKYJQUFFYJNT-SFHVURJKSA-N 376.456 4.409 30 1 GIEF O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)N=C(Nc1nc3ccccc3o1)N2 66123701 CPDQGUZIADZLMN-LJQANCHMSA-N 376.391 4.086 30 1 GIEF C/C=C1/OC=C(c2c(OC)cc3oc(-c4ccccc4)cc(=O)c3c2OC)C1=O 95486329 GGJHYKYSLATMIB-AYSLTRBKSA-N 390.391 4.321 30 1 GIEF biogenic,in-vitro C=C1[C@@H](N(C)C)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 96888348 GNRVDDAXIDKEFJ-KVEQJAIDSA-N 385.592 4.446 30 1 GIEF N#CCCn1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccncc2)n1 587513482 AFZCXAKDJFPPJC-QFIPXVFZSA-N 398.466 4.444 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](F)C#N)N1 587716727 DTTBDFZYAQNANE-HWOJHCLVSA-N 377.232 4.228 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1CCC#N 587877900 VMSLROBJGYZZIL-UHFFFAOYSA-N 385.294 4.468 30 1 GIEF O=N[C@H]1CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884705 QSMMZBOSTWXDLF-IBGZPJMESA-N 387.266 4.458 30 1 GIEF CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3c(Cl)cccc3O2)cc1 1857653943 ILBXCKQMCIWHLY-RDJZCZTQSA-N 386.831 4.140 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccccc2)[C@@H]2[C@@](C)(CC[C@]2(O)C(C)C)CC1=O 2356682467 VFPQPXZZTAZBAX-IGABQKFOSA-N 382.500 4.334 30 1 GIEF CCCCNc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82159547 FGSSFUVITOYZLI-IRXDYDNUSA-N 391.519 4.345 30 1 GIEF CCO/C=C(\C(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346176 HLEMRTGADNALLO-VEGJCCSZSA-N 384.403 4.158 30 1 GIEF CC(=O)c1c(C)[nH]c([C@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)c1C 587525800 OECVKFLGQVOEJL-QHCPKHFHSA-N 376.456 4.487 30 1 GIEF CC1(N=Cc2cc(Cl)ccc2O)COP(=O)(Nc2ccccc2)OC1 1857623028 KYHPHLIMSYBBBD-UHFFFAOYSA-N 380.768 4.490 30 1 GIEF C=C1C[C@]23[C@@H]4C[C@@H]1C[C@@H]2[C@]1(O)CCC[C@@]2(C)CN=C4[C@]21C[C@H]3OC(=O)[C@H](C)CC 2356484771 HEZKEWFQOFUDBS-ORLNVHETSA-N 397.559 4.313 30 1 GIEF CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Oc1ccc(C#N)cc1 1859652 IOFRWSKLODSMPB-UHFFFAOYSA-N 387.317 4.489 30 1 GIEF CC[C@H](C)N(C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1)[C@H](C)CC 43019004 RXWITBVOSKAWTE-SYABVSPCSA-N 381.904 4.005 30 1 GIEF Cc1ccc(/C(=N/O)NCCN2CCCC2)c(Oc2cccc(C(C)C)c2)n1 72183115 JMCVBZBHBLNJCW-UHFFFAOYSA-N 382.508 4.127 30 1 GIEF CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cccc(C#N)c2[nH]1 587053937 HQSRTEHTQBFRAC-MRXNPFEDSA-N 397.822 4.123 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(F)c(C(F)(F)F)c1)[C@@H](C2)C3=O 587420536 KVMOOEWRYMIESK-IFXJQAMLSA-N 391.320 4.410 30 1 GIEF CCCc1c(O)ccc2c1O[C@]1(CCCc3nc(S)c(C#N)cc31)CC2=O 587493587 SLLYSWPQBJWNSS-OAQYLSRUSA-N 380.469 4.097 30 1 GIEF COc1cccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567481 CXVCPUUTIPHJFM-NZQKXSOJSA-N 387.391 4.172 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-n1nc(C)c(C(=O)O)c1C 587902721 NNAOIKOYLNSEGJ-UHFFFAOYSA-N 380.831 4.249 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C2=C(CC(=O)O)C(=O)CC2)cc1 587906491 HVELBUZVTWQXEG-UHFFFAOYSA-N 380.827 4.340 30 1 GIEF C=CCOc1ccc(OCC=C)n1-c1cc(OCC)c(C(=O)O)cc1Cl 587940872 LBAMWNMONPLDKX-UHFFFAOYSA-N 377.824 4.357 30 1 GIEF CNc1nc(Nc2c(OC)cc(C#N)cc2C(F)(F)F)ncc1C(F)(F)F 1772571428 NUXAAUFRQBHCHM-UHFFFAOYSA-N 391.275 4.180 30 1 GIEF CN(C)CC(C)(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)CN(C)C)cc1 1613981 SYYVYDMGUJJORD-WXUKJITCSA-N 384.564 4.027 30 1 GIEF COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c3c2OC(C)(C)C=C3)cc1OC 13398293 MYVVQLOQHTYUSA-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF biogenic,in-vitro COc1ccccc1CN/C(=N\O)c1ccnc(Oc2ccc(F)c(F)c2)c1 72102945 KSEHZGBQHSVNKT-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF N#C[C@@H](c1ccccn1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73417900 PKZXDMBNMLLEDH-SFHVURJKSA-N 386.842 4.149 30 1 GIEF Oc1[nH]c2ccc(Br)cc2c1/N=N/C(S)=N\C[C@@H]1CCCO1 102692790 IUXPMIPMLASIDI-AFYZYGBZSA-N 383.271 4.185 30 1 GIEF O=C1C(Nc2cccc(Br)c2)=C(N2CCCC2)C(=O)c2ccccc21 169303606 BKIWZWGDCOTKKR-UHFFFAOYSA-N 397.272 4.248 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)nccn2c1 587888907 SDBFKIJSPIYISO-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(F)c(F)c1F 587892040 JXEHECRAKACGAD-UHFFFAOYSA-N 390.163 4.260 30 1 GIEF CN1C(=O)C[C@H]2CN[C@@](CC#N)(C34CC5CC(CC(C5)C3)C4)c3cccc1c32 963033787 UVWMEOLUQSEQGG-GZPOVJROSA-N 375.516 4.065 30 1 GIEF C#CCN[C@@H]1CCc2c(OCCc3cc(NC(C)=O)ccc3Cl)cccc21 1857561240 FVFGDMRABDXHCN-OAQYLSRUSA-N 382.891 4.130 30 1 GIEF CC(=NNC(N)=S)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356733552 GAYVUWZJMHOLMM-AKTDPCJMSA-N 391.625 4.215 30 1 GIEF C=C(CCCC(C)=O)[C@@H]1[C@@H](OC(C)=O)O[C@H]2OC(=O)C[C@H]1C2=CCC=C(C)C 2356794802 ICVQAEATHLDGPT-UVUJQTEASA-N 390.476 4.009 30 1 GIEF COc1ccc(-c2nc(/N=C(\N)N(C)C)sc2-c2ccc(OC)cc2)cc1 13735790 LLQJITUUUXLAAM-UHFFFAOYSA-N 382.489 4.002 30 1 GIEF COc1ccc(C#Cc2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1 101100627 YQCISTWYORXBED-UHFFFAOYSA-N 391.430 4.430 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5oc(C(=O)OC)cc5C[C@]4(C)[C@H]3CC[C@@]21C 169319009 QIBVNQVSBBLQKG-PPIXHKAGSA-N 396.527 4.388 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@@H]3CS[C@H](Cc4ccccc4)N3)nc2c1 587040341 HDDZMJWFLVNPQE-JKSUJKDBSA-N 399.317 4.143 30 1 GIEF C[C@H](C#N)Oc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587573173 YFEDQYDYXXGRGP-HCVAFPHWSA-N 387.391 4.386 30 1 GIEF COc1cc(C#N)ccc1[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21 587735378 WCYIUNMPENMZJI-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C2(C(=O)O)CCC(=O)CC2)cc1 587905698 FGOWNGRBXBBOSH-UHFFFAOYSA-N 382.843 4.214 30 1 GIEF C=CCc1ccc(OCCCc2cn(Cc3ccc(F)c(F)c3)nn2)c(OC)c1 1857745162 MACLAUPSNINYBI-UHFFFAOYSA-N 399.441 4.353 30 1 GIEF CC(=CC[C@]1(O)Oc2cccc(C)c2C1=O)CCC=C(C)C(=O)C=CC(C)(C)O 2356604792 GVTHSGZHUOJHBB-DEOSSOPVSA-N 398.499 4.218 30 1 GIEF C=CCCC(=O)N1CCOc2c(cc(-c3c(OC)cccc3OC)cc2OC)C1 14888238 PEQBMLKKCHLSDV-UHFFFAOYSA-N 397.471 4.067 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CNC4=C(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188805 OJXBUKBKWQOFGZ-XDBOJLPFSA-N 386.580 4.160 30 1 GIEF COc1ccc(CN/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)cc1 72183426 VBHLPOLNWGZLGF-UHFFFAOYSA-N 383.835 4.462 30 1 GIEF COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]21 95909214 GDQCRKMIILLWDW-XRXCJDGOSA-N 390.520 4.405 30 1 GIEF biogenic,in-vitro COC(=O)CCC(=O)C1=CC=C2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 96933538 XKVKXGBAWKDMBY-SPUBCZGMSA-N 386.532 4.369 30 1 GIEF C[C@H]1CCc2c1nn(C)c2C(=O)NCc1ccc(Oc2ccc(C#N)cc2)cc1 103188853 UDKBGMNTULYEFF-HNNXBMFYSA-N 386.455 4.064 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C#N)c1cccc(Br)c1)O2 587378149 SBNNOBZCVNATSD-DNVCBOLYSA-N 385.261 4.371 30 1 GIEF N#C[C@H](F)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587554354 HXZFFHKCTCMOOI-NNMXDRDESA-N 375.355 4.111 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](F)C#N)N1 587718555 IWOGQRGCQATMAM-PSZVPEGOSA-N 377.232 4.228 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@@H](C=O)c1ccnc3ccccc13)N(C)[C@@H](C)C2 962632743 ULGUOLVVUJKWBA-IJHUGTEESA-N 390.483 4.152 30 1 GIEF N#Cc1ccccc1[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 13740450 SMPANMCXFZXSLU-DHOIONFESA-N 378.428 4.167 30 1 GIEF C/C=C1\[C@H]2C=C(C)C[C@]1(/N=C/c1cc(OC)cc(OC)c1)c1ccc(=O)[nH]c1C2 45385532 LONUDFBKFFIIBJ-GACPZTKFSA-N 390.483 4.175 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3ccc(OC)cc3)ccn2)cc1 72184112 COSVZJHNTKEQSQ-UHFFFAOYSA-N 393.443 4.207 30 1 GIEF C/C(O)=N\c1ccc(C(=O)Nc2ccc3nc(Cc4ccccc4)nn3c2)cc1 82078586 RRHOAJMMGXWSPV-UHFFFAOYSA-N 385.427 4.180 30 1 GIEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc(N(C)C)cc2Cl)cc1O 168312538 OHKSXTDNOAUAST-SXFWLWNESA-N 399.874 4.375 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])nc(C)n1Cc1ccccc1 587911450 HYDIQHODCKINEC-UHFFFAOYSA-N 381.819 4.210 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CC[C@H](OC(=O)c3cccc(OC)c3)[C@H](C)[C@H]21 1772583822 MQOQAEVNFTZAAF-ZRBMPTBESA-N 384.472 4.165 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@H]3[C@H](CC[C@@]4(C)OC(=O)CC[C@@H]34)[C@@]21C 254043401 LKDYVUDIVKQQJE-ORAJIYJMSA-N 376.518 4.072 30 3 GIEF C[C@H](C#Cc1cnc(Oc2ccc(Oc3ccccc3)cc2)s1)NC(N)=O 8582036 BBOJRUNYDZZGNH-CQSZACIVSA-N 379.441 4.136 30 1 GIEF N#Cc1ccccc1[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@@H](c2cccnc2)O1 27748808 SMPANMCXFZXSLU-VLOORCCNSA-N 378.428 4.167 30 1 GIEF CC[C@H]1CCCCN1c1nc(N[C@@H](C)CC#N)nc(Oc2ccc(OC)cc2)n1 82066683 UUKQGJXNFPEKAQ-HOTGVXAUSA-N 396.495 4.155 30 1 GIEF COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)c1 95596658 QABZWIZUOWNALE-UHFFFAOYSA-N 399.498 4.124 30 1 GIEF O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2 103214883 JLRYTXOEHBALQB-SFHVURJKSA-N 389.363 4.233 30 1 GIEF COc1cc(C#N)ccc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587732415 LNBFDWLKBVARCD-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF CCOc1cc(/C=C(\C)[N+](=O)[O-])cc(C#Cc2cc(Cl)ccc2OC)c1O 587899330 BHYFHDJZMBMZKR-UKTHLTGXSA-N 387.819 4.490 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc2c(cc1Br)OCCO2 587907242 IAPIJWHNKDYGLR-UHFFFAOYSA-N 379.637 4.282 30 1 GIEF COc1ccc2c(/C=C(\C)C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2c1 653909234 GWWUXPAQFKXROY-MDWZMJQESA-N 381.428 4.489 30 1 GIEF C[C@H]1SC(=N)N[C@@]2(c3ccc(F)cc3F)CO[C@@H](c3ccc(C#N)cc3)C[C@@H]12 1772633728 VDSKERCLBLSVBQ-XDGWSPEVSA-N 399.466 4.469 30 1 GIEF COc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 1857564573 NHYIJWKVURBCDX-AWNIVKPZSA-N 399.493 4.454 30 1 GIEF COC(=O)/C(C)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]21C 58649928 JARDBLDBNZWSCS-MWJQXVGMSA-N 390.520 4.239 30 1 GIEF CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccccc2)c2ccc(Cl)cc12 101031549 XHFLPYUNNGWXOF-ODLFYWEKSA-N 383.831 4.374 30 1 GIEF CC1=C2CN(C(=O)OCC(C)C)CC[C@@H]2C2=C(C(=O)c3ccccc3C2=O)[C@H]1C 102978894 QFENZYCUJSYIED-HOTGVXAUSA-N 393.483 4.443 30 1 GIEF C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C\C/C=C(\C)CC[C@@H]2OC(C)=O 169370563 FYHZAJMWZNMCLN-FHBRVUIZSA-N 376.493 4.014 30 1 GIEF C=CCn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587583364 VPUIPYXXIJEQJJ-DENIHFKCSA-N 376.412 4.094 30 1 GIEF Nc1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894709 WOZQFFPQSYLSKD-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF CCOc1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587896080 NEHXSGAGPOHZJP-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2ccccc2Cl)nn1 1857654334 CDGHKRXIPJVAIH-BQYQJAHWSA-N 383.835 4.111 30 1 GIEF C/N=C(/N)Nc1ccc(OCCc2ccccc2)c(OCc2ccccc2)c1 27999987 UUMOEOSGIMJTRO-UHFFFAOYSA-N 375.472 4.244 30 1 GIEF COc1ccccc1CN1C[C@H]2N[C@@H](C1)[C@@H]2c1ccc(-c2ccc(C#N)cc2)cc1 100101358 YFRANFUEKBKJIV-XNSYCPOSSA-N 395.506 4.174 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccccc1C)c1nccn1C 103191135 DYSNIXZWURMVKD-IORNNMOFSA-N 376.460 4.239 30 1 GIEF N#Cc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587887020 ZYFHYJIWPOYCKJ-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF CC(C)=CCC[C@@](C)(O)[C@H]1CC2=C(O1)C(=C(O)C(C)C)C(=O)C(C)(C)C2=O 2356670931 IHVZSYWNXZSPFS-IVZQSRNASA-N 376.493 4.173 30 1 GIEF C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1ccc(-n2c(C)ccc2C)cc1 103238082 IKNFLNAIETVULX-RELWKKBWSA-N 381.501 4.105 30 1 GIEF Fc1ccc(-c2csc(N/N=C/c3ccc(N4CCOCC4)cc3)n2)cc1 1857630064 IRGAJRYCAWQYPR-LPYMAVHISA-N 382.464 4.232 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CC/C=C(\C)CCC[C@@H](C)[C@H]2OC(C)=O 17198053 KSMMWIWWLQEPOL-KPXBBUOLSA-N 376.493 4.110 30 1 GIEF CC(=O)Nc1nc2ccc(/N=C(\O)CCC(=O)N3CCCCCC3)cc2s1 32961188 WSJCCQGLSNTOIW-UHFFFAOYSA-N 388.493 4.026 30 1 GIEF CCCCCCCCCCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1 43365993 TZKZNBNYWQMHFP-IAGOWNOFSA-N 376.501 4.016 30 1 GIEF N#Cc1c(-c2cccc(C(F)(F)F)c2)cc(NCCN)n2c1nc1ccccc12 72108143 SQKSRWLUYWLDPU-UHFFFAOYSA-N 395.388 4.416 30 1 GIEF COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(C)C3CCCCC3)n2)cc1 82066432 XZQJUFBVPRUSBT-HNNXBMFYSA-N 396.495 4.155 30 1 GIEF CN1CCC(Nc2nc(N/N=C/c3ccc(Cl)cc3)nc3ccccc23)CC1 84652460 ANKFPIOLJPBCNF-OEAKJJBVSA-N 394.910 4.235 30 1 GIEF COc1ccc(N/N=C2/C(=O)N(c3nc4ccc(Cl)cc4s3)N=C2C)cc1 103203426 WZJIEZKWTWIFCL-CJLVFECKSA-N 399.863 4.149 30 1 GIEF O=C1c2ccc(O)cc2O[C@]2(C(=O)C=Cc3ccccc32)[C@@H]1c1ccc(F)cc1 587355438 USXCLMVPUIGJAF-ISKFKSNPSA-N 386.378 4.382 30 1 GIEF N#Cc1c(-c2ccc(I)cc2)[nH]c2c(C(=O)O)cccc12 587638425 PTAHUDQTMMLROC-UHFFFAOYSA-N 388.164 4.009 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2C2(C=C(Cl)C(=O)C(Cl)=C2)N1 587702552 DPDAMKJDNWTUCU-SSDOTTSWSA-N 391.067 4.146 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](COc2ccc(C#N)cc2)N1 587731655 JBEQCRGFVTZBTM-BDJLRTHQSA-N 375.241 4.114 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@H](C=O)c2ccc(F)cc2)N1 587733375 LHUZLBFNDVYYTP-RUHJCQMXSA-N 380.232 4.285 30 1 GIEF C#CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797816 XJLFHGSHYSLEDO-RBZFPXEDSA-N 388.280 4.398 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c(Cl)n[nH]c12 587889519 YMWBSOKLHMOHSX-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COC(=O)c1sc(C#Cc2cc(Cl)ccc2OC)cc1Br 587918673 DFQRJGKFDBPLFV-UHFFFAOYSA-N 385.666 4.359 30 1 GIEF N#Cc1ccc(CN2CCC3(CC2)CCN(C(=O)c2cccc(F)c2)CC3)cc1 4237957 LIYGNSSACMLEQT-UHFFFAOYSA-N 391.490 4.216 30 1 GIEF CCCCCCCCCN1CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2C1 49757415 PWEUKJDPKCPDJU-HXUWFJFHSA-N 388.552 4.196 30 1 GIEF COc1ccc2c(c1)C=C(C(=O)/C=C/C1=Cc3cccc(OC)c3OC1)CO2 96907871 FCXYPXAKZOFRJZ-SOFGYWHQSA-N 376.408 4.081 30 1 GIEF C=CCn1nc(C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C 587753785 BVEPHOGARQIKGF-XTZNXHDOSA-N 378.289 4.211 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c2ccccc12 587888990 SQRAWMMNMQFFTH-UHFFFAOYSA-N 398.289 4.349 30 1 GIEF CC1(C)O[C@@]23CC[C@H]1[C@H](N)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1 2356585146 FFYDLCAMURRTDH-YGQINKKHSA-N 379.544 4.202 30 1 GIEF COCOc1ccc(Br)cc1C(=O)/C=C\c1ccc2c(c1)OCO2 3965584 DPGCKPBIEILNPD-DJWKRKHSSA-N 391.217 4.057 30 1 GIEF C=CCCn1c(CCNC(=O)COc2ccccc2Cl)nc2ccccc21 71749927 GCFWHSMZHLIODN-UHFFFAOYSA-N 383.879 4.004 30 1 GIEF CC1CCC(N/C(=N\O)c2ccc(Oc3ccc(-n4ccnc4)cc3)nc2)CC1 72181188 UXYKYSCDFHXCRK-UHFFFAOYSA-N 391.475 4.364 30 1 GIEF CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@H]1O 85584185 BZLYHECXGCSJJM-HJNYFJLDSA-N 382.541 4.240 30 1 GIEF biogenic CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(\C)c1ccccc1C(F)(F)F 103176302 CTZCUUFPVBCMPA-PYGAFPFSSA-N 394.393 4.080 30 1 GIEF Cc1c(C(=O)/C=C/c2ccc(Cl)c(Cl)c2)[n+](=O)c2ccccc2n1O 141735450 PAIDWGFJJMIUJO-VQHVLOKHSA-N 376.219 4.304 30 1 GIEF C[C@]1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)C=C(c2ccccc2F)NO1 587157003 QNVIZNBOVYCYQM-GOSISDBHSA-N 388.324 4.384 30 1 GIEF COc1cccc([C@]2(CCCCCC#N)NCCc3c(C(=O)O)cccc32)c1 963120982 IGIPRWLCIDUIGC-QHCPKHFHSA-N 378.472 4.257 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCCCCC)=C\CC[C@@]1(C)O[C@@H]21 1772575490 XOSRBVNYCXLSJI-OTUCYQOKSA-N 376.493 4.256 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1[C@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@]12C 2356542863 BEUISPQINCMAIF-JZJXAQOMSA-N 376.493 4.174 30 1 GIEF CCCc1ccc(O)c(N/C=C2\C=C(Br)C=C(OCC)C2=O)c1 100538355 MJQHSOZXOJGLOD-ACCUITESSA-N 378.266 4.422 30 3 GIEF CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(OC)c(OC)c1 6206571 KQHYUKDHQXMGCL-GCJKJVERSA-N 380.440 4.023 30 1 GIEF Cc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1 29038202 MOQMJNLZTPYDJF-GIDUJCDVSA-N 394.448 4.364 30 1 GIEF CCc1ccccc1OC[C@@](C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1 29044388 VMRUZVMSSYIVNY-LJQANCHMSA-N 392.377 4.239 30 1 GIEF COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1cccs1 103294556 NVLVHISYHJDSMC-BQYQJAHWSA-N 399.512 4.389 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169370084 HHROUKGGPXNOOL-YFPBTILISA-N 388.552 4.219 30 1 GIEF C=CC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccc(F)cc3)cc12 169728002 STQVIMLEHJYATM-IRLDBZIGSA-N 381.451 4.362 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC/C(C)=C/CO 238757350 ONPOWLBCRWGGSD-NCPPBXHPSA-N 392.536 4.199 30 1 GIEF C=CC[C@@H]1C=C[C@H](ON=C[C@H](C)[C@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 299813981 AJOILXIULYOGMB-KDQFFHPLSA-N 387.520 4.127 30 1 GIEF C=CCn1nc(C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587583366 VPUIPYXXIJEQJJ-SIKLNZKXSA-N 376.412 4.094 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](COc2ccc(C#N)cc2)N1 587731661 JBEQCRGFVTZBTM-ZBEGNZNMSA-N 375.241 4.114 30 1 GIEF COc1ccc(C(=O)NCCCCCCC/C=[N+](\[O-])C(C)(C)C)cc1OC 1857601196 DJIBIWMFWXVFPW-HAHDFKILSA-N 378.513 4.154 30 1 GIEF C#CCN(CCOc1ccc2ccc(=O)oc2c1)Cc1ccc(C(C)C)cc1 1857641291 ZZRSMBNBPDQDKI-UHFFFAOYSA-N 375.468 4.431 30 1 GIEF C=CCCCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740812 MTRXHGPZYWPECW-LJQANCHMSA-N 398.455 4.418 30 1 GIEF CC(=O)O[C@H]1/C=C(/C)[C@H](OC(C)=O)C/C=C(/C)CC[C@@H]2[C@@H](/C=C\C1=O)C2(C)C 17210580 VRGIDOAPYHTMND-BCBAHICNSA-N 388.504 4.324 30 1 GIEF C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]2C(=O)C1=O 40895059 NGUCRZKNYHHQIH-CTXMOWOTSA-N 386.532 4.319 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2CO)n1 95897505 QKMFHBPQYBMWJN-NJYVYQBISA-N 393.487 4.368 30 1 GIEF Fc1cnc(Cl)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc12 586909656 HOZQUFSBMAAZQR-MRXNPFEDSA-N 379.863 4.400 30 1 GIEF Cc1oc(N)c(C#N)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335356 LEEBEHRLVAUPJC-DENIHFKCSA-N 392.386 4.161 30 1 GIEF C=CCOc1c(CC=C)cc([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587441591 GABLUQIRIZDLNS-WZONZLPQSA-N 392.451 4.486 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([N+](=O)[O-])cc1F 587892540 AEWJUTUBBKBSIK-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C=O)c1 587917092 ANUYCOKQZWTERJ-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF COc1cc(/C=C/C(=O)ON=C2C3CC4CC(C3)CC2C4)cc(OC)c1OC 1857603162 GFGOUJLKJODQPL-MFUJTQOISA-N 385.460 4.081 30 1 GIEF Nc1nc(N2CCCCC2)sc1C(=O)/C=C/c1ccc(Br)cc1 1857766955 GXHLHFNOCDEYBE-RMKNXTFCSA-N 392.322 4.374 30 1 GIEF N#CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571410 OAEKUFNDFPTJCM-UGKGYDQZSA-N 393.345 4.441 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(F)c2)N1 587731410 LTEMBVNQOPFBMU-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ncc1Cl 587879496 RPPVTFLUKOWJEG-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF Nc1c(F)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587891596 BKVUGBVQVDTYDI-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2\SC(=S)N(C)C2=O)o1 587920462 IDLPMUURXWHXJB-YBEGLDIGSA-N 389.885 4.172 30 1 GIEF CC(=N)[C@H](C#N)C(=O)CSc1nn(-c2ccc(Cl)cc2)c(=S)s1 13879037 XAGVPNGAPWXEJS-NSHDSACASA-N 382.923 4.157 30 1 GIEF CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158882 HYIVKXFPYHUQAY-ULQDDVLXSA-N 391.519 4.344 30 1 GIEF CC(C)=CCC1=C(OS(=O)(=O)c2ccc(C)cc2)C(=O)c2ccccc2C1=O 84596091 BEGPCZRXAITNKB-UHFFFAOYSA-N 396.464 4.390 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)C2=C(O)N(C)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 100553555 FTSNQPKFBXLCCS-DFQAGQQESA-N 390.483 4.332 30 1 GIEF COc1ccc(-c2cc(C(=O)NO)n(Cc3ccc(C(C)(C)C)cc3)n2)cc1 169349128 ODALYBTWWXLYHQ-UHFFFAOYSA-N 379.460 4.024 30 1 GIEF CC1=C[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)CC1=O 238753910 XZRIAJAPOCCPDH-BRZICUFVSA-N 398.499 4.040 30 1 GIEF CC(=O)OC/C=C1/CC[C@@]2(C)[C@@H]3CC(=O)C=C(C)[C@]3(C)CC[C@H]2[C@@H]1OC(C)=O 238777312 JUXKRJBALAXPRY-HHCLBEGKSA-N 388.504 4.159 30 1 GIEF N#C[C@H](F)[C@]1(c2ccco2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587335076 ZMQOMWURUNPZLX-FBBABVLZSA-N 381.334 4.240 30 1 GIEF C[C@]1(c2ccc(C#N)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587558187 RBTDDMMJZUQQDV-SIKLNZKXSA-N 375.355 4.280 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](F)C#N)N1 587718557 IWOGQRGCQATMAM-PZDGAKPMSA-N 377.232 4.228 30 1 GIEF Cc1ccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587822085 ZTGLBNZKTGYLQP-RNRVQEDPSA-N 376.269 4.455 30 1 GIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)n1 95898014 BSLWMNUZKTYKPD-PCCBWWKXSA-N 393.487 4.368 30 1 GIEF N#Cc1cccnc1NCc1cccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)c1 587230068 GXYHFSIAUNSZNY-UHFFFAOYSA-N 397.438 4.270 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=C2C[C@H](CC#N)O3)N1 587733593 OUZKFQLXEDCJQL-RGIROJJOSA-N 391.284 4.458 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2nc(Cl)[nH]c12 587888023 AYZDEVVEYPNAOM-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S 587897151 VWKGOPXKESLKIV-UHFFFAOYSA-N 380.296 4.001 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2nc(S)n(CC(C)C)c(=O)c2c1 587918667 DAABJOULTGQHAJ-UHFFFAOYSA-N 398.915 4.403 30 1 GIEF CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1cccc(C#N)c1 29547695 CYUNINXPZSNQRD-SFHVURJKSA-N 393.541 4.480 30 1 GIEF CCCCNC(=O)c1cnc(N2C[C@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82217231 WNXPXSBDOUXSKE-IAGOWNOFSA-N 391.519 4.027 30 1 GIEF N#C[C@@H]1[C@@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1cccc(F)c1 95871863 VGQBVJHJJAHLBS-XPWALMASSA-N 390.458 4.276 30 1 GIEF C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@@H](CO)C3)c2O)c1 1857750421 XZDSNRDQRYLTTN-HXUWFJFHSA-N 393.527 4.426 30 1 GIEF C=CCCCCCCCCCO[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1 5664135 WJFWWTCVEIIYIF-PWRODBHTSA-N 382.497 4.086 30 1 GIEF O=C(NO)c1ccc(-c2ccc(CNCCc3cccc4occc34)cn2)s1 40575809 AZIUXHTTZAVKBR-UHFFFAOYSA-N 393.468 4.008 30 1 GIEF N#C[C@@H]1[C@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95896210 NGEJRVOWBBAFCN-ZLNRFVROSA-N 393.531 4.339 30 1 GIEF N#CC[C@@]1(c2cc(Cl)ccn2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587546192 JFRDCIRCNXUFKY-RXVVDRJESA-N 392.798 4.211 30 1 GIEF COc1cc(C#N)ccc1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587734651 SGAMGZOAHRKQNG-WYRIXSBYSA-N 389.268 4.266 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(OCC#N)c2)N1 587734749 SXEMCIZKTBGXKS-BBATYDOGSA-N 375.241 4.114 30 1 GIEF CC1=CC(=O)c2c(O)cccc2[C@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962723144 ZYTSKHXSQLZWMM-IQMFZBJNSA-N 395.499 4.281 30 1 GIEF CN1C(=O)C[C@H]2CN[C@](CCCCC#N)(c3cccc(F)c3)c3cccc1c32 963022746 HKRKSUJCWNYCLQ-QMHKHESXSA-N 377.463 4.207 30 1 GIEF O=C(/C=C/c1ccc(CN2CCC[C@H](c3c[nH]c4ccccc34)C2)cc1)NO 49069725 ULWWEFQRNUGZPN-CVTTXWKISA-N 375.472 4.066 30 1 GIEF O=C(c1cccc(Cl)c1)N1CCc2nc(C#Cc3ccccc3)sc2C1 96273042 XMAVSBZHAITTTC-UHFFFAOYSA-N 378.884 4.395 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(C)ccc2C)c2cccc(O)c12 102396862 ZWKDHNXOCZWHKO-NHDPSOOVSA-N 393.439 4.200 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)cc(OC)c1 103993068 DFDRWNCHVYVEDV-PMIVHWTLSA-N 385.460 4.321 30 1 GIEF N#Cc1cc2nc([C@@H](N)Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1C(F)(F)F 587174813 MLNROAUMGLJURR-AWEZNQCLSA-N 387.340 4.316 30 1 GIEF C=CCOc1cc(Cl)c([C@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587422101 PFMHGHIDDHBKCM-SPLOXXLWSA-N 386.831 4.411 30 1 GIEF CCOC(=O)[C@@H](C#N)[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587505310 LTHZHFRDSVBRHH-YKSBVNFPSA-N 389.451 4.129 30 1 GIEF N#Cc1c(N)nc(Sc2ccccc2N)c(C#N)c1-c1ccc(Cl)cc1 20094495 RWJFELALMUYKGK-UHFFFAOYSA-N 377.860 4.461 30 1 GIEF C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@@H]3O[C@]312 27619197 LNIOBQJVCREXJD-YXVZSDRBSA-N 382.500 4.467 30 1 GIEF CC[C@@H](C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575436 UJKLXHUBMDNJOB-XINAWCOVSA-N 386.157 4.363 30 1 GIEF biogenic CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 82230787 LCLONUGBCWKLHY-MLDKVUMUSA-N 397.471 4.011 30 1 GIEF CC[C@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)s2)C1=O 138249670 LCZJDBPFUDKXOT-IBGZPJMESA-N 376.499 4.096 30 1 GIEF C=C(CCCC(C)=O)[C@H]1[C@@H]2CC(=O)O[C@@H](CC=C(C)C)C2=CO[C@@H]1OC(C)=O 165696887 CILYNFXVBBCMQY-QTPAZIJBSA-N 390.476 4.009 30 1 GIEF COc1ccc(C#N)cc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587728750 BDEQVTLQZMARTM-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1Br 587880174 SRUKQEWSBMNRSO-UHFFFAOYSA-N 397.099 4.466 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(CN=O)c1 587899624 GVFHHAXRGNXVBS-UHFFFAOYSA-N 380.625 4.483 30 1 GIEF CCCn1cnc2cc(C(=O)OC)cc(C#Cc3cc(Cl)ccc3OC)c21 587911540 KSWCUOHUPNFUNS-UHFFFAOYSA-N 382.847 4.295 30 1 GIEF C#Cc1ccccc1[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194782 RENJMVUKDUBTSJ-IEBWSBKVSA-N 393.792 4.203 30 1 GIEF CCCCN1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccc(C#N)cc3)N2C1=O 13527942 APRRYVXAPDLUIH-IRLDBZIGSA-N 398.466 4.118 30 1 GIEF Cc1ncc(CO)c(/C=N/Nc2nc(Cl)c(Cl)c(Cl)c2Cl)c1O 13556333 DJZFFNRHLVYPDB-QBROUFQSSA-N 396.061 4.043 30 1 GIEF CN(C)Cc1cc(C(=O)/C=C/c2c(F)cccc2Cl)cc(CN(C)C)c1O 25978817 ODFFWUKIHHWKTC-CMDGGOBGSA-N 390.886 4.204 30 1 GIEF C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28953348 MFLDCXKKCZRFBU-JPYJTQIMSA-N 379.504 4.002 30 1 GIEF N#Cc1ccccc1[C@@H]1OC[C@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242379 SMPANMCXFZXSLU-KZPAABSRSA-N 378.428 4.167 30 1 GIEF COc1ccc2c(c1)/C(=N\OCCN1CCCCC1)c1c-2cnc2ccccc12 64553509 XNYOXLFGJXQVPI-SHHOIMCASA-N 387.483 4.479 30 1 GIEF Cc1cc(CNCCCC[C@@H](Cc2ccc(F)c(C)c2)C(=O)NO)ccc1F 71329590 WQTHRWCRLJXXGF-IBGZPJMESA-N 390.474 4.206 30 1 GIEF N#Cc1nc2nc(-c3csc(-c4cccc(Cl)c4Cl)n3)[nH]c2nc1C#N 587015199 GFRDFDABZDBVRR-UHFFFAOYSA-N 398.238 4.194 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@H]1[C@]1(CC#N)CC(=O)c2ccc3c(c2O1)CCCC3 587517816 VUNURNMJHVKIFL-CVDCTZTESA-N 396.487 4.192 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](F)C#N)N1 587716724 DTTBDFZYAQNANE-CNOZUTPLSA-N 377.232 4.228 30 1 GIEF N#Cc1ccc(Nc2nccc(OCc3ccc(Br)cc3)n2)cc1 1772597297 AYPRMFWUBUDINJ-UHFFFAOYSA-N 381.233 4.433 30 1 GIEF COc1ccc(-n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)cc1 3818757 SLARRDVFWGBXGX-NTEUORMPSA-N 385.423 4.220 30 1 GIEF Cc1cc(CCC(=O)O)ccc1-c1noc(-c2ccc(OC(C)C)c(C#N)c2)n1 14978140 MYXSLNKSJWBHRW-UHFFFAOYSA-N 391.427 4.388 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cccc(Cl)c1Cl 40954826 MBWSTJUPKUREOQ-ABKXIKBNSA-N 380.271 4.380 30 1 GIEF O=[N+]([O-])c1ccc(N/N=C2/C(c3ccc(Cl)cc3)=NN=C2C(F)(F)F)cc1 71333411 RULOOPNDLWVPLK-UCQKPKSFSA-N 395.728 4.437 30 1 GIEF CC(C)N(CCOc1nc2cccnc2nc1C#Cc1cccc(F)c1)C(C)C 72181523 JGKHGVCLHIRHIP-UHFFFAOYSA-N 392.478 4.061 30 1 GIEF Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C(C)(C)N(OCC#N)C2=O)c(C)c1 103181824 KTKOVAPAYIFYFF-UHFFFAOYSA-N 398.503 4.378 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1F 587917080 AAMQGOHKHBHZSC-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF COC(=O)[C@H]1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)C[C@@H]2CC[C@H]1N2C 13491013 ZOIJNZDRMQITDU-LIONHTAISA-N 387.523 4.410 30 1 GIEF Cc1ccc(S(=O)(=O)/N=C(\Nc2ccc(Cl)cc2)NC(C)(C)C)cc1 146211797 WOONCZIEXCOTGU-UHFFFAOYSA-N 379.913 4.193 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1[N+](=O)[O-] 587880221 UBSKUOHPNOLPCI-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF CC=CC=CC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@@]1(C)[C@H]2CC(=O)CCC=CC 2356653100 ARDVREJTYZXHCH-HUVFLSCGSA-N 398.499 4.231 30 1 GIEF CCCCCCCCCCc1cc2cn([C@H]3CC[C@@H](CO)O3)c(=O)nc2o1 14141016 PCHKZDPUDNZFHP-RBUKOAKNSA-N 376.497 4.343 30 1 GIEF COc1nccc(-c2ncn(Cc3cccc(C#N)c3)c2-c2ccc(F)cc2)n1 40957889 RRLSPIJQPKXPLP-UHFFFAOYSA-N 385.402 4.075 30 1 GIEF C=C(CC)C(=O)c1ccc(OCC(=O)NCCCCF)c(Cl)c1Cl 84669185 AIJLESNRNUBGIJ-UHFFFAOYSA-N 376.255 4.387 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169361320 NKAVNSUWKMRUEF-NDUHRLLKSA-N 397.559 4.232 30 1 GIEF C=CC(C)(C)c1cc2c3c(c4c(c2oc1=O)C(C)(C)[C@@H](CO)O4)C=CC(C)(C)O3 238785553 BUYHUTPMABYKGM-MRXNPFEDSA-N 396.483 4.472 30 1 GIEF COc1cccc([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1 587736023 YCFOWJPGKHECQX-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1cocn1 587879644 YBPMCCKJWKRSLH-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2c[nH]c3ncccc23)C1=O 1772646988 MCEYIKOAXCOGFJ-WJDWOHSUSA-N 391.452 4.107 30 1 GIEF Cc1ccc(OC2CCN(c3c(C#N)cnc4c(F)cc(F)cc34)CC2)cn1 1772648424 SXUWOYSHRDUBTM-UHFFFAOYSA-N 380.398 4.136 30 1 GIEF C=NC(C)(C)[C@@H]1CC[C@](C)([C@@H]2CC[C@](C)(N=C)[C@@H]3CC[C@](C)(N=C)[C@H](O)[C@H]32)O1 2356488382 KIDCZDGCDOAZDY-UYRHJEOJSA-N 389.584 4.119 30 1 GIEF CC=CC=CC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@@]1(C)[C@@H]2CC(=O)C=CC=CC 2356673699 MQYHPTFEDLOBGS-ZTCOLXNVSA-N 396.483 4.007 30 1 GIEF CC(C)(C#Cc1ccc2[nH]c(=O)[nH]c2c1)N1CCC(Cc2ccc(F)cc2)CC1 28227686 RSOAZPUSESOBKJ-UHFFFAOYSA-N 391.490 4.080 30 1 GIEF N#Cc1cccc2nc(-c3cc(Cl)cc(I)c3)[nH]c12 587182361 IMSGJZMOMGAXRZ-UHFFFAOYSA-N 379.588 4.360 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1N=c1[nH]c(C(=O)O)cs1 587920609 JJVJXSNDFPLRCR-UHFFFAOYSA-N 384.844 4.069 30 1 GIEF CN[C@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C 2356462410 QMJBXYCYYGJONN-BSBGWWAOSA-N 385.592 4.349 30 1 GIEF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]5(C(C)=NO)[C@@]4(C)CC[C@@H]32)C1 2356745100 DQUBYFKUBFHVEG-QGZPSTLZSA-N 387.520 4.479 30 1 GIEF O=c1[nH]c2ccccc2nc1-c1ccccc1NC/C(O)=N/CCc1ccccc1 3045645 WDKLGGLNQAJUGO-UHFFFAOYSA-N 398.466 4.201 30 1 GIEF N#Cc1ccc(NC(=O)c2nsc(-c3ccccc3)c2Cl)c(C(=O)O)c1 28887089 RIUSGUNKRQJAIY-UHFFFAOYSA-N 383.816 4.286 30 1 GIEF CC1=CC2=NC[C@@H](C(=O)c3ccc(OCc4ccc(C#N)cc4)cc3)CN2C=C1 43077885 GQGSMMUEHSQBQK-OAQYLSRUSA-N 383.451 4.124 30 1 GIEF N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12 587888122 ICFHHFAHZMINJQ-UHFFFAOYSA-N 394.261 4.124 30 1 GIEF CC(=O)S[C@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@]21C 17147101 LKDYVUDIVKQQJE-KPKYYQPRSA-N 376.518 4.072 30 1 GIEF COc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1 40972505 YARGYVFOKPNGNC-UHFFFAOYSA-N 385.402 4.075 30 1 GIEF CCCCCCCCCCCCCCNC(=O)[C@H](CO)NC(=O)C(C)(C)C 43025531 XGGPINORJIFMRE-IBGZPJMESA-N 384.605 4.327 30 1 GIEF C=CCOC(=O)N[C@@H]1CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O 587104116 NFMAKWYNKJGKMS-CQSZACIVSA-N 384.435 4.216 30 1 GIEF N#Cc1c(-c2cccc(I)c2)[nH]c2cccc([N+](=O)[O-])c12 587645666 HBMAMGMJXFOXMH-UHFFFAOYSA-N 389.152 4.219 30 1 GIEF COc1cc2c(cc1OC)[C@H]([C@H](C=O)c1nc3ccccc3s1)N(C)[C@@H](C)C2 962622615 CDPHRNINFNFJRG-UYTHQXMGSA-N 396.512 4.214 30 1 GIEF CC(=NNC(N)=S)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356517184 AKPCCIPQFSCLFK-VTPICIAFSA-N 389.609 4.135 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=CCC[C@@]43C=O)[C@@]1(O)CC[C@H]2c1ccc(=O)oc1 2356784352 OGRRGFHZNDEDJU-FCMACYBESA-N 382.500 4.226 30 1 GIEF C=C(CCC=C(C)C)[C@@H](O)Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 15120688 VGLKZKNLQQGYHR-SFHVURJKSA-N 382.456 4.240 30 1 GIEF biogenic CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(C#N)cc1 29547306 FJKARPOGTVIQKB-SFHVURJKSA-N 393.541 4.480 30 1 GIEF CCCCCCCC/C=C1/C[C@@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800443 NVDNKALVXGGYJL-QFXXMJIKSA-N 388.504 4.127 30 1 GIEF CC(C)c1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C#N)n3C)cc2)cc1 34948754 AXMPUJAZUBSBOV-UHFFFAOYSA-N 379.485 4.488 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CCNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 36188771 JGGMMVXRXBIZQV-OSWCTULTSA-N 386.580 4.160 30 1 GIEF CC1(C)CC(=O)C2=C(C1)NC(c1cnccn1)=N[C@@H]2c1ccc(F)cc1Cl 45374983 IPVVJPVUCVWSKW-GOSISDBHSA-N 384.842 4.003 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)[C@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@H]12 82051383 RNTVEMBMXUXGLJ-JRKCCVPESA-N 397.559 4.355 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(CC1)CN2 587884297 IQJYKENSGHJNHI-UHFFFAOYSA-N 385.294 4.161 30 1 GIEF CC[C@@]1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(Cl)c2)C1=O 13559371 BEVQOYNWYZWLQB-HXUWFJFHSA-N 390.888 4.380 30 1 GIEF C[N+]1(CCO)[C@H]2CC[C@@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 101505064 HWQNEOLBBSKQSE-QGEKHRGOSA-N 375.536 4.266 30 1 GIEF COc1cc2c3c(c1)O[C@]1(CCC[C@]1(C#N)Cc1ccc(F)cc1)[C@@H](C2)C3=O 587429451 UDPCUGSVOMEZKV-CDNPAEQRSA-N 377.415 4.257 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc2cnccc2c1 587876811 OHJSXDGQSOPUPF-UHFFFAOYSA-N 383.278 4.446 30 1 GIEF CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885740 CRCVITMGVOYELS-UHFFFAOYSA-N 376.283 4.493 30 1 GIEF CCOc1ccc2[nH]c3cc(NC(=O)c4cccc(C#N)c4)ccc3c(=N)c2c1 1772628449 JTCGJWQNYZMRSF-UHFFFAOYSA-N 382.423 4.323 30 1 GIEF CCCCCCCCCCC[C@H](CC1=C[C@@H](O)C=C(OC)[C@@H]1O)OC(C)=O 1857553569 OZUWPSXZAKBEHP-KCZVDYSFSA-N 382.541 4.421 30 1 GIEF CO[C@@H]1C[C@@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC[C@@H](C)C(=O)O)C1=O 2356557694 XWHPUGPMFIXLGT-BHIYHBOVSA-N 394.508 4.101 30 1 GIEF CCOC(=O)c1cccc(C2=CC(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)c1 36388316 ZENWDXGALOYDSV-LJQANCHMSA-N 380.440 4.411 30 3 GIEF CC1=C(OCCCCCCCCCCN2CCN(C)CC2)[C@@H](C)SC1=O 28137969 FQKDRZDEPUNZAC-LJQANCHMSA-N 382.614 4.307 30 1 GIEF C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1ccc(C(=O)OC)cc1 103543425 BIEZDBMPWVZTRR-LJQANCHMSA-N 381.428 4.011 30 1 GIEF CC1(C)Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2O1 587884219 FUJKQYZQQWKJMY-UHFFFAOYSA-N 388.294 4.417 30 1 GIEF C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Cl)cc3)N2C1=O 1626648 VLCLINDDXGXGCB-DYZYQPBXSA-N 380.856 4.322 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1 103868178 ADTIGVIIRRTKHU-WTNDLDAUSA-N 382.279 4.492 30 1 GIEF C=CCn1nc(C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C 587754157 CXXYLXJBTSTZOJ-YPMLDQLKSA-N 378.289 4.211 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=CC(=O)C=C2C(C)(C)C)N1 587823875 SBYXZHXRPXWDMC-WYRIXSBYSA-N 378.285 4.429 30 1 GIEF CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3cc(F)cc(F)c3)cc2)C1=O 61921089 SXYWNFZJJWXSFR-UHFFFAOYSA-N 384.378 4.273 30 3 GIEF N/C(=N\c1cccc([N+](=O)[O-])c1)SCC(=O)c1ccc(Cl)c(Cl)c1 68583868 FHEIFUXMPRBVRZ-UHFFFAOYSA-N 384.244 4.464 30 1 GIEF biogenic COc1cc(/C=C\c2nc3cc(Cl)nc(C#N)c3[nH]2)ccc1Br 586977570 QXAUIMFJUBJEHU-HYXAFXHYSA-N 389.640 4.424 30 1 GIEF Cc1cc([C@@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F 587717494 LCFLBMYPBSNTAV-BBATYDOGSA-N 380.232 4.012 30 1 GIEF N#Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl 587891695 DZLOXLZDVGINGE-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF O=C(OCCCc1ccccc1)c1cc(/N=C/c2cc(O)ccc2O)ccc1O 27989099 CQFPLJXXCPMUBR-BUVRLJJBSA-N 391.423 4.344 30 1 GIEF O/N=C(\NCC1CCCCC1)c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1 72101440 QGJPACQVCBNTBI-UHFFFAOYSA-N 391.475 4.365 30 1 GIEF N#Cc1cc(F)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1 587558430 SDONAIHRZKNPSU-WIYYLYMNSA-N 379.318 4.245 30 1 GIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587889090 VKCPNRKLZPZTKD-UHFFFAOYSA-N 383.278 4.439 30 1 GIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])cc1OCC 587900706 PVLQZXZSAKJBCY-UHFFFAOYSA-N 375.808 4.454 30 1 GIEF O=C(Nc1cccc(C#Cc2ccc3nccn3n2)c1)c1cc2ccccc2o1 1772617557 GXCSUVBPKJBUPR-UHFFFAOYSA-N 378.391 4.128 30 1 GIEF Cc1ccc(-c2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)n2C)cc1 898519 ITCMPPBILOAKCR-UHFFFAOYSA-N 397.529 4.071 30 3 GIEF aggregator C=CCN(C)CCCCCCOC1CCN(C(=O)c2ccc(F)cc2)CC1 13519726 WNSWHJDIWSRBGI-UHFFFAOYSA-N 376.516 4.125 30 1 GIEF CN(C)/C(N)=N/c1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1 13727703 KXLWSFHVIJCNCX-UHFFFAOYSA-N 375.542 4.014 30 1 GIEF C=C(C)[C@H]1Cc2c(ccc(C(=O)[C@H]3CCOc4cc(OC)c(OC)cc43)c2O)O1 14688431 PNGWMVLNWUQYJN-SCLBCKFNSA-N 396.439 4.038 30 1 GIEF biogenic C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(C#N)cc4)[C@@H]3C[C@H]12 103203015 OJIBJWGRLULSGL-JOENRTBJSA-N 379.456 4.028 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(C#N)cc2F)N1 587724172 FFJGIBJWVQTSMT-MGNBDDOMSA-N 377.232 4.397 30 1 GIEF CC=Cc1cc2c(cn1)C(=O)[C@]1(C)OC(=O)[C@H](C(=O)CCCCCCC)[C@@H]1C2 2356378567 OYPJBWUSPIIITL-GREBRCKQSA-N 383.488 4.331 30 1 GIEF CC1(C)CC(O)=C(/C(S)=N\c2ccccc2)/C(=N\CCN2CCOCC2)C1 13482873 PQEIJYCASHAJMS-XLNRJJMWSA-N 387.549 4.052 30 1 GIEF Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)CNCc3ccc(C#N)cc3)C[C@@H]1O2 95556714 APYHOIIVUFRATC-MPHOGZCYSA-N 390.483 4.190 30 1 GIEF O=C1C[C@H](c2ccccc2)CC(O)=C1Sc1nc(O)cc(C(F)(F)F)n1 299831512 JHBHIQFPFBQGFV-SNVBAGLBSA-N 382.363 4.209 30 1 GIEF CSc1ccc([C@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587847691 VEBWCJYTNWHMBA-VOJFVSQTSA-N 394.309 4.287 30 1 GIEF CC[C@H](O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587883139 YHGHBPBYPDANGF-IBGZPJMESA-N 376.283 4.147 30 1 GIEF CCOC(=O)C(F)(F)Oc1cccc(C#Cc2cc(Cl)ccc2OC)c1 587914389 DGYCHKQRVAZAMT-UHFFFAOYSA-N 380.774 4.283 30 1 GIEF CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccccc1Oc1ccc(C#N)cc1)NCC2 962927501 RODDYKDPYKVRQK-DEOSSOPVSA-N 397.478 4.287 30 1 GIEF CN1CCN(c2cccc(NC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)c2)CC1 45201696 NKELOBFMIMOHHQ-UHFFFAOYSA-N 396.494 4.229 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccc(C)nc1OCc1ccccc1F 72101606 XFBFDELYUWQIKP-UHFFFAOYSA-N 395.434 4.042 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)cc1Cl 103192895 PRAAQCXARDMQPA-BYWZACNXSA-N 395.286 4.368 30 1 GIEF C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 152844244 QMLUDLJUOLTINT-BAMDWCRZSA-N 386.532 4.382 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](F)C#N)N1 587716732 DTTBDFZYAQNANE-VQTKTOELSA-N 377.232 4.228 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3O[C@@H](CC#N)C[C@H]32)N1 587729990 DYOABMDPHMHOBK-XVLIEQCJSA-N 393.300 4.189 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CCCN2)s1 587897481 FVBDKMJDSFDVMP-QGZVFWFLSA-N 393.339 4.190 30 1 GIEF CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 2063673 BBYRIVDZEPWWFW-QWODIWHTSA-N 385.460 4.465 30 1 GIEF CCCCCCCN(CC)CCC[C@@H](O)c1cccc(NS(C)(=O)=O)c1 43334980 QDJRYVDHLQOPBX-HXUWFJFHSA-N 384.586 4.164 30 1 GIEF CCn1ccc2cc(/C(=N/OC(C)=O)c3ccc(OC)c(OC)c3OC)ccc21 45301552 HCUKNUCYUUCCRZ-ATJXCDBQSA-N 396.443 4.003 30 1 GIEF Cc1ccc(/C(=N/O)N[C@H]2C[C@@H](C)CC(C)(C)C2)c(OCc2ccccn2)n1 72185806 VDVAGAYYBNQXPL-QAPCUYQASA-N 382.508 4.304 30 1 GIEF N#Cc1cc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2cc1C(F)(F)F 586996486 GLKPAULVPKAGMR-CQSZACIVSA-N 396.166 4.298 30 1 GIEF CC1(C)[C@H](CC#N)C[C@@H]1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962715859 POWLWQHBGQPPMR-NNCNQWFCSA-N 398.400 4.235 30 1 GIEF C[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1 45291264 YIDBEUCIZSHDKE-MLJJTEGQSA-N 392.528 4.016 30 1 GIEF Cc1ccc(C(=O)CSc2nc(N)c(C#N)c(-c3ccsc3)c2C#N)cc1 53242797 SHHUZHMAFAJBDG-UHFFFAOYSA-N 390.493 4.419 30 1 GIEF COc1cccc(/C=C/C(=O)/C(CC(=O)O)=C(O)/C=C/c2cccc(OC)c2)c1 102896121 LZSAPLSHZZDBBO-FKIMYGTDSA-N 394.423 4.286 30 1 GIEF CC/C=C1\C(=O)[C@]2(C(=O)c3ccccc3)C[C@@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 169350626 VDSYKNKWFOBZEA-PJHJGUINSA-N 380.484 4.329 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccccc2F)N1 587729013 UOAOCJAISCQRNE-BBATYDOGSA-N 377.232 4.419 30 1 GIEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C=Cc3ccccc3)[C@@H]21 2356422701 SLXJZNZUAGREQY-CHCBBUOYSA-N 384.516 4.366 30 1 GIEF CC(=O)OC[C@@H]1C[C@]2(C)[C@H](OC(=O)C=C(C)C)CCC(C)(C)[C@@]2(C)[C@]12CO2 2356528780 HRDYCTWTALCFJU-RNPPMORTSA-N 378.509 4.049 30 1 GIEF CC[C@H](C)C[C@H](C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356566452 HPXFIIBNZHDRNG-FZKCQIBNSA-N 380.481 4.203 30 1 GIEF CC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)C(=C(O)C(C)C)C(=O)C(C)(C)C2=O 2356670932 IHVZSYWNXZSPFS-NYHFZMIOSA-N 376.493 4.173 30 1 GIEF O=[N+]([O-])c1cc(/C(O)=N/Cc2ccccc2Cl)ccc1NC[C@H]1CCCO1 4660498 LQAVUKPDLQDQDC-OAHLLOKOSA-N 389.839 4.344 30 1 GIEF O=C([C@@H]1O[C@@H]1c1ccc(Br)cc1O)C12CC3CC(CC(C3)C1)C2 5540331 WVPPKANAXCRNKN-VLVVRFBJSA-N 377.278 4.380 30 1 GIEF C=CCc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](C)O2 15211359 BVNKWNRETUIZFZ-XCLFUZPHSA-N 386.444 4.351 30 1 GIEF biogenic,in-vitro COc1ccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c(O)c1OC 40378988 PNLHWFCWNHCCLL-UHFFFAOYSA-N 386.403 4.268 30 1 GIEF N#Cc1ccc(-c2nc(NCc3ccccc3)ncc2C(=O)N2CCCCC2)cc1 82158877 AOGSNIAICOXWGV-UHFFFAOYSA-N 397.482 4.253 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@H](c2ccc(C)cc2)C1 87723304 MOEBYVAWAFLVIS-KRWDZBQOSA-N 388.305 4.345 30 1 GIEF Cc1cccc(C)c1Nc1ccc(C(=O)N(C)CCCCCC(=O)NO)cc1 118365337 FABRWRJWHDJFNN-UHFFFAOYSA-N 383.492 4.185 30 1 GIEF CC1=C(C(=O)CC(C)C)O[C@@H]([C@]2(O)Oc3cccc(C)c3C2=O)[C@@H]2[C@@H](C)CC[C@H]12 238757107 BUBPXJDSIOFMJL-HCEVFFAKSA-N 398.499 4.209 30 1 GIEF CC[C@@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885115 WHIMJJOAMWXWRX-LJQANCHMSA-N 376.283 4.147 30 1 GIEF C=C1[C@@H](N(C)C)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 2356618136 GNRVDDAXIDKEFJ-ZIJANGFLSA-N 385.592 4.446 30 1 GIEF C[C@@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC=O)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356630085 BRKREXSOPCTPTI-KYOZTNQKSA-N 386.580 4.014 30 1 GIEF C=C(C)[C@H]1CC(=O)c2c(O)c(C(C)C)c(OC)c(O)c2[C@]1(C)CCC(=O)O 14817255 ITAFFLUPVGOBTE-XUSGNXJCSA-N 376.449 4.131 30 1 GIEF biogenic CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1c1ccc(O)cc1 49052680 YAURGAWHOGZLGR-UHFFFAOYSA-N 389.333 4.034 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@H](CO)N1C(=O)c1cccc(F)c1 95871862 VGQBVJHJJAHLBS-VJBWXMMDSA-N 390.458 4.276 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3CCCCO3)cc2)cc1 113411513 XRRBKVJVCFEACQ-CLOONOSVSA-N 391.511 4.101 30 1 GIEF CC(=O)O[C@]1(C)[C@@H](OC(=O)C/C=C(/C)O)CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]12 238770022 DUYFFLWLBXAJRY-BJLJQTLOSA-N 392.492 4.188 30 1 GIEF CN(C)c1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C#N 587569507 GFQVGHWXJZGOHD-OFNKIYASSA-N 386.407 4.033 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587734648 SGAMGZOAHRKQNG-JEOXALJRSA-N 389.268 4.266 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](CCc2ccc(CC#N)cn2)N1 587768397 CRGGWPLBPVAMCO-BUXKBTBVSA-N 388.284 4.257 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)ccnc1Cl 587881705 XRGBTHBSQGIHAU-UHFFFAOYSA-N 388.081 4.406 30 1 GIEF C=CC[C@@H]1CCCC[C@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963142008 LLGMISPKZUUFDD-WAWZGNHOSA-N 392.521 4.351 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1C[C@@H]1O[C@]1(C)CCC=C(C)CCC[C@H](C)[C@H]2OC(C)=O 2356507919 KSMMWIWWLQEPOL-MIFBDHBWSA-N 376.493 4.110 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@]1(C)Oc2oc3ccccc3c(=O)c2C[C@@H]1O 2356625292 HFSYZZHJCCXGHB-IZIIKQMZSA-N 398.499 4.291 30 1 GIEF CCCCCCCCCCc1cc2cn([C@H]3CC[C@H](CO)O3)c(=O)nc2o1 42784672 PCHKZDPUDNZFHP-RTBURBONSA-N 376.497 4.343 30 1 GIEF C#Cc1ccc2c(c1)C(c1ccccc1)=NCc1c(-c3nc(C(C)C)no3)ncn1-2 95587531 DXICIZZTOHEULQ-UHFFFAOYSA-N 393.450 4.378 30 1 GIEF CCC/N=c1\c(N/C(O)=N/c2ccc(OC)cc2OC)c(O)oc2ccccc12 103655226 PZLLRCGYDVGCCY-PYCFMQQDSA-N 397.431 4.124 30 1 GIEF C=CC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 169728005 QPOYSYKHNGGRMM-IRLDBZIGSA-N 381.451 4.362 30 1 GIEF C=C(C)C(=O)O[C@H]1CC=C2C(=O)c3occ(C)c3[C@@H](OC(=O)C(=C)C)[C@]2(C)[C@H]1C 238761124 PUUCYYLBLCWVCJ-IXEPNJCASA-N 398.455 4.405 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587793400 DWUGVRGUPNYTLX-WHWRDJHUSA-N 384.289 4.093 30 1 GIEF Cc1nc2ccccc2c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O 587889368 YLJNPKZXTQVVDB-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(N[C@@H](C)C(=O)NCC(C)C)c1 587905352 RNRRGFYZOFQENH-INIZCTEOSA-N 384.907 4.321 30 1 GIEF CN(C)c1cccc([C@]2(CC#N)c3ccsc3CCN2Cc2cccn2C)c1 962377680 XKAQGGRWAVOMNC-HSZRJFAPSA-N 390.556 4.368 30 1 GIEF C=CCOc1ccc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963236929 SUUCNUMCOVYMIB-FPOVZHCZSA-N 394.858 4.141 30 1 GIEF CSc1cccc(N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)c1 1772606874 XWOQGICFOJGPSI-UHFFFAOYSA-N 394.431 4.276 30 1 GIEF Cc1nc(-c2ccccc2)sc1-c1nnc(S)n1/N=C/c1ccccc1O 1857590987 QJXZYUTTXVAXCV-RGVLZGJSSA-N 393.497 4.254 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(=O)CC)C(C)=CCCC(C)=CCC[C@]3(C)O[C@H]3C[C@H]12 2356394673 FJMHBWMXAUXHCS-JQXAWIDASA-N 388.504 4.420 30 1 GIEF C[C@H](C(=O)NO)N(Cc1ccccc1Cl)C(=O)Nc1cccc2ccccc12 10450265 YWTHXFCZXONJKT-CQSZACIVSA-N 397.862 4.421 30 1 GIEF CC(C)(C/C=C1\C[C@H]2C[C@@H](O)[C@H](C#C[C@H](O)C3CCCCC3)[C@H]2C1)CC(=O)O 27726971 ZKMBWOBWWNASJQ-XWBXJPFHSA-N 388.548 4.155 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cccc(OC)c12 101659500 TWUFGLWMAXGSGS-ODLFYWEKSA-N 397.402 4.025 30 1 GIEF CC[C@@H](C)CN(CC)Cc1c(C(C)(C)C)nc2cc(/C=C/C(=O)NO)ccn12 145116660 BUIODEXPILALCP-ZNFPLGDCSA-N 386.540 4.018 30 1 GIEF N#CC[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567742 BPIXUZCCRQSDPS-UGKGYDQZSA-N 375.355 4.302 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Cl)cn2c1 587890863 FHWXAHZMKCXDOM-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF O=C1C=CN(Cc2ccc(Cl)cc2Cl)C(=O)[C@@H]1Cc1ccc(F)cc1 957654793 WOBYLTWJJUNJBC-MRXNPFEDSA-N 378.230 4.416 30 1 GIEF CCOC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)c2ccc(C#N)cc2)C=C1C 2356479954 KECYXFXLEPKNLR-PWRODBHTSA-N 382.504 4.096 30 1 GIEF CC(=O)OCC=C(C)CC[C@@H]1O[C@]1(CO)CCC[C@@H](C)C(=O)C=C(C)C(C)C 2356488515 PKKRYMVSMVOUNK-LEOXJPRUSA-N 394.552 4.384 30 1 GIEF CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(C)(=O)=O)CC[C@@H]12 49112505 JVRMXSLQUSKBCI-OKSLILNBSA-N 378.534 4.156 30 1 GIEF COc1ccc([C@H]2CC(=O)C(/C=N/CCc3ccccc3)=C(O)C2)cc1OC 104703463 MVKSBZYPWDXPCS-LSPPGFKNSA-N 379.456 4.276 30 1 GIEF CC(C)(C)OC(=O)NC(=N)c1cccc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c1 587204401 VACWKGKELRIGGD-UHFFFAOYSA-N 396.838 4.000 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(I)cccc1OC 587917248 DEYCPZKLKBKHGU-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF CC[C@@H](C)C(=O)O[C@@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356364845 AFCSUOXCXZGHKG-DMZKTXOQSA-N 386.444 4.108 30 1 GIEF CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C=Cc3ccccc3)[C@H]21 2356422702 SLXJZNZUAGREQY-WJUYYZSVSA-N 384.516 4.366 30 1 GIEF COc1ccc(O[C@@H]2C=C[C@@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 13783136 XDNWUNRAOAKWIA-GMKZXUHWSA-N 392.495 4.108 30 1 GIEF COc1cc([C@@H]2C=C(c3ccc(N)cc3)N=C(SCCCC#N)N2)ccc1O 103207071 BEQJLLXSZRQBQZ-SFHVURJKSA-N 394.500 4.061 30 1 GIEF Cc1ncc([N+](=O)[O-])n1CCOc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 169312708 LPSQPURCHSCWSH-NYYWCZLTSA-N 395.390 4.214 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C 299804806 XOISNQGKACZMII-IKQWSSABSA-N 386.580 4.016 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C)CC2)cc1Cl 587899986 IKYDGGBLJIJRHP-UHFFFAOYSA-N 375.299 4.154 30 1 GIEF COc1cc(OC)c(/C=C/C(=O)c2cc3c(cc2OC)OCS3)c(OC)c1 114996579 UQIFNYQRKNLSCT-AATRIKPKSA-N 388.441 4.059 30 1 GIEF CCCCn1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)c2cccc(OC)c21 169344592 XIUCFEYWPYLZJF-OCKHKDLRSA-N 379.412 4.477 30 1 GIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 169369728 MYSVBLKFHOXPIV-WARKTWFCSA-N 376.493 4.014 30 1 GIEF Cc1cc(Cl)ccc1C#Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1 587067362 WFCYIGFQMJQWIF-UHFFFAOYSA-N 389.636 4.385 30 1 GIEF N#Cc1ccc(Oc2cc(F)cc(N3Cc4ccccc4S3(=O)=O)c2)cc1 1772588625 AEESKWDRFZVEKJ-UHFFFAOYSA-N 380.400 4.199 30 1 GIEF C=C1CC[C@@H]2[C@]3(C)CC=C4[C@H](C(C)C)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]2(C)[C@@H](O)[C@@H]1O 2356522618 NGAYUCRULVOMER-NQTVBVAHSA-N 388.592 4.470 30 1 GIEF CC=C(C)[C@@H]1[C@H](C=CC=C(C)C(C)=O)[C@@H]2C[C@H](OC)[C@](C)(O)C[C@@H]2[C@H]2O[C@@]12C 2356717080 GODAEQZGMJZPEP-BVYFSHRWSA-N 388.548 4.240 30 1 GIEF C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28952890 CDCNYUHLEORRSW-GHTZIAJQSA-N 379.504 4.146 30 1 GIEF CCCCCCCC(=O)N[C@H](COP(=O)(O)O)c1cccc(SC)c1 43947431 QIWIKOVXOWKKOE-MRXNPFEDSA-N 389.454 4.036 30 1 GIEF CNC(=O)/C(=N/OC)c1ccccc1Oc1cccc(Oc2ccccc2)c1 90162401 GJWIXJLNFFBERE-DARPEHSRSA-N 376.412 4.368 30 1 GIEF CCCCCCCCCCC/C(NCCCOC(C)C)=C1\C(=O)CNC1=O 169309165 GFATXTVWSQZNBV-VZCXRCSSSA-N 380.573 4.265 30 1 GIEF Cc1ccc(NC(=O)CSCCc2nc3cc(C#N)cc(Cl)c3[nH]2)cc1 586971120 UUILTJAWTUCOHI-UHFFFAOYSA-N 384.892 4.311 30 1 GIEF CC(C)(C)C(=O)N1CCN(C(=O)Nc2ccc(C#N)cc2)[C@@H](c2ccccc2)C1 653822833 NXMOJRLZSVALRU-HXUWFJFHSA-N 390.487 4.022 30 1 GIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 40874408 MYSVBLKFHOXPIV-GFYKMQRRSA-N 376.493 4.014 30 1 GIEF CCCC(=O)O[C@H](CC=C(C)C)c1cc(OC)c2c(c1OC)C(=O)C=CC2=O 72179648 WCIJGIYUAWYJRC-QGZVFWFLSA-N 386.444 4.380 30 1 GIEF CN1C(=O)/C(=C(/S)N(C)c2cccc(Cl)c2)C(=O)c2cc(Cl)ccc21 102187470 JOUGJHWGTHRZNY-OBGWFSINSA-N 393.295 4.430 30 1 GIEF CCOc1ccc(C#Cc2ccc([C@H](C)NC(=O)c3cncs3)cc2)cc1 113414138 XKNYQUFLKKMNCO-INIZCTEOSA-N 376.481 4.433 30 1 GIEF COc1ccc(C[S@](=O)c2cccc(C(=O)Nc3ccc(C#N)cc3)c2)cc1 220076373 PEZKOYRTGGBCQM-NDEPHWFRSA-N 390.464 4.127 30 1 GIEF C=C(CCCC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C2[C@H]1CC(=O)O[C@@H]2CC=C(C)C 238731034 CILYNFXVBBCMQY-IVOMFYJKSA-N 390.476 4.009 30 1 GIEF C=C1C(=O)O[C@H]2CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 299806952 MYSVBLKFHOXPIV-FCIYXJNOSA-N 376.493 4.014 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccccn2)nc1 587887239 GWFWAQRNSCVWOO-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF Nc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587892200 MVYUMYWQLLGZFF-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF COc1cc([C@@]2(C)NCCc3c(Cl)cc(Cl)cc32)ccc1OC[C@H]1CO1 963124504 QSCUHECZDUGAKS-JLTOFOAXSA-N 394.298 4.189 30 1 GIEF CC(=O)OC=CC(=COC(C)=O)[C@](C)(CC=C(C)C#CCC(C)C)OC(C)=O 2356620293 MHQRAJZYDRZVOC-QFIPXVFZSA-N 390.476 4.218 30 1 GIEF C/C(=N\NC(=S)Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 7039784 MYDPILOKDHVUKV-VCHYOVAHSA-N 393.266 4.068 30 1 GIEF N#Cc1ccccc1-c1ccc(Cn2cc(C(=O)O)c(=O)c3cccc(F)c32)cc1 45353758 JYIYOOSUXFWMHF-UHFFFAOYSA-N 398.393 4.426 30 1 GIEF CS/C(=N\C(=O)c1sccc1Cl)NC(=O)c1sccc1Cl 66066039 XEDUZELJYUTCAI-UHFFFAOYSA-N 379.315 4.406 30 1 GIEF C=C1C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 169369729 MYSVBLKFHOXPIV-KKGIGTKMSA-N 376.493 4.014 30 1 GIEF CCc1cccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1 220440651 UHPDJNKZEVRIHV-UHFFFAOYSA-N 397.431 4.248 30 1 GIEF O=C1Cc2cc(Cc3ccc(-c4ccc(F)cc4F)cc3)ccc2C(=O)N1O 299856603 CVVARHLYYGVUHG-UHFFFAOYSA-N 379.362 4.137 30 1 GIEF COc1ccc(SC[C@@H]2C(=O)O[C@@H]3C4=C(C)C(=O)C=C[C@]4(C)CC[C@@H]23)cc1 473113621 JREFCSMDUDGFKL-TZLLFPAYSA-N 384.497 4.201 30 1 GIEF C=CCc1cccc2nc([C@@H](C)NC(=O)c3cc4c(C)nn(C)c4s3)[nH]c12 587036987 CNUPFOTZJAVIDL-GFCCVEGCSA-N 379.489 4.039 30 1 GIEF CC(C)(C)c1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)no1 587877237 ZMYITOQKNMGBFV-UHFFFAOYSA-N 379.287 4.184 30 1 GIEF CCCCC[C@H]1O[C@H]1CC=CCC=CCC=CCCCC(=O)NS(C)(=O)=O 2356684551 UPGGGACSUDOHOT-UXHICEINSA-N 397.581 4.419 30 1 GIEF COc1ccc([C@@H]2C3=C(CCCC3=O)N=C3C(c4ccccc4)=C(C)NN32)cc1 101510446 WRRUVKWMINXRCD-HSZRJFAPSA-N 385.467 4.407 30 3 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 82230789 LCLONUGBCWKLHY-WGCBPTBDSA-N 397.471 4.011 30 1 GIEF CC(C)c1nn(C)c2c1[C@@](c1ccc(F)cc1)(c1ccc(CC#N)s1)NCC2 962922947 SPWWPFANASYTBZ-JOCHJYFZSA-N 394.519 4.248 30 1 GIEF C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccccc3)C(=O)CCC2)cc1 13587289 XQZBNVDKOIEJHQ-MRXNPFEDSA-N 387.483 4.208 30 1 GIEF CN(C)CC(C)(C)Cn1c(C2CCCCC2)nc2cc(/C=C/C(=O)NO)ccc21 72114600 GCTHPZHZCFBMIR-ACCUITESSA-N 398.551 4.190 30 1 GIEF C=CCN(C)c1nc(NCc2cccc(F)c2)nc(Oc2ccc(OC)cc2)n1 82067262 ORJYSTUZDDLAMV-UHFFFAOYSA-N 395.438 4.046 30 1 GIEF CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1n1cc(C2CCCCC2)nn1 96904727 DNRCXULLPXOXGG-NRFANRHFSA-N 377.444 4.009 30 1 GIEF Cc1cccc(N(C)C[C@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)c1 98084188 XUSNNPRYIULRKR-ZWUNQBBJSA-N 397.540 4.288 30 1 GIEF C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O 255285052 YRBVLOVGZCCAQL-MKGNOECXSA-N 380.484 4.146 30 1 GIEF N#Cc1ccccc1SCc1nc2ccc(I)cc2[nH]1 586965250 UUWKTMUOUPDJPP-UHFFFAOYSA-N 391.237 4.331 30 1 GIEF COc1cc(C#N)ccc1[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587732408 LNBFDWLKBVARCD-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CS)c(F)c1 587894565 PDSRECICYABTAW-UHFFFAOYSA-N 382.287 4.273 30 1 GIEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(/C=C/C(=O)O)cc1OC 587900416 PAMNGIIDZUASIH-BJMVGYQFSA-N 386.831 4.254 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1Cc1nc(C(=O)O)cs1 587920950 QGDQPNZXVXGBRI-UHFFFAOYSA-N 383.856 4.494 30 1 GIEF C/N=C1\S/C(=C/c2cc(C)n(-c3ccc(Cl)cc3F)c2C)C(=O)N1C 198310120 HRLYAAABGFNEGU-ZLHUZDNASA-N 377.872 4.419 30 3 GIEF CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N\OC[C@@H](O)COCc1ccco1 7998394 BGSGDWJKMVQQEV-QBRFEOMBSA-N 389.492 4.037 30 1 GIEF COc1ccc([C@H]2CC(=O)C(/C=N/c3ccc(OC)c(OC)c3)=C(O)C2)cc1 17950249 ZUFPEHMLLUAMFS-LJGKHRNASA-N 381.428 4.374 30 1 GIEF N#CCSc1ncccc1C(=O)NCCc1ccc(Oc2ccccc2)cc1 45368527 BRUHWUDDFXFKTL-UHFFFAOYSA-N 389.480 4.462 30 1 GIEF CCN1C(=O)C[C@@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@@H]1c1ccccc1Cl 587060609 BDYQGNXEUPAZRB-QRWLVFNGSA-N 389.846 4.037 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cccc(C#N)c2)N1 587729374 CKKNUQYAKISFNI-BLVKFPJESA-N 384.252 4.151 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(N(C)C)c(C#N)c2)N1 587752713 FIONEHNXQLPLAI-WYRIXSBYSA-N 388.284 4.149 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)cn2c(Br)cnc12 587912164 HMWDVBDWYKYFGR-UHFFFAOYSA-N 375.653 4.467 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3cccc(F)c3)cc1)C2 1772614516 JCLXYRYKVIAWAI-VXLYETTFSA-N 390.434 4.001 30 1 GIEF CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccccc2Cl)c1C#N 35087233 PEYCJJOAHXJXNU-UHFFFAOYSA-N 385.924 4.161 30 1 GIEF CCC1=C(O)c2c(oc(-c3ccc4c(c3)OCO4)cc2=O)C(CC)(CC)C1=O 102814833 SBMBCDIATAESJE-UHFFFAOYSA-N 382.412 4.355 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(=O)c3ocnc3C)cc2)cc1 113411572 HREVHHSTUJLVBP-QGZVFWFLSA-N 388.467 4.143 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)OCC(C)(C)C)cc1 587919820 YGCGXXWNGLGCFW-UHFFFAOYSA-N 392.904 4.500 30 1 GIEF CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356317239 ZPTTUFVORSZZFO-VWERRESFSA-N 390.495 4.357 30 1 GIEF CC1(C)OC(c2ccc(S(C)(=O)=O)cc2F)=C(c2cccc(Cl)c2)C1=O 13559396 WQCDATHWKUGFRW-UHFFFAOYSA-N 394.851 4.129 30 1 GIEF CCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O 34800405 RPRFSOIHPNXAHZ-JOCHJYFZSA-N 392.492 4.127 30 1 GIEF Cc1c2cc[n+](C)cc2c(C)c2c1[nH]c1ccc(O)c(/N=C(/C(=O)O)C(C)C)c12 40504561 RHYPLJPVNIHGFM-LKUDQCMESA-O 390.463 4.434 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 49049944 SRDYAWAEKAHCHN-LZWSPWQCSA-N 397.427 4.228 30 1 GIEF in-vivo CC(C)CNc1ccc2c(n1)C(=O)N([C@H](C)/C(O)=N/[C@@H](C)c1ccc(F)cc1)C2 82083531 XRUYRBRUSZNBFJ-LSDHHAIUSA-N 398.482 4.351 30 1 GIEF CC1(C)[C@@H](O)CC[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@@H]2COc1ccc2ccc(=O)oc2c1 85846641 WPRREBYWHYNORV-PCIFRVRHSA-N 398.499 4.154 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(-c3ccc(Cl)cc3)cn2)cc1 113409392 ZNPQBMLJSMEXHK-INIZCTEOSA-N 389.886 4.264 30 1 GIEF C[Si](C)(C[C@@](C#N)(Cn1cncn1)c1ccc(Cl)cc1)c1ccccc1 195871959 BYKMANOLJQRBLW-HXUWFJFHSA-N 380.955 4.009 30 1 GIEF COCCCN1CCc2ccc(OC)cc2[C@@]1(CC#N)c1cccc(C)c1C 961321450 JVCRZHGAVPCJAO-XMMPIXPASA-N 378.516 4.364 30 1 GIEF C=C(C)C/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(Cl)cc4)cnc3c12 71294324 QWPXZEAFNZGUKP-UHFFFAOYSA-N 382.876 4.059 30 1 GIEF COc1ccc(CSc2nc([C@H](C#N)c3cccc(F)c3)c(C)c(=O)[nH]2)cc1 103299808 LALFZVCPMDXDHN-GOSISDBHSA-N 395.459 4.174 30 1 GIEF COc1ccc(C/C=N/c2cc(O)c3cccnc3c2O)cc1Br 169730512 QDQDXCNCWUTSJG-DNTJNYDQSA-N 387.233 4.362 30 1 GIEF CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(F)cc(C(F)(F)F)c2)no1 473109204 QWRLLUJXVCSIKP-ZMOGYAJESA-N 382.317 4.304 30 1 GIEF C=CCc1cccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c12 587019077 FRMXDBNSPQXTAA-UHFFFAOYSA-N 390.468 4.297 30 1 GIEF Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F 587892699 CJDPJHLJQOKCAB-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF CC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894233 VRULPGMMNWQAMA-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF Cc1ccc(N=C2C(=O)Nc3ccccc32)cc1N=C1C(=O)Nc2ccccc21 653858788 YJOPEBOIPLJRGP-UHFFFAOYSA-N 380.407 4.141 30 1 GIEF CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(F)cc1 1857591222 FAODUNQERIIQMJ-KEBDBYFISA-N 389.456 4.015 30 1 GIEF CCO/N=C(\C)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1 26955117 ZJBUCBMFSDKTIK-XIEYBQDHSA-N 382.508 4.231 30 1 GIEF Cc1ccc2nc(NCCCNC(=O)Nc3ccccc3F)c(C#N)cc2c1 40011591 NNVPMIZKOXGFQO-UHFFFAOYSA-N 377.423 4.178 30 1 GIEF CC(=O)c1ccc(OCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1 82154616 JUCKFJREXMYWLJ-OUKQBFOZSA-N 389.407 4.396 30 1 GIEF CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(Cl)cc1 103194616 SUSSTVCXHIDOFR-XENKUQMPSA-N 392.908 4.015 30 1 GIEF CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507848 SZXROGMYZSMIKQ-HYBUGGRVSA-N 389.451 4.140 30 1 GIEF N#CC[C@]1(c2ccc(F)cc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570769 YGKRPRNGTXKEMX-SIKLNZKXSA-N 393.345 4.441 30 1 GIEF C=CCOc1c(-c2ccccc2)cc(O)n1-c1cnc(C)c(Br)n1 587939902 FCLPVVQJIVGUQO-UHFFFAOYSA-N 386.249 4.276 30 1 GIEF CC1=C2NC[C@H]3[C@@H]4CC[C@H](C(=O)NC(C)(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CCC1=O 26396765 WKVCWVDKNDNMPA-LBOBVIFKSA-N 386.580 4.206 30 1 GIEF COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Cl)cc1)C2=O 28520462 WGESXQGMCGSZOK-UHFFFAOYSA-N 382.224 4.130 30 1 GIEF Cc1cc([C@@H](O)c2ccccc2Br)nc(Nc2ccc(C#N)cc2)n1 72112965 FBCFFSPCJPVWBJ-SFHVURJKSA-N 395.260 4.245 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 299804807 XOISNQGKACZMII-PPJLCPOLSA-N 386.580 4.016 30 1 GIEF CCO/C=C(/C(C)=O)[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587346171 HLEMRTGADNALLO-HDHGMZARSA-N 384.403 4.158 30 1 GIEF CC(C)NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882200 OXCLCAXKJQEGSA-UHFFFAOYSA-N 389.326 4.202 30 1 GIEF Cc1ccc(-c2cc(C(F)(F)F)nn2CCc2ccc(C(=O)NO)cc2)cc1 1857641612 ODHVUSPRDGLBDO-UHFFFAOYSA-N 389.377 4.239 30 1 GIEF Cc1ccc(O)c(C(=O)C=Cc2cc(Br)cc3c2OCOC3)c1 2356736162 VNPPMVHBQZPIFM-UHFFFAOYSA-N 375.218 4.226 30 1 GIEF O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(-c3ccccc3)cc1)C2)NO 28951909 BVZHTKWRPZSTLC-UKTHLTGXSA-N 384.435 4.028 30 1 GIEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccccc1C(F)(F)F 29046056 LCTCBVZZHDWKBB-QGZVFWFLSA-N 382.769 4.450 30 1 GIEF CC1=C([C@H](C)c2cccc(Oc3ccccc3)c2)O[C@@H]2/C(=N/O)CCN2C1=O 38267677 FCRGQYVKIZANDE-JVIBOHDASA-N 378.428 4.275 30 1 GIEF N#C[C@H]1[C@@H](c2ccc(/C=C/c3ccccc3)cc2)[C@@H](CO)N1C(=O)C1CCCC1 95896051 NNSFSMGRSGXBAN-LKSULFPWSA-N 386.495 4.226 30 1 GIEF O/N=C(/c1ccc(Oc2ccc(-n3ccnc3)cc2)nc1)N1CCCCCC1 101806637 YBIYVAKPQHVFST-FLFQWRMESA-N 377.448 4.071 30 1 GIEF C=CCn1nc(C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C 587754155 CXXYLXJBTSTZOJ-MLCYQJTMSA-N 378.289 4.211 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc2ccnc(O)c12 587898675 KTHAPUBBOLEEFJ-UHFFFAOYSA-N 391.279 4.019 30 1 GIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nsnc12 587899268 ZPSYHJYGGCSIOZ-UHFFFAOYSA-N 390.295 4.017 30 1 GIEF CCCCNS(=O)(=O)c1cc(C)cc(C#Cc2cc(Cl)ccc2OC)c1 587918264 JNHZTOGHPGVRHL-UHFFFAOYSA-N 391.920 4.135 30 1 GIEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cc(F)ccc2F)O1 1772573019 LETYMEZFWSGGHO-QZTJIDSGSA-N 390.336 4.279 30 1 GIEF COc1ccc(C(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 2356829824 TXHJZYDSTVAQIG-UHFFFAOYSA-N 392.371 4.376 30 1 GIEF C=C(C)[C@@H]1Cc2c(ccc3c(=O)c(-c4cc5c(cc4OC)OCO5)coc23)O1 13462712 SXUMBHWIVWENNM-KRWDZBQOSA-N 378.380 4.077 30 1 GIEF biogenic CCCCCCCCCCCCCC[C@H](OC(C)=O)[C@]1(O)C(=O)C=C[C@H]1O 85584195 BZLYHECXGCSJJM-BAGYTPMASA-N 382.541 4.240 30 1 GIEF biogenic COc1ccc(/C=C2\CCC[C@H]([C@@H](NO)c3ccc(OC)cc3)\C2=N\O)cc1 102969611 LSPQAPMSPVMUIX-QEUZSNSGSA-N 382.460 4.438 30 1 GIEF CC(=O)OC[C@H](C)/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C 238759193 JIJBMACTNXVQDV-PTZIMETCSA-N 388.504 4.325 30 1 GIEF N#CCc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587878905 YIPHNZGYAMGRCY-UHFFFAOYSA-N 391.685 4.423 30 1 GIEF COc1cccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c12 587889274 XFYKUEFWRFEATI-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2[nH]ccc2cc1F 587896043 MXAHIGRXKBOFLO-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NCc2ccco2)cc1OC 587900141 INPBYTNDUKESHB-UHFFFAOYSA-N 395.842 4.280 30 1 GIEF C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12 1857559114 MHBOSHGVIXCCEU-DYESRHJHSA-N 397.858 4.114 30 1 GIEF COc1cc(O)c(Cc2c(O)cccc2O)c(O)c1C(=O)C=Cc1ccccc1 2356522472 INZGRPLRNMWDQV-UHFFFAOYSA-N 392.407 4.005 30 1 GIEF COc1cc(=O)c(CCC[C@@]2(C)O[C@H]2C(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)o1 2356871695 LMAVOYQMKQSSDQ-FCHUYYIVSA-N 399.443 4.449 30 1 GIEF COc1cc(=O)c(CCC[C@@]2(C)O[C@@H]2C(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)o1 2356871696 LMAVOYQMKQSSDQ-FGZHOGPDSA-N 399.443 4.449 30 1 GIEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(Cl)cc2)c1)C(=O)O 34875784 ZVCCFSVAFKRHDP-KWJZBXMYSA-N 375.852 4.313 30 1 GIEF C=C([C@H]1CC[C@H]2C(C)(C)CCC[C@]12C)[C@@H]1[C@@H](OC(C)=O)O[C@@H]2OC(=O)C[C@@H]21 40408343 RNRGYNNIISFTDF-IFEZDQECSA-N 376.493 4.210 30 1 GIEF CC(C)c1ccc(CS[C@@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1 40973427 MGQMBWGOPWCIRN-XOKHGSTOSA-N 381.563 4.011 30 1 GIEF COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1OC 84707991 OATNGAGGUUMTSY-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF C=C1[C@H](OC(=O)/C=C(/C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)C[C@@H]12 96054714 CFUPNMDNSQIWBB-XPEXZHCYSA-N 390.520 4.260 30 1 GIEF CN1c2ccsc2C(O)=C(/C=N/c2cccc(C(F)(F)F)c2)S1(=O)=O 101584934 FHIOMHQSKPJARB-UFWORHAWSA-N 388.392 4.176 30 1 GIEF 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(OC)c1 103203041 HAYDLFCUSAEJCC-SFOXMAJZSA-N 384.472 4.165 30 1 GIEF CC/C=C1/C(=O)[C@]2(C(=O)c3ccccc3)C[C@@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 169350625 VDSYKNKWFOBZEA-JAAXQRNXSA-N 380.484 4.329 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3cnc4c(F)cccc4c3N)nc2c1 587175932 CTSPNNVVZDGSNC-UHFFFAOYSA-N 382.196 4.134 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)O)c1Cl 587877324 DRFVWFQSOUYOTQ-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF C=C1C(=O)C[C@@H]2[C@@H]1CC[C@](C)(O)[C@@]13C=C[C@@](C)([C@@H]21)[C@]1(C3)C(=O)C[C@@]2(C(C)C)C[C@H]21 1857566785 POKAMKLLKRIFOG-BPGAHAGCSA-N 394.555 4.497 30 1 GIEF O=[N+]([O-])c1ccc(NC(=S)N/N=C(\c2ccccc2)c2ccc(O)cc2)cc1 1857610852 HVRKPHQVYDQQIW-ZBJSNUHESA-N 392.440 4.039 30 1 GIEF CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)C3(CCCCC3)O2)cc1 12352429 CNFJWHFRNQKWQV-UHFFFAOYSA-N 382.481 4.261 30 1 GIEF C[C@H](/C=C/C(=O)O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@@]21C 33820946 NFZQJIVASWKOGO-JMAHDSSHSA-N 384.516 4.158 30 1 GIEF CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1 45210041 RTWYJUWRFPYUHM-UHFFFAOYSA-N 395.444 4.295 30 1 GIEF C=CCN(CC=C)c1ccc([C@]2(CCN(C)C)Cc3ccccc3C(=O)O2)cc1 53230375 WQQCOMTYBPFZDK-VWLOTQADSA-N 390.527 4.425 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C\CC[C@]2(C)O 169340818 WMGWWFHPPNGBBT-UGDURMHYSA-N 376.493 4.014 30 1 GIEF Cc1cccc(C)c1[C@@]1(C=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587813136 BGCFWZWWVIOKLD-ORAYPTAESA-N 376.269 4.182 30 1 GIEF Cc1cccc(C)c1[C@]1(C=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813654 DJHIGEWNXGDKDW-ORAYPTAESA-N 376.269 4.182 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(C(=O)O)cnn1-c1cccc(Cl)c1 587911742 PJZSXUFJQRQYHF-UHFFFAOYSA-N 387.222 4.286 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(=O)C=C[C@H]2C(C)(C)CCC[C@]12C)COC(C)=O 2356448101 ORIDXAYUSMJEQA-ZWCUEREDSA-N 376.493 4.017 30 1 GIEF CCCCCCCCCC(=O)N1CC[C@@H](C[C@H](C)OC(=O)C(C)=CCO)C1 2356588429 UNCXCNVSSSSLAP-PMACEKPBSA-N 381.557 4.236 30 1 GIEF O=C1C[C@@H](c2ccccc2)c2c(O)cc(O)c(C(=O)/C=C/c3ccccc3)c2O1 13397194 XNMQCWKDPWDEMC-FLVLSHQESA-N 386.403 4.435 30 1 GIEF N#Cc1cccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)c1 28571966 GLTRXSIQLMYMDI-UHFFFAOYSA-N 377.400 4.329 30 1 GIEF Cc1ccc2nc(/N=C3\C(=O)N(CN(C)C)c4cccc(Cl)c43)sc2c1 45351109 VZVNHAZJVNJUJJ-XLNRJJMWSA-N 384.892 4.245 30 1 GIEF COc1ccc([C@H](C#N)[C@@]2(C)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)c(Cl)c1 587418385 GZJRLSTYSMTMIN-XFQAVAEZSA-N 383.831 4.171 30 1 GIEF Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1 587878284 VZERNQUWQQUESV-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF CCN(CC)S(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1 587918102 AJZVCHAHSZTWGR-UHFFFAOYSA-N 391.920 4.087 30 1 GIEF CN(C)c1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5849688 HNOMFYAYQFVBQM-UHFFFAOYSA-N 399.285 4.450 30 1 GIEF C#CCN1[C@H]2CC[C@@H](OC(=O)C(O)(C3CCCCC3)C3CCCCC3)[C@H]1CC2 169336903 ODOCALRSOCEXBM-YPAWHYETSA-N 387.564 4.050 30 1 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@@H]1CC(=O)[C@H]2[C@H](C)OC(C)=O 238749037 CFUPNMDNSQIWBB-WKDHTKQTSA-N 390.520 4.260 30 1 GIEF N#Cc1cc(NS(=O)(=O)c2ccccc2C(F)(F)F)ccc1C(F)(F)F 584596857 LSXWEOXYPLEWCW-UHFFFAOYSA-N 394.296 4.397 30 1 GIEF C[C@H](Oc1ccc(C#N)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1 587191486 PUUQQJQJFBYZEH-VIFPVBQESA-N 387.193 4.245 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1cc(OC)cc(OC)c1)CC2=O 587466664 AWCZIDBTZAXETR-JOCHJYFZSA-N 381.428 4.136 30 1 GIEF Brc1cc2nc(C#Cc3ccccc3)[nH]c2cc1Br 587954022 ZBUAHSWQMBLVEW-UHFFFAOYSA-N 376.051 4.488 30 1 GIEF C=C(O)OCC(=CC)C(=O)O[C@@H]1CC(C)=CCCC(C)=C[C@H]2OC(=O)C(=C)[C@@H]21 2356781757 BWEDGPMGFLZDML-AQNXPRMDSA-N 388.460 4.065 30 1 GIEF C=C1C[C@](COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O 1642831 BISHOPKZVHUCGR-DEOSSOPVSA-N 390.435 4.496 30 1 GIEF CCOc1cc([C@@H]2C3=C(CCCC3=O)N=C3CCCC(=O)[C@H]32)cc(Cl)c1O 4146863 OQEBXYRJMPTGCJ-OALUTQOASA-N 387.863 4.359 30 1 GIEF C=CC[C@@]12CCN(C)[C@H]1N(C)c1ccc(OC(=O)Nc3ccccc3F)cc12 84712148 QPOYSYKHNGGRMM-UNMCSNQZSA-N 381.451 4.362 30 1 GIEF C#CCOc1ccc(Br)cc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1 587376483 IUKXKVMRXSVKRM-SFHVURJKSA-N 386.245 4.058 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC(=O)OCC)(c1ccc(C#N)cc1)CC2=O 587467154 DDMPUJCHQREQBM-QHCPKHFHSA-N 393.439 4.030 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587568764 DNVLJXKROJQCKZ-NZQKXSOJSA-N 387.391 4.149 30 1 GIEF Cc1ccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587821885 YKIQLGLZUHHGGN-YFROIQMUSA-N 376.269 4.455 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([C@H]2CCCN2)c1 587881848 DUZLJCVDLKJSMI-HXUWFJFHSA-N 387.310 4.128 30 1 GIEF CC[C@H](C)C(=O)O[C@](C)(CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 2356364846 AFCSUOXCXZGHKG-WHEQGISXSA-N 386.444 4.108 30 1 GIEF Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C\c1ccc(Cl)cc1 15987718 QQJCLGLEPLVBFZ-JAIQZWGSSA-N 380.864 4.160 30 1 GIEF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2N1 587127127 RXHRVRJYMXQGJB-JVXZTZIISA-N 380.761 4.259 30 1 GIEF N#Cc1cc(Br)c2[nH]c(C3(O)CCC(C(F)(F)F)CC3)nc2c1 587127162 TZKQDSQQNMPKNC-UHFFFAOYSA-N 388.187 4.137 30 1 GIEF Cc1ccccc1[C@@]1(C=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587350220 DMKCJHDUCZLVGA-FYYLOGMGSA-N 376.383 4.293 30 1 GIEF Cc1ccccc1[C@]1(C=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587350280 DMKCJHDUCZLVGA-GMAHTHKFSA-N 376.383 4.293 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587588270 SCUGYSYEEIGQHQ-RSDPBLMXSA-N 386.407 4.194 30 1 GIEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccc(C#N)cc1[N+](=O)[O-] 587862948 MOPUWCPQPHJBSC-UHFFFAOYSA-N 388.305 4.347 30 1 GIEF N#CCc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587894244 DXRITNUEIPDXGW-UHFFFAOYSA-N 393.220 4.048 30 1 GIEF CC(C)N(C(=O)c1cccc(C(F)(F)F)c1F)c1ccc(C(=O)NO)cc1 1911586821 DGQMTANDEIDADK-UHFFFAOYSA-N 384.329 4.019 30 1 GIEF N#CC1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C=C[C@H](c2ccccc2)C1(C#N)C#N 1652585 YXRGKTJRPQYRIH-UXHICEINSA-N 379.379 4.099 30 1 GIEF CC(C)=CC[C@@H](OC(=O)CC(C)=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13328109 OHRCEQTZXISPOL-LJQANCHMSA-N 398.455 4.418 30 1 GIEF biogenic CC1=C(C)C(=O)C([C@H](c2cccnc2)c2cccc(/C=C/C(=O)O)c2)=C(C)C1=O 43300315 WTXUUHOGSMLFHZ-CZQLGGELSA-N 387.435 4.116 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)cc12 101464223 XCXKKKLZDIKUMS-NHDPSOOVSA-N 397.402 4.025 30 1 GIEF N#Cc1cc2cnc(Nc3cccc4cccnc34)nc2n(C2CCCC2)c1=O 103269253 AXOSNHFEMCSFJW-UHFFFAOYSA-N 382.427 4.070 30 1 GIEF C=CCc1cccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c12 586952289 AKFCPNQFVKMBOR-UHFFFAOYSA-N 396.497 4.216 30 1 GIEF CC1=CC(=O)[C@@H](c2nc3c(C)ccc4c3c(c2C)-c2ccccc2C4=O)C(=O)O1 587101731 PLUFHSJTYUEBPJ-FQEVSTJZSA-N 383.403 4.176 30 1 GIEF C[C@H](C#N)C[C@]1(c2cccnc2)N[C@H](C)Cc2cc(Br)c(F)cc21 587773098 HZFBUVNVBFCLQT-XEKQOVJPSA-N 388.284 4.311 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(-n2cccn2)cc1 587876764 LVWAARCBDPHBOF-UHFFFAOYSA-N 398.293 4.084 30 1 GIEF Cc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-] 587892647 BQPUCSZJLVDVEW-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1C 587893538 WQKDDJGXFUJMNP-UHFFFAOYSA-N 380.246 4.160 30 1 GIEF CCNc1sc(C#Cc2cc(Cl)ccc2OC)c([N+](=O)[O-])c1[N+](=O)[O-] 587919007 OSDGWUKOSUYFQP-UHFFFAOYSA-N 381.797 4.058 30 1 GIEF CC1=C(c2nc(-c3ccc(C#N)cc3)cs2)[C@@H](c2cccnc2)NC(=O)N1C 1772589427 NHZFWUYOYJCAKK-LJQANCHMSA-N 387.468 4.204 30 1 GIEF CC(=O)c1sc(N=C2NC(=O)/C(=C/c3c[nH]c4ccccc34)S2)nc1C 1857585864 WNXXENRUUWKHSW-AUWJEWJLSA-N 382.470 4.027 30 1 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]1CC(=O)[C@@H]2[C@@H](C)OC(C)=O 13337097 CFUPNMDNSQIWBB-QJVKHMCWSA-N 390.520 4.260 30 1 GIEF in-man C[C@H](C=O)CC[C@H](N)CC[C@H](CCCC/C=C/C(=O)O)Cc1ccc(O)cc1 85510452 YCPINLMROONOTL-WFVRYNGTSA-N 389.536 4.475 30 1 GIEF biogenic,in-vitro CCCCN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1cccc(C(=O)O)c1 96911422 DOLCNNSZHMFAGG-VOSKWGSBSA-N 396.468 4.495 30 1 GIEF C=CCc1cccc2nc([C@](N)(c3ccccc3OCC)C(F)(F)F)[nH]c12 587091639 GTTLNGXJNFSTSP-LJQANCHMSA-N 375.394 4.455 30 1 GIEF COc1cc2c3c(c1)O[C@](C#CC(=O)c1ccccc1)(c1ccccc1)[C@@H](C2)C3=O 587445682 MMBIUESPTUUMEJ-HFZDXXHNSA-N 394.426 4.224 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587568763 DNVLJXKROJQCKZ-NFBKMPQASA-N 387.391 4.149 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnn2cc(-c3ccc(O)cc3)cnc12 587911927 YFFUEMOQTUVXBT-UHFFFAOYSA-N 375.815 4.164 30 1 GIEF CC(=O)C1=CC[C@@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C1 72138414 QVJKEVJLGYVHNC-IBGZPJMESA-N 389.904 4.300 30 3 GIEF C[C@H]1CC(Cc2ccc(F)cc2)C[C@H](C)N1CC#Cc1ccc2[nH]c(=O)[nH]c2c1 28225931 WFBYLXILHXZFDH-IRXDYDNUSA-N 391.490 4.079 30 1 GIEF COc1ccc(OC)c(C(/C=C/c2ccc(C(=O)NC3CC3)cc2)=N/C2CC2)c1 45338510 PLVANTTYZIZGEQ-GRDPCNTFSA-N 390.483 4.261 30 1 GIEF C=C[C@@]1(C)CC=C2[C@H](CC[C@@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 83923071 HYOYUGSZFZWZQC-KIOQNQGASA-N 389.536 4.211 30 1 GIEF in-vitro CCCCCCCCCCCCCC[C@H](C(=O)O)[C@](O)(CC(=O)O)C(=O)O 85636978 ABKLOAXZFTXYAG-OXQOHEQNSA-N 388.501 4.069 30 1 GIEF biogenic COc1cc2c3c(c1)O[C@@H](c1cccnc1Oc1ccc(C#N)cc1)[C@@H](C2)C3=O 587435203 DNSYSEWKJMMWHW-AVRDEDQJSA-N 384.391 4.243 30 1 GIEF COc1ccc([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587732693 MGNRTVYDTKGBTG-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF C=CCC/C=C/C(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O 13740811 NNTAYWSXPKQQMY-IHHMQQGQSA-N 396.439 4.194 30 1 GIEF N#Cc1ccccc1[C@H]1OC[C@@H](C/C=C\CCC(=O)O)[C@H](c2cccnc2)O1 36242387 SMPANMCXFZXSLU-HUNCZLIRSA-N 378.428 4.167 30 1 GIEF O/N=C(\NCc1c(F)cccc1F)c1cccnc1Oc1c(F)cccc1F 72182103 IHQCPEDMJVLHPH-UHFFFAOYSA-N 391.324 4.356 30 1 GIEF N#CC[C@@H]1CC2=C(CCC[C@@]23Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)O1 587567872 AKLQYDNQQHWWJZ-ODMCQALKSA-N 389.407 4.233 30 1 GIEF COc1ccc2c(c1)C[C@H](c1nc3cc(C#N)cc(Br)c3[nH]1)CC2 587934816 OYQOAJCNZBAMJP-CYBMUJFWSA-N 382.261 4.478 30 1 GIEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccccc4cc3c(=O)c3cc(OC)cc2c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c1csc(O)n1 2356630747 CFCOPHHGWOBNJM-GOEBONIOSA-N 393.505 4.122 30 1 GIEF CC(=O)/C=C/[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 15053154 VWSIRBHDCATCTC-PEJZUQFXSA-N 376.493 4.015 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@H]21)C/C4=N/O 84460124 VWFKUHYAMBBNFI-CBZOMXEYSA-N 391.508 4.088 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C\CC/C(C)=C/CC[C@]2(C)O 169340814 WMGWWFHPPNGBBT-QFRAOWRUSA-N 376.493 4.014 30 1 GIEF CCCc1c(O)ccc2c1O[C@](CC#N)(c1cc(OC)cc(OC)c1)CC2=O 587466665 AWCZIDBTZAXETR-QFIPXVFZSA-N 381.428 4.136 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](COc2ccc(C#N)cc2)N1 587740854 LAYHPUYYYZZANU-BBATYDOGSA-N 375.241 4.114 30 1 GIEF O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1 587878713 QPQUFXGAYOBGSB-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)ccc1O 587917459 KFEZACRSEXNCIE-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF CC(C)(S)C[C@@]1(C)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174114 FHCCOLMINPKEDE-IUODEOHRSA-N 381.847 4.271 30 1 GIEF N#CCc1ccc(NC[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)cc1 1772613739 OSEXLBVXXRRBCH-QAQDUYKDSA-N 385.475 4.058 30 1 GIEF N#Cc1ccc(/C=C/c2nc3ncccc3c(=O)n2Cc2ccc(F)cc2)cc1 1857560406 FBGJTWOYBNZTJF-FMIVXFBMSA-N 382.398 4.021 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(COC(=O)C=Cc4ccccc4)[C@@H]3C[C@@H]12 2356578232 KBEBDLGENWRHCO-JCUDRXCFSA-N 378.468 4.477 30 1 GIEF CCC(=O)C1=CN(CCc2ccccc2)[C@H](C(C)=C[C@H](C)CC)[C@@](C)(O)C1=O 2356655977 DICOZIHHHHFBMM-CUHUQNRHSA-N 383.532 4.089 30 1 GIEF C=CCCCCCCCCCO[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 5664291 WJFWWTCVEIIYIF-PCCBWWKXSA-N 382.497 4.086 30 1 GIEF Sc1nnc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C\c1cccc(Cl)c1 15987709 STMHNEOUYCKQID-JAIQZWGSSA-N 380.864 4.160 30 1 GIEF C=CCNC(=O)[C@@H](CCCC)N(C(=O)c1cccnc1)[C@H](C)c1ccccc1 28952894 CDCNYUHLEORRSW-WIYYLYMNSA-N 379.504 4.146 30 1 GIEF CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@H](C)N 43307658 IOIAPVOMURGMDP-PMACEKPBSA-N 381.605 4.142 30 1 GIEF COc1ccc(/C=C2\CCC[C@@H]([C@H](NO)c3ccc(OC)cc3)\C2=N\O)cc1 102969610 LSPQAPMSPVMUIX-RZOXDJMNSA-N 382.460 4.438 30 1 GIEF CC(=O)S[C@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@@]21C 169354432 LKDYVUDIVKQQJE-MIBLLKTRSA-N 376.518 4.072 30 1 GIEF CC(C)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880832 DVAKYEYNSSAOKS-UHFFFAOYSA-N 390.314 4.106 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C=O)ccc1OCCN1CCCCC1 587900163 KBWOHUKJJKNBPQ-UHFFFAOYSA-N 397.902 4.426 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-c2nn(CCC#N)cc2C=O)c1 587905562 ZMFZNHILXWNPHT-UHFFFAOYSA-N 389.842 4.338 30 1 GIEF CON[C@H](c1ccccc1)c1cncc(C#Cc2cc(Cl)ccc2OC)c1 587907705 FXTCGKVIMBBXCQ-JOCHJYFZSA-N 378.859 4.384 30 1 GIEF COC(=O)Nc1ccc2c(c1)[C@@H](NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2 1772576925 BBZNFBWCPMBPKH-KRWDZBQOSA-N 394.431 4.160 30 1 GIEF COc1cccc([C@H]2NC(=S)N(Cc3ccc(F)cc3)C(C)=C2C(C)=O)c1 199728004 KQLVANTWQCDJGY-HXUWFJFHSA-N 384.476 4.129 30 3 GIEF O=C1C(Nc2ccc(C(F)(F)F)cc2)=C(Cl)C(=O)c2sc(CO)cc21 28478315 KIJLLXDLEKQEFT-UHFFFAOYSA-N 387.766 4.201 30 1 GIEF CC(C)(C)O/N=C/c1ccccc1NC(=O)NC(=O)c1c(F)cccc1F 58502219 GEQHWKMABUCKSC-SSDVNMTOSA-N 375.375 4.076 30 1 GIEF C=C(CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)[C@H](O)Cc1c(O)cc(C)c(C=O)c1O 66078010 ASRCGMNGONCIBU-WSBRVHRESA-N 388.504 4.100 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)NC1CCCCC1 95864559 JUQJYDYSSKEAPO-ZLNRFVROSA-N 393.531 4.339 30 1 GIEF CCOCCCOc1ccc(/C=C/C(=O)c2ccc(OC)cc2O)cc1OC 96911130 IMWPJDMGTYXJOR-UXBLZVDNSA-N 386.444 4.111 30 1 GIEF CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(Cl)cc2c1=O 104006672 LORMYMCFPFFPBJ-DTBMRADHSA-N 399.830 4.428 30 1 GIEF CCN(CC)CCCCNC1=C(Nc2ccccc2)C(=O)c2ccccc2C1=O 169302760 XMJIDHDPPNTNRV-UHFFFAOYSA-N 391.515 4.101 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CCC=C(C)CCC[C@@H](C)[C@H]2OC(C)=O 299807084 KSMMWIWWLQEPOL-UNRQQWAHSA-N 376.493 4.110 30 1 GIEF O=C(NO)[C@H](c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)[nH]c2ccccc12 299857299 FFHVYOWMBCDPKA-LJQANCHMSA-N 387.395 4.380 30 1 GIEF CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@H](OC)O1)C(=O)C(=O)C(OC)=C3 3973955 FBVTWLBYMYCVOT-NVHXLNJBSA-N 384.428 4.153 30 1 GIEF in-vitro CCCCCCCC/C=C1\C[C@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800514 NVDNKALVXGGYJL-YSSBIZNGSA-N 388.504 4.127 30 1 GIEF Oc1[nH]c2ccc(Br)cc2c1N=N/C(S)=N/C[C@H]1CCCO1 253993131 IUXPMIPMLASIDI-SECBINFHSA-N 383.271 4.185 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(OCC#N)cc2)N1 587732353 LIPSCFRWCRZSPY-ZMZPIMSZSA-N 375.241 4.114 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857599484 IVUDIWYRPBANNV-QUCCMNQESA-N 385.822 4.245 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC(CO)CO 2356644166 VEDMLVJKGIUJRR-UZVYXBEXSA-N 378.553 4.408 30 1 GIEF COc1ccc(/C=C/C(=O)c2c(O)cc(OC)c(Br)c2OC)cc1 14726239 PNMLJMWWFUWWKQ-RMKNXTFCSA-N 393.233 4.077 30 1 GIEF C[C@]1(c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)Cc2ccc(F)cc2C(=O)O1 587172699 KOZPLNIEFJSSHL-GOSISDBHSA-N 389.308 4.221 30 1 GIEF COc1ccc([C@@]2(c3ccc(C#N)cc3)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1 587428092 HIFXSPKDUBOYGK-PXDATVDWSA-N 397.430 4.267 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ncccn2)cc1 587883278 DQSKDENWWAMYPQ-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF CC(C)(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1 587887462 OCYSZWIHJGUSDG-UHFFFAOYSA-N 391.298 4.276 30 1 GIEF CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cncc2-c2ccc(Cl)cc2)[C@@H]1O 40392644 FHWDNIBSJVFPEU-UXHICEINSA-N 379.847 4.196 30 1 GIEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CC[C@H]2CCCC[C@H]2C1 72100818 DUIPPHGOONOWSO-WPZJFXTBSA-N 383.467 4.448 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CCNC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253633844 JGGMMVXRXBIZQV-BXRRTEDTSA-N 386.580 4.160 30 1 GIEF C=C(C(=O)OCC)[C@H](OCCC(=O)OCC)c1c(Cl)cccc1Cl 299831374 JDQPIQFLBWNTAU-INIZCTEOSA-N 375.248 4.124 30 1 GIEF Cc1ccc(-c2nc3c(I)cnc(Cl)c3[nH]2)cc1C#N 587187563 GQVRAJDMQWBTAW-UHFFFAOYSA-N 394.603 4.063 30 1 GIEF C[C@@]1(c2ccccc2OCC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587572782 QWZDFLTZRDJPLG-OFNKIYASSA-N 387.391 4.172 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cc(Cl)ccn2)N1 587697353 GCPDGRSQUATTOY-BMLIUANNSA-N 394.675 4.328 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@@](CCCCC#N)(c3cccc(F)c3)c3cccc1c32 963022740 HKRKSUJCWNYCLQ-MWTRTKDXSA-N 377.463 4.207 30 1 GIEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@H](C)C1=O 2356334368 FHZXTBYGLVPEAT-IVDHNXQLSA-N 390.520 4.117 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](C)C2)[C@H]1c1cccc(Cl)c1Cl 40954828 MBWSTJUPKUREOQ-FVMDXXJSSA-N 380.271 4.380 30 1 GIEF O=C(NO)c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 653851648 LRBWQUWEXVLAOU-UHFFFAOYSA-N 396.830 4.290 30 1 GIEF CC(C)(C)CC(=O)Nc1ccc2c(c1)/C(=C1/Nc3ccccc3/C1=N\O)C(=O)N2 653853914 FNCKZBZRSNSOLA-DWRRPZAGSA-N 390.443 4.029 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2c(OC)cccc12 1857562915 BQBUKHJNBHVKSH-RXVVDRJESA-N 397.858 4.114 30 1 GIEF C=CC(C)(C)c1cccc2c(C=CNC(=O)[C@H](C(C)C)N(C)C(C)=O)c[nH]c12 2356717210 KIEYKCOFHFINQI-NRFANRHFSA-N 381.520 4.221 30 1 GIEF CC(=O)OC/C=C1/CC[C@@H]2[C@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C 254043479 NLUGGDMYWGAERB-DWIVBZNLSA-N 386.532 4.225 30 3 GIEF O=C(/N=C(/NCc1ccccc1)NC(=O)Oc1ccccc1)Oc1ccccc1 26146020 DRGOQQJFEZMLSM-UHFFFAOYSA-N 389.411 4.120 30 1 GIEF C=CCNC(=O)[C@](C)(C(C)C)N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1 28953345 MFLDCXKKCZRFBU-MBSDFSHPSA-N 379.504 4.002 30 1 GIEF CC(C)=CCC[C@](C)(O)[C@H]1CC2=C(O1)C(=C(O)C(C)C)C(=O)C(C)(C)C2=O 2356670934 IHVZSYWNXZSPFS-QRQCRPRQSA-N 376.493 4.173 30 1 GIEF CCCCCCCCCCC[C@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O 2356699655 CSDAKHXEYAPDJI-SFTDATJTSA-N 391.552 4.470 30 1 GIEF C=C(C)OC(=O)N1c2cc(Cl)ccc2NC(=O)[C@@]1(C#CC1CC1)C(F)(F)F 14943966 SKJJFXHBYLVVKU-KRWDZBQOSA-N 398.768 4.483 30 1 GIEF Cc1ccc([C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)s1 82065025 NDTZKBSGKCAMLV-ZWKOTPCHSA-N 399.516 4.079 30 1 GIEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@H](CO)N1C(=O)c1cccc(F)c1 95898279 BSEGMNXKWUIHHS-RJGXRXQPSA-N 390.458 4.276 30 1 GIEF O=C1N/C(=N\c2ccc(F)c(Cl)c2)S/C1=C\c1ccccc1[N+](=O)[O-] 103204632 PFPHBJMEKUGGQT-AUWJEWJLSA-N 377.784 4.279 30 1 GIEF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 586882437 TUBMTXFWJMHGRQ-UHFFFAOYSA-N 385.345 4.382 30 1 GIEF C[C@H](C#N)[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587334337 DSIBWDMSDJJCIS-ZQQNNKCXSA-N 388.398 4.340 30 1 GIEF N#C[C@H](F)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587554338 HXZFFHKCTCMOOI-CNNODRBYSA-N 375.355 4.111 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cccn1 587881392 WTUJMLHUXYVMMQ-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF CC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894456 KUNZRCUVKZQOMW-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF CCOC(=O)c1nc2cc(C#Cc3cc(Cl)ccc3OC)ccc2cc1N 587907205 GKLFDPCVOKGNTD-UHFFFAOYSA-N 380.831 4.056 30 1 GIEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 2356406155 OPFVUKGFDOGFHA-DWLWUQDESA-N 386.532 4.044 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2C[C@](C)([C@@H]3[C@H](OC(C)=O)O[C@@H]4OC(=O)C[C@H]43)C[C@H]12 2356438210 WUFZVQCRTJSIJT-WAPWSMQMSA-N 376.493 4.210 30 1 GIEF CC(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](C=O)[C@@H]2[C@H]1OC(=O)C=Cc1ccccc1 2356600004 VPYYXCQUPJYKIT-LHKCNIACSA-N 384.516 4.270 30 1 GIEF C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O 2356660637 KADIYVLWRCUATM-KRWDZBQOSA-N 396.439 4.051 30 1 GIEF CC(=O)O[C@H](CC(C)=CC(=O)O)[C@@]1(C)[C@H]2CC(=O)C=C(C)[C@@]2(C)CC[C@H]1C 2356690167 OGJIWAKJLZXQIS-LEWHPQSYSA-N 376.493 4.317 30 1 GIEF CCC[C@H]1S/C(=N\N=C/c2ccc(OC)cc2)N(Cc2ccccc2)C1=O 33928531 WTXYTRDODISRJZ-SJFVATNFSA-N 381.501 4.329 30 1 GIEF Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1cnc(Cl)c(CO)c1 38215152 IZCIDCXQRIZGGM-UHFFFAOYSA-N 376.847 4.104 30 1 GIEF CCCCCCCCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(OC)cc1 72106554 LEWGDSJCKVEARW-HSZRJFAPSA-N 384.544 4.184 30 1 GIEF CC[C@H](C)Nc1ncc(C(=O)NCc2ccccc2)c(-c2ccc(C#N)cc2)n1 82158818 IPXYMZQYNSCKHG-INIZCTEOSA-N 385.471 4.156 30 1 GIEF CCCOc1ccc(/C=N\c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1 95536848 PIPVGFCNYNRMSL-KQWNVCNZSA-N 395.484 4.422 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253975416 NKAVNSUWKMRUEF-XTNPKDDESA-N 397.559 4.232 30 1 GIEF COc1ccc([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587569890 NHCWGLUETUKEHS-NZQKXSOJSA-N 387.391 4.172 30 1 GIEF CCOc1ccc([C@]2(C#N)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587734632 RZRCSUJMCHBNBI-BLVKFPJESA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)NC2CCCCC2)cc1N 587901361 ZQTNMSKGMVLWPZ-UHFFFAOYSA-N 382.891 4.393 30 1 GIEF C[C@@]1(c2ccc(N=[N+]=[N-])cc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962964954 KDMSYHMXYJKYOB-GUYCJALGSA-N 378.766 4.422 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)C[C@@H]1c1ccc(OC)c(OC)c1 6206463 KQHYUKDHQXMGCL-XMSQKQJNSA-N 380.440 4.023 30 1 GIEF COc1ccc(-c2cc(-c3ccc4c(c3)CCCC4)[nH]c(=O)c2C#N)cc1OC 49016115 YOUKZCBNZDANRJ-UHFFFAOYSA-N 386.451 4.477 30 1 GIEF Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=O)c3ccc(C#N)cc3)cc2c1 66252623 XRGBPVUDHNSCFI-UHFFFAOYSA-N 397.434 4.144 30 1 GIEF CC(C)C[C@H](C(=O)NCC#N)c1nc(-c2ccc(Br)cc2)cs1 82064288 CCKFEIKROUNIAC-CQSZACIVSA-N 392.322 4.342 30 1 GIEF CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C 96921685 JNBDYNHGRMSSRJ-UHFFFAOYSA-N 389.463 4.001 30 1 GIEF CC1=C2CC[C@H](C)[C@]2(c2c(O)c3c(C)cccc3oc2=O)[C@@](O)(CC(C)C)C1=O 238743962 LADSGMVXUXSTBY-NDMGQTORSA-N 396.483 4.151 30 1 GIEF C/C=C/c1cc2c(cn1)C(=O)[C@@]1(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]1C2 238778971 OYPJBWUSPIIITL-WFVSVMIMSA-N 383.488 4.331 30 1 GIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2[nH]ccc12 587885041 AIVUYSYYSHRVKC-UHFFFAOYSA-N 387.266 4.194 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1[N+](=O)[O-] 587891628 CSDBYVWLUFTHTC-UHFFFAOYSA-N 395.217 4.060 30 1 GIEF CCCCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@H]1OC(C)=O 85584170 YXLYXAOUYJPPAX-KSEOMHKRSA-N 382.541 4.240 30 1 GIEF biogenic C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 299806637 FYHZAJMWZNMCLN-XWSHUIEDSA-N 376.493 4.014 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C/CC[C@]2(C)O 13298523 WMGWWFHPPNGBBT-CJWIAWKOSA-N 376.493 4.014 30 1 GIEF C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)cc2c1/C=C1/NC(=O)[C@H](C)NC1=O 14559571 ZHKHUDVCZTVZPU-NPRIEWAGSA-N 391.515 4.116 30 1 GIEF N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cc(Cl)cc(Cl)c2)n1 204937204 AQHVHFLDLXYDGW-BMIGLBTASA-N 378.263 4.287 30 1 GIEF Cc1c(/N=C\C=C2\N(C)c3ccccc3C2(C)C)c(=O)n(-c2ccccc2)n1C 102624563 ZDBHDXWPCYLXHP-FCCHBDCFSA-N 386.499 4.498 30 1 GIEF COc1ccc(C(=O)Nc2ccc(C(=O)/C=C/c3ccc(O)c(O)c3)cc2)cc1 66073954 IGFWLQKPSULQAN-SWGQDTFXSA-N 389.407 4.255 30 1 GIEF N#Cc1ccccc1-c1cc2c(cc1F)c(=O)c1c(O)nsc1n2C1CC1 28572122 TXIKZINABYEDRP-UHFFFAOYSA-N 377.400 4.329 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H](OC(C)=O)[C@H]1C(C)C 2356634327 CCQQLNBOUQGCJN-QWPXSNKBSA-N 378.509 4.356 30 1 GIEF CSc1ccc(Oc2ncccc2/C(=N/O)NCc2ccncc2)cc1C 72183733 KFVWSPKJCOOOEA-UHFFFAOYSA-N 380.473 4.225 30 1 GIEF N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C(F)(F)F 96284272 FYLJELZXZRXGQC-UHFFFAOYSA-N 390.350 4.135 30 1 GIEF CCCCCCCC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95587512 HMJVBHPWTKNVOO-SANMLTNESA-N 378.490 4.076 30 1 GIEF COc1cccc(-c2ccc(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c(Cl)c2)c1 587052556 VBEGPJKZGOVGGF-UHFFFAOYSA-N 386.802 4.092 30 1 GIEF COc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cc1OC 587623399 SETXQMBIXZXIAP-UHFFFAOYSA-N 397.232 4.363 30 1 GIEF COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12 587888480 NKTFALDTQVVCPS-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF COCCCN1CCc2ccc(OC)cc2[C@@H]1c1c(C)c(C#N)n2ccccc12 961329317 YFZFJJKSUXYKMV-XMMPIXPASA-N 389.499 4.112 30 1 GIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)C1=C[C@H]2OC(C)=O 3633424 KRHKKRFFQDNBIN-QKFKETGDSA-N 386.488 4.079 30 1 GIEF biogenic COc1ccc(C(=O)/C=C/c2ccc(C(=O)NCc3ccccc3)cc2)c(O)c1 96921681 GFZKCWCHBNVMJV-NTEUORMPSA-N 387.435 4.227 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CC/C(=C/C(=O)O)COC(C)=O 238766844 UZGXOBYFYSABQL-WEPRRVOESA-N 378.509 4.112 30 1 GIEF CC(C)(C)OC(=O)Nc1nc(Cc2nc3cc(C#N)cc(Cl)c3[nH]2)cs1 587019136 IBNAPKPFIYCJCR-UHFFFAOYSA-N 389.868 4.482 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@@H](N)Cc3ccccc3Cl)nc2c1 587059352 QDNJSYZVJSYNBU-ZDUSSCGKSA-N 375.657 4.093 30 1 GIEF N#CCCn1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(-c2ccncc2)n1 587513481 AFZCXAKDJFPPJC-JOCHJYFZSA-N 398.466 4.444 30 1 GIEF COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C#N 587728739 AYJVWGBEDHZQIG-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cn1 587891789 OXFSMWWPOOCCTK-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF C[C@H]1C(=NO)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1 6576675 WJGIEDHMNLLFDO-PCNTZYQVSA-N 380.536 4.307 30 1 GIEF S=C(/N=c1/[nH]c2ccc(Cl)cc2s1)N/N=C/c1ccccc1Cl 36434740 XKZFRPCWNCMCIZ-QGMBQPNBSA-N 381.313 4.346 30 1 GIEF CC(C)(C)N(O)C(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714087 BBNFOUZZPSAHRD-LNNIFQIBSA-N 388.552 4.275 30 1 GIEF CC(=O)O[C@H]1C(=O)C=C(C)[C@H](CCC2=CC[C@H](c3ccoc3)OC2=O)C1(C)C 238755033 CUEAZXOXMHQMMQ-SXLOBPIMSA-N 386.444 4.077 30 1 GIEF N#CC[C@@H]1CC2=C(CCC[C@@]23Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)O1 587567870 AKLQYDNQQHWWJZ-HCVAFPHWSA-N 389.407 4.233 30 1 GIEF C[C@@H]1c2ccccc2CC[C@@]12c1ccc(B3OC(C)(C)C(C)(C)O3)c3c1CCN32 963155461 HBUQWPISWQEJSV-CPJLOUKISA-N 387.332 4.307 30 1 GIEF CNC[C@@H](C)CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1 2356433652 QHAXGIFJVNYPPV-INIZCTEOSA-N 387.520 4.065 30 1 GIEF O=C1c2ccccc2COc2ccc(CCC(=O)N(O)C3CCCCC3)cc21 13745518 JVDHPCPMVPAFOW-UHFFFAOYSA-N 379.456 4.293 30 1 GIEF CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)S/C1=N\c1cccc(C(=O)O)c1 16931690 AXKCODGATGZDQM-MMMRZKAQSA-N 391.452 4.490 30 1 GIEF CC(C)CCc1c(OCCCCCCC(=O)NO)ccc2ccc(=O)oc12 72179477 KEVRYVQWWIUOTN-UHFFFAOYSA-N 375.465 4.216 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1 103176299 MXPFJAWZGFREMA-YBNTXHARSA-N 394.393 4.080 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 103993392 JTGSLLDHURVYSF-BJMRFWQKSA-N 391.851 4.426 30 1 GIEF C=C1CC/C=C(/C)CC[C@H](/C(=C/C=C/C(C)(C)O)COC(C)=O)[C@H]1C(=O)OC 139460118 QAAVINGBTKKGMU-NFADLWSASA-N 390.520 4.285 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(Cc3csc(NC(=O)c4cccs4)n3)nc2c1 587019341 KUZAUJILLLGANL-UHFFFAOYSA-N 399.888 4.449 30 1 GIEF C=CCn1c(C)cc([C@]2(CC#N)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962636015 VNLJKTOLKPXAAO-UPCLLVRISA-N 393.531 4.342 30 1 GIEF Cn1cnc2cc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)cnc21 963196615 XPQHQSQXMNVCOL-GOTSBHOMSA-N 379.467 4.181 30 1 GIEF O=C(/C=C/c1ccco1)c1cccc(NC(=O)c2cc(-c3ccncc3)[nH]n2)c1 1772629534 YBWODSLIWNDLGZ-VOTSOKGWSA-N 384.395 4.213 30 1 GIEF C=C(C)[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]2(C1)C(C)=CC(=O)[C@H](OC(C)=O)[C@@H]2C 2356663103 STNSQOPWOKONNX-JEYHCHMZSA-N 376.493 4.014 30 1 GIEF N#Cc1ccc(-c2cc3c(cc2F)c(=O)c2c(O)nsc2n3C2CC2)cc1 28571233 OPEQHLNWRIRUFX-UHFFFAOYSA-N 377.400 4.329 30 1 GIEF COc1ccc(-n2c(SCC#N)nc3c(c2=O)[C@H]2CCCCC[C@H]2S3)cc1 28948939 PFOJNWNAPBUPNV-JKSUJKDBSA-N 399.541 4.379 30 1 GIEF CCOC(=O)C1=C(c2ccc(F)cc2)NC(C)=C(C(=O)SCC)[C@@H]1C1CC1 40894276 MPGQXVJGZIAXCJ-KRWDZBQOSA-N 389.492 4.283 30 1 GIEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(-n2cccn2)cc1 71340515 ASYJQUWVKXKAKM-VMPITWQZSA-N 399.244 4.245 30 1 GIEF C=C[C@@]1(C)CC=C2[C@@H](CC[C@@H]3C(C)(C)[C@@H](OCC(=O)C(=O)NO)CC[C@@]23C)C1 83923074 HYOYUGSZFZWZQC-NQIWTANCSA-N 389.536 4.211 30 1 GIEF in-vitro CO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CCC[C@@H](C)C(=O)O)C1=O 96933281 XWHPUGPMFIXLGT-VOPBZLKYSA-N 394.508 4.101 30 1 GIEF Fc1cc(F)c(-c2c(F)nc3nccnc3c2NCC(F)(F)F)c(F)c1 103170361 LCGYJPGDVQNWDN-UHFFFAOYSA-N 376.235 4.222 30 1 GIEF N#Cc1cc(Br)c2[nH]c(C[C@H](N)c3ccccc3Cl)nc2c1 587057022 NDXCSSBCMHLQJE-ZDUSSCGKSA-N 375.657 4.093 30 1 GIEF Cn1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cn1 587883645 QPLGZHQYOLWWPW-UHFFFAOYSA-N 398.293 4.104 30 1 GIEF O=C(NO)c1ccc(Cn2ccc3cc(C(=O)c4ccc(F)cc4)ccc32)cc1 1857760923 CEUGAUMYHMNFNU-UHFFFAOYSA-N 388.398 4.179 30 1 GIEF C=C1CC[C@H]2[C@](C)([C@@H](O)C[C@H]3[C@@]4(C)CC[C@@H](C(C)C)C4=CC[C@]32C)[C@H](O)[C@@H]1O 2356522617 NGAYUCRULVOMER-NIMYEVFFSA-N 388.592 4.470 30 1 GIEF CCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)c(N2C=C3C=CN=C3C2)c1 2356814948 CNAOCJBZXIJPMV-UHFFFAOYSA-N 394.471 4.195 30 1 GIEF CC(C)[C@H](C(=O)O)[C@@H]1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S 49784212 XRZYVSLYHSCKMQ-HGIZFUKPSA-N 399.331 4.406 30 1 GIEF CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)C(=O)/C4=N\O 84672172 JHJXSBGWSFCJMH-NNZALRBHSA-N 375.509 4.362 30 1 GIEF N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Nc5ccccc5)C[C@@H]3N4)cc2)c1 100106154 SSUJHQMPQIYNMV-UBRQYEGLSA-N 394.478 4.197 30 1 GIEF Cc1cccc2c(C3=C(O)C(O)=C(c4c[nH]c5ccccc45)C(=O)C3=O)c[nH]c12 100863747 QAKWFQNTFXZLSG-UHFFFAOYSA-N 384.391 4.348 30 1 GIEF C=CCCCNc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC 118764042 JEMQNEUAVCLVRL-ZRDIBKRKSA-N 377.554 4.017 30 1 GIEF N#Cc1cc(-c2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)ccc1N 587248928 FWSDQOKXQOMHIQ-UHFFFAOYSA-N 381.155 4.465 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]ccc2c1F 587896017 MRDMTVMGTALANP-UHFFFAOYSA-N 375.230 4.324 30 1 GIEF C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cccc2c1/C=C1\NC(=O)[C@H](C)NC1=O 28972514 CVRBXJYAJQNPNW-CCNLRRDASA-N 391.515 4.116 30 1 GIEF N#C[C@H]1[C@@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)NC1CCCCC1 95795554 PERLLDRHQFTPLU-RJGXRXQPSA-N 389.499 4.048 30 1 GIEF N/C(=N\O)C1(C(=O)NCCCCCCCCCCOCC2CCCCC2)CC1 142106109 CHCOBYPQLKIPPD-UHFFFAOYSA-N 395.588 4.347 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccno2)c1 587882224 PVLVLDUGOWGODY-UHFFFAOYSA-N 385.250 4.359 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2[nH]cc(C=O)c2c1 587888045 BQZVZJRZHSYCBS-UHFFFAOYSA-N 399.277 4.306 30 1 GIEF CN1CCOc2cc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)cnc21 963185508 FJTICWNTNLCONH-ISKFKSNPSA-N 396.494 4.123 30 1 GIEF CC(C)[C@H]1CC[C@@H](N(Cc2ccc3c(c2)OCO3)c2nc(C#N)ncc2F)CC1 1772622584 KOECOMMJOGUTEP-CALCHBBNSA-N 396.466 4.437 30 1 GIEF O=C(/C=C/c1ccncc1)c1ccc(NCc2cn(Cc3ccccc3)nn2)cc1 1857563748 IKLDMLIIMXQHLQ-IZZDOVSWSA-N 395.466 4.230 30 1 GIEF C=C1C(=O)O[C@H]2C[C@H]1[C@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@]2(C)O 102957158 WMGWWFHPPNGBBT-DOXWKRLSSA-N 376.493 4.014 30 1 GIEF CCCCCCCCCCCCCC[C@H](O)[C@@]1(O)C(=O)C=C[C@@H]1OC(C)=O 135665098 YXLYXAOUYJPPAX-ILWGZMRPSA-N 382.541 4.240 30 1 GIEF N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncccc3c2-c2ccoc2)c1 299867827 QNVSIKVDPAWSHM-UHFFFAOYSA-N 384.413 4.400 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccccc1Br)[C@@H](C2)C3=O 587412634 JNCBOAMLNNFURO-IFXJQAMLSA-N 384.229 4.014 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OC(F)(F)F)cc1CC(=O)O 587914527 IJXHRHGEZNYMLW-UHFFFAOYSA-N 384.737 4.274 30 1 GIEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1cccc(OC(F)(F)F)c1 29045949 SMMZTYZZOQQTBL-QGZVFWFLSA-N 398.768 4.330 30 1 GIEF CCOC(=O)N1CCN(C#CCN2c3ccccc3Sc3ccccc32)CC1 40892457 KNXLDGNYVHMQKP-UHFFFAOYSA-N 393.512 4.024 30 1 GIEF N#Cc1nc(NCc2ccc(Cl)cc2)c2c(n1)N(Cc1ccccc1)CN2 40951716 XJCSVTRMBCXFJI-UHFFFAOYSA-N 376.851 4.003 30 1 GIEF CCCCCCCCCCNC(=O)[C@@H]1CS[C@@H](c2ccc3c(c2)OCO3)N1 44093819 UHDDCKCIBPBXNC-UWJYYQICSA-N 392.565 4.376 30 1 GIEF C#CC(=O)N(Cc1ccccc1Cl)[C@@H](C(=O)NC1CCCC1)c1ccccc1 71296378 GKCXHHLJOZQQLB-JOCHJYFZSA-N 394.902 4.102 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3cccc(-c4csc(=N)[nH]4)c3)nc2c1 587021260 KHIPAPOPSVRFHY-UHFFFAOYSA-N 396.273 4.400 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(-c3c[nH]c(=N)nc3-c3ccccc3Cl)nc2c1 587060831 NQNXIUGYEJKDQB-UHFFFAOYSA-N 381.226 4.278 30 1 GIEF Cc1ccc(C(=O)/C=C/c2nc3ccc(Br)c([N+](=O)[O-])c3[nH]2)cc1 587965569 BUMYNQVCRSAXCO-CMDGGOBGSA-N 386.205 4.438 30 1 GIEF N#Cc1cnc(NC2CC2)c(N2CCC([C@@H](F)c3ccc(F)cc3F)CC2)n1 1857603453 MEFITDPPFUIGPT-GOSISDBHSA-N 387.409 4.128 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)[C@@H](O)C2=CO1 2356567364 QJDKAFMLUWHXPD-GMAHTHKFSA-N 384.472 4.203 30 1 GIEF C=C1[C@@H](N(C)C)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 2356618135 GNRVDDAXIDKEFJ-PFAAVNEYSA-N 385.592 4.446 30 1 GIEF Cc1ccc2nc(NC(=O)C(=O)[C@@H](C#N)c3nc4ccccc4s3)sc2c1 1622380 UVGQCQNVEBLCAY-LLVKDONJSA-N 392.465 4.029 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)[C@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12 27430565 RNTVEMBMXUXGLJ-WWBFXUPSSA-N 397.559 4.355 30 1 GIEF Cc1ccc(S(=O)(=O)N/C(=C\C=C\c2ccccc2)C(=O)C(C)(C)C)cc1 31871560 FHBNMFSRMYLHFF-HGZPKWKRSA-N 383.513 4.486 30 1 GIEF CCOC(=O)c1cc(-c2ccccc2)nn1C/C(=N/O)c1ccc(Cl)cc1 58493910 VLADZFHNQDNKLF-NKFKGCMQSA-N 383.835 4.259 30 1 GIEF CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2 101151961 XUDSWTHYTNINGG-RUYXUALKSA-N 381.501 4.388 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(F)cc2)N1 587734176 TZBXYNPNULWJAN-VOJFVSQTSA-N 377.232 4.419 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(s1)CCCC2=O 587898913 PFNUGSIHNNKMEB-UHFFFAOYSA-N 392.307 4.284 30 1 GIEF C#CCOc1ccc(C(=O)/C=C/c2ccc(Br)cc2)c(OCC#C)c1 1857633974 YVSCKCDYRQHJOE-KPKJPENVSA-N 395.252 4.369 30 1 GIEF O=C(CCCN1CCC[C@]2(C1)OC(c1ccccc1)=CC2=O)c1ccc(F)cc1 26267965 YAVGJSSSBKISPN-XMMPIXPASA-N 393.458 4.264 30 1 GIEF N#Cc1cnc(Nc2cc(N)ncn2)c2sc(-c3c(F)cccc3Cl)nc12 114603509 DXTFYYOZGIYKBH-UHFFFAOYSA-N 397.826 4.138 30 1 GIEF N#Cc1cc(-c2nc3cc(Br)cc(OC(F)(F)F)c3[nH]2)ccc1N 587249082 IJXNKWISEWXBRK-UHFFFAOYSA-N 397.154 4.345 30 1 GIEF Cc1c(N)cc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877500 NMKFLCNEKXTLIU-UHFFFAOYSA-N 381.690 4.248 30 1 GIEF CC[C@H](O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587885114 WHIMJJOAMWXWRX-IBGZPJMESA-N 376.283 4.147 30 1 GIEF Nc1cc(F)c(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893119 MACWHUWTHCIFSY-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF CCC1=C[C@@]2(O)CC[C@@]34C[C@]35CC[C@H](NC)C(C)(C)[C@@H]5C=C[C@H]4[C@]2(C)CC1=O 1857543966 CJRRZCRHYRDXJC-GTZSVAMFSA-N 383.576 4.414 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@@H]2[C@]1(C)OC(C)=O 2356430062 DLLCYEYTXHAUTA-PSBKLILYSA-N 376.493 4.302 30 1 GIEF CC(=O)N[C@@H](C)C#Cc1cnc(Oc2ccc(OCC3CC3)cc2Cl)s1 12339925 ZHGFQYGTIFIGPF-LBPRGKRZSA-N 390.892 4.254 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@]21C 17147104 LKDYVUDIVKQQJE-YFWFAHHUSA-N 376.518 4.072 30 1 GIEF CC[C@H]1S/C(=N/N=C(\C)COc2ccccc2)N(c2ccc(OC)cc2)C1=O 95578201 LSIBWRLXUWMYEY-IQRJPBLOSA-N 397.500 4.365 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1cccc(Br)c1)[C@@H](C2)C3=O 587416841 GLPKXECAZZXHRJ-KXBFYZLASA-N 384.229 4.014 30 1 GIEF CSc1ccc([C@@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1 587847688 VEBWCJYTNWHMBA-ADLMAVQZSA-N 394.309 4.287 30 1 GIEF CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F 587894480 LSTVHODEAXHAKZ-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(-n2nc(C(=O)O)c3c2CCC3)c1 587905302 PLCMGXRWFYLXKM-UHFFFAOYSA-N 392.842 4.121 30 1 GIEF CCC(=O)C1=CN(CCc2ccccc2)[C@H](C(C)=C[C@@H](C)CC)[C@@](C)(O)C1=O 2356655978 DICOZIHHHHFBMM-VXWZWFMZSA-N 383.532 4.089 30 1 GIEF CCCCCCCCCCc1cc2cn([C@@H]3CC[C@H](CO)O3)c(=O)nc2o1 42784671 PCHKZDPUDNZFHP-MOPGFXCFSA-N 376.497 4.343 30 1 GIEF CCCC#CC#C[C@@H](O)CCCCCCC=CC#CC#CCCC(=O)OCC 2356460654 FEQWWLBNVBPZBI-XMMPIXPASA-N 380.528 4.401 30 1 GIEF CC(C)=C[C@H](O)C(=O)/C(C)=C/CC/C(C)=C/C[C@@]1(O)Oc2cccc(C)c2C1=O 14492202 VVBKGKVVVDCESM-BFWYERAYSA-N 398.499 4.218 30 1 GIEF COc1cc(/C=C2\CC/C(=C\c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC 28127310 BOGHVMXYHCPEGK-OTYYAQKOSA-N 395.411 4.451 30 1 GIEF N#CCCCSC1=NC(c2ccc(N)cc2)=C[C@@H](c2ccc([N+](=O)[O-])cc2)N1 103208452 VTDXFVAJBACLCS-IBGZPJMESA-N 393.472 4.255 30 1 GIEF N#Cc1cc(Br)c2[nH]c([C@H](CN)Cc3ccc(Cl)cc3)nc2c1 587070574 QJIVBXVAYWJRDU-LBPRGKRZSA-N 389.684 4.135 30 1 GIEF N#Cc1cc(Br)c2[nH]c(CCc3cc(F)c(F)c(F)c3)nc2c1 587138925 BLABCLREFOKVFJ-UHFFFAOYSA-N 380.167 4.400 30 1 GIEF N#CC[C@]1(c2ccc(O)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587338996 QXZFBBMAAKBHJF-FYYLOGMGSA-N 389.382 4.405 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccc(N4CCCCC4)cc1)[C@@H](C2)C3=O 587444827 QPBAKVLQCVQBTL-GBXCKJPGSA-N 388.467 4.242 30 1 GIEF N#CC[C@@]1(c2cccc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587567740 BPIXUZCCRQSDPS-KNQAVFIVSA-N 375.355 4.302 30 1 GIEF COc1ccccc1[C@]1(CC#N)N[C@@H](C)Cc2cc(Br)c(F)cc21 587735700 XGYPNNOYINCLAO-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2scnc12 587899236 YCGQRJGKBDSTOX-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC=C(C)CC[C@H](C(C)C)[C@H](OC(C)=O)[C@@H]2O[C@]21C 2356481408 PIRBWKHZKPMBQG-KOVVAJLHSA-N 378.509 4.356 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 26390826 HHROUKGGPXNOOL-RHZWZHOHSA-N 388.552 4.219 30 1 GIEF C=CCn1cc2c3c(cccc31)[C@H]1C[C@@H](C(=O)NC3CCCCC3)CN(C)[C@@H]1C2 27745895 OYVDLKGYUDVWEX-JMUQELJHSA-N 391.559 4.236 30 1 GIEF Brc1ccc(CO/N=C2/c3ccccc3OC[C@@H]2n2ccnc2)cc1 34656181 ZBQXUHIXBHSCPA-UBZKEQBWSA-N 398.260 4.200 30 1 GIEF O=C(NC(=O)c1c(F)cccc1F)Nc1cc(F)c(OC(F)(F)F)cc1F 103177569 NXAHHAYBBMTFAZ-UHFFFAOYSA-N 396.218 4.104 30 1 GIEF CC/C=C(\C)C[C@H](C)C[C@H](C)/C(O)=C1/C(=O)N[C@@H](Cc2ccc(O)cc2)C1=O 199422447 KGVANRZKBPUYPV-PWFBFJQWSA-N 385.504 4.223 30 1 GIEF N#Cc1cc2nc(-c3cc(-c4ccccc4)nc4c(Cl)cnn34)[nH]c2cc1C#N 587080913 HGLNMAPZHIBMHO-UHFFFAOYSA-N 395.813 4.336 30 1 GIEF COC1=C(OC)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2C1=O 587521767 CHQQDCRSVWNLDC-DEOSSOPVSA-N 390.435 4.127 30 1 GIEF Cc1ccnn1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882218 PSHGKBNXPYQFRJ-UHFFFAOYSA-N 398.293 4.198 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C)c(N)c(I)c1 587917618 NHAAZVCZZMHTKQ-UHFFFAOYSA-N 397.643 4.244 30 1 GIEF C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@H]12 2356488246 GDFFKFZGNXTLCE-WXVKEMSFSA-N 392.536 4.389 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]2[C@@](C)(CC[C@]2(O)C(C)C)CC1=O 2356663846 XZRIAJAPOCCPDH-IGABQKFOSA-N 398.499 4.040 30 1 GIEF CC[C@H](C)/C=C(C)\C=C\C1=CC2=C(Cl)C(=O)[C@@](C)(OC(C)=O)C(=O)C2=CO1 6412253 SWJLTKXURNHVHE-GEUGTSEKSA-N 390.863 4.300 30 1 GIEF CCOC(=O)C(C)(C)Oc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1 71333537 PWSQVYHLVMATON-VZUCSPMQSA-N 382.412 4.032 30 1 GIEF CN1[C@H]2CC[C@@H]1C[C@@H](OC(=O)N(Cc1ccc(C#N)cc1)c1ccsc1)C2 101151965 XUDSWTHYTNINGG-OPVJXMOQSA-N 381.501 4.388 30 1 GIEF CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)C(N[C@@H](C)C(=O)O)=CC1=O 102235625 IVKXCFKRBRWRDF-ABNZPVONSA-N 399.531 4.200 30 1 GIEF CC1(C)[C@H]2CC[C@@]1(C)/C(=C(\Br)I)C(=O)C2 102955666 VAHZRVBELPSBEY-SDJIQJSCSA-N 383.067 4.443 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3c(C(=O)OC)c(CCCCC)cc(O)c3[C@H]21 238759836 HULWPVGCNGVHFZ-BCTIBOENSA-N 388.504 4.493 30 1 GIEF O=C(CCCCc1ccn(Cc2ccc(-n3ccc4ccccc43)cc2)n1)NO 299824529 VUALYNHSKFMOKH-UHFFFAOYSA-N 388.471 4.094 30 1 GIEF Cc1cc2[nH]c(CCCCCC#CCO[C@@H]3CCCCO3)nc2cc1[N+](=O)[O-] 586911417 XZLBJWMFDPBJQX-NRFANRHFSA-N 385.464 4.429 30 1 GIEF CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H](CCC2=CC[C@H](c3ccoc3)OC2=O)C1(C)C 2356392473 CUEAZXOXMHQMMQ-MISYRCLQSA-N 386.444 4.077 30 1 GIEF N#C[C@@H](c1ccnc(NCCc2ccc(O)cc2)n1)c1nc2ccccc2s1 38331611 BIDRVSQGIUDCOE-INIZCTEOSA-N 387.468 4.102 30 1 GIEF C/C(=N\OCc1nc(-c2ccccc2)oc1C)c1ccc(OCC(=O)O)c(C)c1 66259489 PBHDPGOAVGEBLP-BUVRLJJBSA-N 394.427 4.363 30 1 GIEF COc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)c(Cl)c1)C2=O 299865225 SVUJCXFPKNGSMJ-NDENLUEZSA-N 387.863 4.295 30 1 GIEF C=CCc1cccc2nc([C@@](N)(c3ccccc3OCC)C(F)(F)F)[nH]c12 587091630 GTTLNGXJNFSTSP-IBGZPJMESA-N 375.394 4.455 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587349922 QUZSYVHONYNLSJ-QMHWCDLVSA-N 398.430 4.404 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1c[nH]c4cccc(Cl)c14)[C@@H](C2)C3=O 587421210 KPZQKMMGNGRBKC-ZSEKCTLFSA-N 378.815 4.386 30 1 GIEF COc1cc2c3c(c1)O[C@@]1(CCC[C@@]1(C#N)Cc1ccc(F)cc1)[C@@H](C2)C3=O 587429454 UDPCUGSVOMEZKV-TZYHBYERSA-N 377.415 4.257 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cn[nH]c2)c1 587882023 JSAZBTIWPQIADS-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF COc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cn1 587884092 CTLBOBHQQRPZMH-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CCCCCCCC[C@@H]1OCc2c[n+](C)c(C)c(OC(=O)N(C)C)c2CO1 653821676 MUOAMAUOYSSLJG-LJQANCHMSA-N 379.521 4.003 30 1 GIEF COC(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(Cc3cccc(F)c3)n2c1 95569340 AWVQUNUGSZCXRQ-UHFFFAOYSA-N 385.398 4.389 30 3 GIEF N#Cc1ccc(NC(=O)NC2C[C@@H]3CCC[C@H](C2)N3CCc2ccccc2)cc1 4883033 AUBFUEJVVWLZKT-NOTZXAQLSA-N 388.515 4.308 30 1 GIEF C=CCc1ccccc1OC[C@@H](O)CNC(C)(C)Cc1c[nH]c2ccccc12 26724685 IKUGRSUJJGQDNY-FQEVSTJZSA-N 378.516 4.247 30 1 GIEF CC1(C)C[C@H](n2cc(C3CCCCC3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O 96904264 BSUBEHCTPVPWOF-SFHVURJKSA-N 391.471 4.399 30 1 GIEF N#Cc1ccc2nc([C@H](c3ccc(Br)cc3)N3CCCC3)[nH]c2c1 586984574 GXTMXWGRIQNPPM-SFHVURJKSA-N 381.277 4.382 30 1 GIEF CN(C)Cc1ccc(-c2cc(C#N)c(NCc3cccs3)n3cnnc23)cc1 1772604296 QDRSIWHHOZUJJR-UHFFFAOYSA-N 388.500 4.003 30 1 GIEF CC1=C2CN(C(=O)OCC(C)C)CC[C@H]2C2=C(C(=O)c3ccccc3C2=O)[C@@H]1C 1638071 QFENZYCUJSYIED-HZPDHXFCSA-N 393.483 4.443 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@]24CC[C@]2(C)[C@@H]([C@H](C)NC)[C@H](O)C[C@]2(C)[C@@H]4CC[C@@H]13 5662448 BSNZFQANPMIOIU-TYZLDCHTSA-N 386.624 4.122 30 1 GIEF N#Cc1ccc(-c2ccc(OC[C@H](c3ccc(F)cc3)N(O)C=O)cc2)cc1 29333725 BXGFONUNBZSLOU-JOCHJYFZSA-N 376.387 4.332 30 1 GIEF COc1ccc(CN/C(=N\O)c2ccc(C)nc2Oc2ccc(OC)cc2)cc1 72184409 AFRGPAXQPLVQSN-UHFFFAOYSA-N 393.443 4.125 30 1 GIEF CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 103992968 RGPFOBDMTBISBL-PMIVHWTLSA-N 383.444 4.423 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)/C(C)=C/C)[C@@H]1OC(C)=O 238777615 ITVOVGSMBRWKBA-JSHINGFQSA-N 376.493 4.014 30 1 GIEF Cc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1CC#N 587748959 CDOKZDBGFUYLHR-YPMLDQLKSA-N 376.273 4.154 30 1 GIEF COc1cc(C#N)c(OC)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F 587943912 SVVMRTSZEJOJFA-UHFFFAOYSA-N 398.365 4.001 30 1 GIEF O=C[C@H](c1ccccc1)[C@@H]1NCC2(CCOCC2)c2cc(C(F)(F)F)ccc21 962948020 CZVKGJNLKMUTRI-UYAOXDASSA-N 389.417 4.381 30 1 GIEF C[C@H](Nc1ncnc(N)c1C#N)c1cc2ncc(Cl)n2cc1-c1ccccc1 1857568992 KOFDAKIKQAUBQM-LBPRGKRZSA-N 389.850 4.072 30 1 GIEF C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 253995363 WJGIEDHMNLLFDO-YJEDKTMASA-N 380.536 4.307 30 3 GIEF O=C(/C=C/c1ccc(CN2CCC(c3c[nH]c4ccccc34)CC2)cc1)NO 13528232 RNLNNSDEUMOJEY-MDZDMXLPSA-N 375.472 4.066 30 1 GIEF COC(=O)c1ccc(-c2ccc(Cl)cc2Nc2snc(O)c2C#N)o1 28707486 KZPZDNRBYDGTOW-UHFFFAOYSA-N 375.793 4.164 30 1 GIEF C[C@@H]1CC=C(c2cc(C3CCNCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1 29046732 NRRNXHWXRHOSFE-OAHLLOKOSA-N 389.503 4.204 30 1 GIEF COc1cc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 66258813 XQMPVEXPVBIKIZ-MKICQXMISA-N 396.439 4.006 30 1 GIEF O=C1Nc2ccccc2/C1=N/NC(=S)Nc1ccc(Oc2ccccc2)cc1 73157439 PRPPBHWEADUMGT-UHFFFAOYSA-N 388.452 4.122 30 1 GIEF COc1cc(C(F)(F)F)ccc1-c1cccc2c(CCN=C(N)N)cccc12 95594994 PVKWDOWNWNUNEL-UHFFFAOYSA-N 387.405 4.350 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 194819744 MLKZRKSYSJALJV-PYJJHCJGSA-N 378.512 4.472 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1C#N)[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 253639278 WERHCNOECYOTDI-ZYKCTSBTSA-N 391.511 4.056 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C(=O)N2CCSC2=S)cc1 587921463 ZJECPAURZYGLGJ-UHFFFAOYSA-N 387.913 4.222 30 1 GIEF C=C1C(=O)O[C@H]2c3c(C)c(OC(=O)c4ccc(OC)cc4)cc(C)c3CC[C@@H]12 1772642165 WODPTCMGMRFFIO-GHTZIAJQSA-N 378.424 4.248 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)ccc12 1857620741 VWVDPZYMTKEGDZ-PZJWPPBQSA-N 397.858 4.114 30 1 GIEF C#Cc1cccc(OC(=O)[C@H]2[C@@H](c3ccccc3)[C@H](C(=O)O)[C@@H]2c2ccccc2)c1 1857770917 VCYOWRNUPGDCHX-ZJZGAYNASA-N 396.442 4.472 30 1 GIEF COc1ccc(N2C(=O)c3ccccc3N/C2=C\C=C2\C=CC(=O)C(O)=C2)cc1 12478194 IVVUNJXIXCHRAZ-GBMQBKAOSA-N 386.407 4.116 30 3 GIEF OCCO[C@H]1CCCc2oc(-c3ccccc3)c(C#CC3(O)CCCCC3)c21 95567856 XPSJUVCKAGHSCN-FQEVSTJZSA-N 380.484 4.380 30 3 GIEF COc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2 101096088 ZVSMESDSZFNDMJ-UHFFFAOYSA-N 391.430 4.430 30 1 GIEF CC(C)=CC[C@]12OC(C)(C)[C@H]3C[C@@]4(OC(c5ccccc5)=CC(=O)C4=C[C@@H]31)C2=O 102215765 MYMLRJOATODGGM-ZGZPNVMRSA-N 390.479 4.415 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3CC[C@]12C 299804805 XOISNQGKACZMII-CQXABIMOSA-N 386.580 4.016 30 1 GIEF N#Cc1cc2nc([C@H](N)Cc3ccc(O)c(Cl)c3)[nH]c2cc1C(F)(F)F 587052995 XLFOCJAGECCLFJ-GFCCVEGCSA-N 380.757 4.055 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](C=O)(c1ccccc1Br)CC2=O 587456306 MVLLBVOXPUSKBL-IBGZPJMESA-N 389.245 4.167 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12 1857599482 IVUDIWYRPBANNV-AZUAARDMSA-N 385.822 4.245 30 1 GIEF C/C(COc1ccccc1)=N\N[C@H]1S[C@H](C(C)C)C(=O)N1c1ccccc1 1857620177 CQXXSUOIWVGPIZ-XUBUTTRTSA-N 383.517 4.119 30 1 GIEF COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCCC3)cc2)cc1OC 1857775413 ZCKUICVLUWNROO-ZHACJKMWSA-N 381.472 4.291 30 1 GIEF CC1=CC[C@@H]2[C@H](C=C[C@H](C)[C@H]2C(=O)C2=C(O)C(=Cc3ccc(O)cc3)NC2=O)C1 2356325514 PGZBSQFNTVASLO-JYJIFUJCSA-N 391.467 4.039 30 1 GIEF C[C@H]1C(=NO)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@H]1c1ccc(N(C)C)cc1 6576677 WJGIEDHMNLLFDO-WVZRZZCNSA-N 380.536 4.307 30 1 GIEF CCN(CC)c1c(C(=O)/C=C/c2ccccc2)c(-c2ccccc2)nn(C)c1=O 17196781 FVVVAESUPUISCI-WUKNDPDISA-N 387.483 4.190 30 1 GIEF Brc1ccc(NCc2ccc3cc2OCC#C/C=C/C#CCO3)cc1 169363431 APENECNMEPGVAN-OWOJBTEDSA-N 394.268 4.395 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169370082 HHROUKGGPXNOOL-HHVUQLPNSA-N 388.552 4.219 30 1 GIEF C[C@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)C=C(c2ccccc2F)NO1 587154705 GFYKVITYJRTSNK-GOSISDBHSA-N 399.223 4.127 30 1 GIEF COc1cccc([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1 587730000 FARYQRCZBCRIJZ-BLVKFPJESA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)c(I)c1 587917380 ITUXVLONZDEMCY-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)C(C)=CC)[C@H]1OC(C)=O 2356515269 ITVOVGSMBRWKBA-AGXPRLHUSA-N 376.493 4.014 30 1 GIEF COc1ccc2nc(NCCc3ccc(/N=C4\NCCS4)cc3)sc2c1 49020956 QRZODNJIPHRQEX-UHFFFAOYSA-N 384.530 4.283 30 1 GIEF COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)NCc1ccccc1 72185333 CZWPCGNFBQMZEF-UHFFFAOYSA-N 377.444 4.425 30 1 GIEF CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccccc5Cl)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O 96906653 MBGFMFMKKHZSFC-DRYCXKJXSA-N 397.858 4.000 30 1 GIEF C=CCC(=O)N[C@@H](C)c1ccc(OC2CN(c3ccc(OCC)cc3)C2)cc1 142233612 YVELFPRGDADNAL-KRWDZBQOSA-N 380.488 4.106 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C\C/C=C(\C)CC[C@@H]2OC(C)=O 238769411 LWIKHSRMXAERNW-NOUTXZMFSA-N 390.520 4.404 30 1 GIEF O/N=C(/CCCN1CCCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1 1857547906 VCXAHILCUQVCRK-CLCOLTQESA-N 390.890 4.045 30 1 GIEF C[C@H](C[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356379345 QMLUDLJUOLTINT-PYCCHIPPSA-N 386.532 4.382 30 1 GIEF C=C1C(=O)O[C@@H](CCCCCCCCCCCCCOC(C)=O)[C@H]1C(=O)O 2356478818 UJAPYEXSFLHVPF-OALUTQOASA-N 382.497 4.413 30 1 GIEF CC(=O)Oc1ccc2cc1-c1cc(ccc1OC(C)=O)CC(=O)C=CCCC2 2356601233 OSDLBJWTUCBCLW-UHFFFAOYSA-N 378.424 4.208 30 1 GIEF CCOC(=O)c1c(C)nc(-c2ccccc2)nc1/N=C(\O)Cc1ccccc1 1198679 OGBRCQGEGRIPEJ-UHFFFAOYSA-N 375.428 4.459 30 1 GIEF C/C(=N\Nc1cc(C)nc2ccc(C)cc12)c1cn(C)n(-c2ccccc2)c1=O 17108700 LUVOHAGEZZFNDE-KOEQRZSOSA-N 385.471 4.177 30 1 GIEF N#Cc1ccccc1Oc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)O)cc1 28522629 USYQCSQDTKUOAB-ZHZULCJRSA-N 384.391 4.206 30 1 GIEF C[C@@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1 29044726 DNXAQCPSKHSXSP-QGZVFWFLSA-N 382.769 4.450 30 1 GIEF COc1cc(O)c(Br)cc1/C=C/C(=O)c1cccc(N(C)C)c1 71333565 XYVCOXAHPTURBD-BQYQJAHWSA-N 376.250 4.125 30 1 GIEF Cc1ccc(/C(=N/O)N2CCCN(C)CC2)c(Oc2ccc3ccccc3c2)n1 72185835 VFFKMIVJTDGISV-LVWGJNHUSA-N 390.487 4.109 30 1 GIEF C=CCN1CCc2c(cc(O)c(O)c2Br)[C@@H](c2ccccc2C)C1 87723288 LKNDWNGHBUERDE-QGZVFWFLSA-N 388.305 4.345 30 1 GIEF CCCCCCCCCCCCC#Cc1cn([C@@H]2C=C[C@@H](O)C2)c(=O)[nH]c1=O 95574372 MIGMCVCWUIUFDA-NHCUHLMSSA-N 386.536 4.061 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@@H](O)/C(C)=C/C/C=C(\C)CC[C@@H]2OC(C)=O 238783677 LWIKHSRMXAERNW-ZMHOGZJRSA-N 390.520 4.404 30 1 GIEF N#Cc1nc2nc(-c3cncc(-c4cc(Cl)cc(Cl)c4)c3)[nH]c2nc1C#N 587071497 NQHYOSCIFKCFOF-UHFFFAOYSA-N 392.209 4.132 30 1 GIEF Cn1cccc1[C@@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342241 MHCCRPFGQAZZCP-IFMALSPDSA-N 376.387 4.038 30 1 GIEF Cc1cccc(C)c1[C@@]1(C=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587813653 DJHIGEWNXGDKDW-DJJJIMSYSA-N 376.269 4.182 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2ccc(O)nc12 587886087 BDWRYSQLJXPFTO-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2cnc(CCC(=O)O)o2)cc1 587906495 HYSZWIWPCXPQRW-UHFFFAOYSA-N 381.815 4.421 30 1 GIEF O=C(/C=C/c1ccccc1Cl)c1cccc(OCCCN2CCOCC2)c1 1857606946 GCVNEOHDCJIXML-MDZDMXLPSA-N 385.891 4.337 30 1 GIEF CC[C@H](C)C=C(C=CC[C@@H](C)CCC(=O)C1=C(O)C[C@H](C)OC1=O)C(=O)O 2356624729 MMNRVDASUDVFLS-ZNMIVQPWSA-N 378.465 4.123 30 1 GIEF C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)C=C[C@H](C)COC(C)=O)[C@@H]2C 2356691800 WTMPWLYHFOCWAX-AUMZIBBMSA-N 388.504 4.181 30 1 GIEF CCc1csc(N2[C@@H](C#N)[C@@H](c3ccccc3-c3ccc(F)cc3)[C@@H]2CO)n1 95871849 RTLOYVVYAODTKM-PCCBWWKXSA-N 393.487 4.368 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)c2ccc([125I])cc2)cc1 101101421 OZBWMKUXDHFFFT-RPCHDZSJSA-N 375.226 4.253 30 1 GIEF N#Cc1ncc(-c2nc3c(Br)ccc(Br)c3[nH]2)s1 587021859 SFMVBMIEOLOYIV-UHFFFAOYSA-N 384.056 4.083 30 1 GIEF Cc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1F 587089766 XWBZYHDZAYHBTL-UHFFFAOYSA-N 394.193 4.093 30 1 GIEF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(C#N)c(Cl)c1 587867049 QWXRCKGFTROPBW-UHFFFAOYSA-N 378.741 4.487 30 1 GIEF CCOc1ccc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1 587876731 KOIAKXKXJLQOGX-UHFFFAOYSA-N 376.283 4.297 30 1 GIEF COc1cc(/C=N/Nc2ccc(-c3ccc(Cl)cc3)nn2)cc(OC)c1OC 653799374 QWYQEVZILXKETF-WSDLNYQXSA-N 398.850 4.269 30 1 GIEF CCCCCCCCOC(=O)[C@]1(CCC(=O)O)NCCc2c1sc(C)c2C 963015309 WUQXAAYMQGIZCM-OAQYLSRUSA-N 395.565 4.474 30 1 GIEF CC1(C)[C@H]2CC[C@]1(C)[C@@H](/N=C(\N)Nc1ccccc1I)C2 26487795 IHGPGLBRYYVGAG-PZSREKOKSA-N 397.304 4.233 30 1 GIEF COc1cccc(-c2nc(SCc3ccc(Cl)cc3)[nH]c(=O)c2C#N)c1 26579375 AUWOFBBBWJMHQG-UHFFFAOYSA-N 383.860 4.263 30 1 GIEF CCOc1ccc(Oc2cc(/C(=N/O)NCc3cccc(OC)c3)ccn2)cc1 72181257 WHSZBFJPSUGYTF-UHFFFAOYSA-N 393.443 4.207 30 1 GIEF CCCOC(=O)c1cccc(-c2ccc([C@H]3COC4(C=CC(=O)C=C4)O3)cc2)c1 96916700 RVQKYRJXWCBVJI-JOCHJYFZSA-N 390.435 4.400 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc(C(=O)OC)cc(Cl)c2[nH]1 587228270 LSZCNXLVONZJEC-UHFFFAOYSA-N 393.915 4.412 30 1 GIEF CC(C)(C)OC(=O)N1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H](C#N)C1 587517350 LNJFWQFOQHAGKS-HJPURHCSSA-N 396.487 4.050 30 1 GIEF C=CCOc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893450 UIXXNMJRLNLDES-UHFFFAOYSA-N 392.257 4.408 30 1 GIEF C=CC[C@@H]1CCCC[C@@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963142001 LLGMISPKZUUFDD-RCDCFZSISA-N 392.521 4.351 30 1 GIEF C#Cc1ccccc1[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963194780 RENJMVUKDUBTSJ-HKUYNNGSSA-N 393.792 4.203 30 1 GIEF CC[C@@H](C)C=C(C)C=CC1=CC2=CC(=O)[C@]3(C)OC(=O)C(C(C)=O)=C3C2=CO1 2356584924 XGMCSYYKIOLCAW-ZLOXQWCVSA-N 380.440 4.043 30 1 GIEF N#Cc1cc(F)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(F)c1 587558428 SDONAIHRZKNPSU-NQIIRXRSSA-N 379.318 4.245 30 1 GIEF Cc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NCCC2 587886738 XDFZKNNAQBGUCU-UHFFFAOYSA-N 387.310 4.370 30 1 GIEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1Cc1cccc(O)c1O 2356537079 XMGWDIOTCOPQJS-UHFFFAOYSA-N 392.407 4.005 30 1 GIEF CC[N+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)/C=C/c2ccccc2)C1 1613991 ZHAKLYFQWBJDPB-CBOBOAMNSA-N 376.520 4.200 30 1 GIEF N#Cc1ccc([C@@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 27760134 NXCNRQBBNYHOOQ-GDEHVPBPSA-N 378.428 4.167 30 1 GIEF Cc1ccc(-c2ccc(-c3cccc4ccccc34)n2CC(=O)N=C(N)N)cc1 29040142 WYRNQMHJISCWDF-UHFFFAOYSA-N 382.467 4.084 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCC#N)cc2)N1 587728726 AUVLPEXFJURHBD-BLVKFPJESA-N 389.268 4.288 30 1 GIEF C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)ccc12 1857620739 VWVDPZYMTKEGDZ-CTNGQTDRSA-N 397.858 4.114 30 1 GIEF CO[C@@H]1C[C@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC=C(C)C(=O)O)C1=O 2356617151 SNQNGOWFRZYHQG-RBUKOAKNSA-N 392.492 4.021 30 1 GIEF COc1ccc(OC)c(-n2cnc3cc(/C(O)=N/Cc4ccco4)ccc32)c1 2926160 MIIVZWJXZMQLNO-UHFFFAOYSA-N 377.400 4.141 30 1 GIEF Cn1c(N/N=C/c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c(C#N)c1=O 6523612 KCUGCLUEEAVVSH-FOKLQQMPSA-N 398.253 4.072 30 1 GIEF CCC[C@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1 28823173 JVTBVFIJWURDDS-AWEZNQCLSA-N 392.908 4.088 30 1 GIEF COc1cc2c(cc1C(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)SCO2 114993066 RKWFEZWHNWSAJD-AATRIKPKSA-N 388.441 4.059 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4[C@@H](C)C(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 169714138 LNMAECPRKKFQNM-FZIKJVDYSA-N 384.564 4.149 30 1 GIEF Cc1cc(C)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)nc2c1 587089047 IFYMIKQDNIHPTF-UHFFFAOYSA-N 390.230 4.262 30 1 GIEF N#Cc1cc2nc(Cc3csc4nc(-c5ccc(F)cc5)cn34)[nH]c2cc1C#N 587166058 LQZDQLUFZIPCSP-UHFFFAOYSA-N 398.426 4.412 30 1 GIEF C=C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CN1CCCCCC1 587875569 XVZOQSNRZLVIKL-UHFFFAOYSA-N 379.331 4.088 30 1 GIEF CCOC(=O)c1cc(C)nn1-c1ccccc1C#Cc1cc(Cl)ccc1OC 587902507 GFPYPOXOZBXXTM-UHFFFAOYSA-N 394.858 4.419 30 1 GIEF COc1cc(Cl)c(Cl)cc1N/C(O)=N/S(=O)(=O)c1ccc(C)cc1 26467233 KJSMOVUUVYYYPK-UHFFFAOYSA-N 389.260 4.025 30 1 GIEF O=[N+]([O-])c1ccc(NC(=S)N/N=C/c2cc3ccccc3nc2Cl)cc1 72110130 PDSOACYUFBFKSJ-VXLYETTFSA-N 385.836 4.117 30 1 GIEF Cc1ccc(C2=C(c3ccccc3)C3(C=CC(=O)C=C3)N(C)C2=O)cc1Cl 473133138 YFGTYIZPDRBPEV-UHFFFAOYSA-N 375.855 4.465 30 1 GIEF COc1cccc([C@H](C=O)[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587811842 XLURBRKBXMPIMP-DQNAHFDYSA-N 392.268 4.155 30 1 GIEF Cc1cccc(C)c1[C@]1(C=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587813137 BGCFWZWWVIOKLD-YJYMSZOUSA-N 376.269 4.182 30 1 GIEF CO[C@@H]1C[C@H](O)C(O)=C(CC=C(C)CCC=C(C)CCC[C@H](C)C(=O)O)C1=O 2356557697 XWHPUGPMFIXLGT-YTQUADARSA-N 394.508 4.101 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CCNC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26396252 JGGMMVXRXBIZQV-OWRMNSOESA-N 386.580 4.160 30 1 GIEF O=C(O)C#Cc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1 45350066 CUWDWCVTMUTFJT-UHFFFAOYSA-N 396.446 4.142 30 1 GIEF Cc1ccc([C@@H]2N=C(Nc3nc4ccccc4o3)NC3=C2C(=O)CCC3)s1 66128861 BKVMKQXBPBCYOA-SFHVURJKSA-N 378.457 4.317 30 1 GIEF Cc1ccsc1[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065039 LIUXEZMLWWDUQE-ZWKOTPCHSA-N 399.516 4.079 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(F)c2)c2cccc(OC)c12 101657107 HLBHMUUNXSMTGA-ODLFYWEKSA-N 397.402 4.025 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3CC3(F)F)cc2)cc1 113411810 NYIYRBUGULPMQC-HRAATJIYSA-N 383.438 4.188 30 1 GIEF N#Cc1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1O 587188628 RTIODZJSCJBKNJ-UHFFFAOYSA-N 398.138 4.468 30 1 GIEF C#CCOc1c(CC=C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1OC 587401128 QGBUGMATHLQOOD-HXUWFJFHSA-N 377.440 4.033 30 1 GIEF Cc1ccc(C(=O)O)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877701 RVNVYOXEJRKRTE-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnccc1-c1cccnc1 587888565 OQAFUQXKNUUYCA-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1F 587894449 KLYPEALQYKBJTG-UHFFFAOYSA-N 385.653 4.079 30 1 GIEF CCC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894601 QNCUHXXVHYRSIY-UHFFFAOYSA-N 392.257 4.436 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCOc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1 2356478821 UPQUBZPMFMIRBK-GOSISDBHSA-N 396.439 4.400 30 1 GIEF CCON/C(C)=C1/C(=O)C(CC)=C(c2ccccc2)N(c2ccccc2)C1=O 103871732 HOIUCIXWVCMCPW-SILNSSARSA-N 376.456 4.239 30 3 GIEF N#C[C@H](c1cccnc1)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O 73409460 VMIOHGAYYPWESB-LJQANCHMSA-N 386.842 4.149 30 1 GIEF CC[C@H](C)Nc1ncc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)c(-c2ccc(C#N)cc2)n1 82158879 HYIVKXFPYHUQAY-BBWFWOEESA-N 391.519 4.344 30 1 GIEF Cc1cccc(C)c1Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1 118367587 RYOUHXAFELORQW-UHFFFAOYSA-N 383.492 4.233 30 1 GIEF Cc1ccc(-n2cnnc2SCc2nc3cccc(C#N)c3[nH]2)cc1Cl 586967740 DVUVTPSWEOOPDM-UHFFFAOYSA-N 380.864 4.269 30 1 GIEF O=C[C@@]1(Cc2cccc(Br)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587505551 UYANDVLQKVHQFB-OAQYLSRUSA-N 399.284 4.474 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=CC(=O)C=C2C(C)(C)C)N1 587823872 SBYXZHXRPXWDMC-NSPYISDASA-N 378.285 4.429 30 1 GIEF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl 587881210 QAODFJHCTGRWKM-UHFFFAOYSA-N 382.674 4.366 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(O)ccnc12 587886467 HULZWAPTJWLOOB-UHFFFAOYSA-N 399.277 4.266 30 1 GIEF COc1ccc(Cl)cc1C#CCc1cc2c(cc1Br)OCO2 587898838 SIUHVAUVXUDFLI-UHFFFAOYSA-N 379.637 4.434 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(C(=O)c2c[nH]c(C(=O)O)c2)c1 587904512 OFSPZFBLUUBKJC-UHFFFAOYSA-N 379.799 4.006 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 2356380861 SQVLUKXMKYWAOR-GOSISDBHSA-N 382.456 4.240 30 1 GIEF CON=C(C(=O)O)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1 2356828135 ISZQNKFXNXQTTF-UHFFFAOYSA-N 394.349 4.081 30 1 GIEF CC[C@H](C)C=C(C)C=CC=CC(=O)C1=C(O)N(O)C[C-](c2ccc(O)cc2)C1=O 2356841556 NJXJHMMABKQPLW-HNNXBMFYSA-N 396.463 4.032 30 1 GIEF COc1cc([C@@H]2C3=C(N=C(C)[C@@H]2C#N)c2ccccc2C3=O)cc(OC)c1OC 38199265 VVZAJUJVVXRCFX-LPHOPBHVSA-N 388.423 4.018 30 1 GIEF CC[C@H](C)OC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575440 UJKLXHUBMDNJOB-NJGYIYPDSA-N 386.157 4.363 30 1 GIEF biogenic COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)(c1cccc(F)c1)[C@@H](C2)C3=O 587429835 XHDYGWNBUNPUIZ-RDPSFJRHSA-N 385.394 4.397 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=C2C[C@H](CC#N)O3)N1 587733590 OUZKFQLXEDCJQL-AGMRTUQYSA-N 391.284 4.458 30 1 GIEF O=Cc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2c1 587887971 DXYMBENOHOOGGQ-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2c1C(=O)CC2 587888170 JALXBRLJBZTXDP-UHFFFAOYSA-N 386.278 4.141 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)CC(=O)C(F)(F)F)cc1 587912109 ASXWMHNYYLLINN-UHFFFAOYSA-N 395.764 4.208 30 1 GIEF CCCCCCCCCCC[C@H](CC1=C[C@H](O)C=C(OC)[C@@H]1O)OC(C)=O 1857553571 OZUWPSXZAKBEHP-TUNNFDKTSA-N 382.541 4.421 30 1 GIEF C=C1C[C@H](OC(=O)C=C(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@@H]2OC(C)(C)O[C@H]12 2356416987 MQINPODEJJHMGZ-DLVWLYBMSA-N 392.536 4.148 30 1 GIEF CN1CCC(n2cc(-c3ccc4c(c3)CC/C4=N\O)c(-c3ccncc3)n2)CC1 35983365 HRKVZMGUPVYSKL-XTCLZLMSSA-N 387.487 4.003 30 1 GIEF CCCCOC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575399 CGSFDPJUSOBKQT-ZCFIWIBFSA-N 386.157 4.365 30 1 GIEF biogenic COc1cccc(-c2nccnc2C2CN(c3nc4ccccc4cc3C#N)C2)c1 140138725 UUBYWESYFGNMSH-UHFFFAOYSA-N 393.450 4.176 30 1 GIEF 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]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1 169362162 DAAHEUNMFJQIDX-ZEBNQKSGSA-N 378.512 4.162 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C\C(=O)OC[C@H](O)CO 238770852 VBKSFYCGSRJRKA-SJBBAZFKSA-N 378.553 4.408 30 1 GIEF C#CC[C@@H](C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 299860372 GOBMSZHARFDNEY-SECBINFHSA-N 378.288 4.451 30 1 GIEF CN(C(=O)OC(C)(C)C)[C@H](c1ccccc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 587190970 KBDDPOWWVRSIIE-LJQANCHMSA-N 387.443 4.263 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](CCc2ccc(CC#N)cn2)N1 587768399 CRGGWPLBPVAMCO-CWTRNNRKSA-N 388.284 4.257 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@@]3(C(=O)C=C(C(C)(C)C)C=C3C(C)(C)C)c3cccc1c32 963036532 TXGABNYPQUFHCR-BZQUYTCOSA-N 392.543 4.463 30 1 GIEF CC(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](C=O)[C@H]2[C@@H]1OC(=O)C=Cc1ccccc1 2356600005 VPYYXCQUPJYKIT-XCPBXCDKSA-N 384.516 4.270 30 1 GIEF COC(=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 3929026 VJVONQVYXQDNIM-DAFBLYKGSA-N 380.525 4.477 30 1 GIEF C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](OC(=O)C/C(C)=C\C)[C@@H]1OC(C)=O 238765007 JCDDNOHNIWUXMU-ZAUPGXLHSA-N 390.520 4.404 30 1 GIEF COc1cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894479 LQJSYDMIQLVJEV-UHFFFAOYSA-N 380.246 4.046 30 1 GIEF CC(C)(S)C[C@]1(C)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963174118 FHCCOLMINPKEDE-WFASDCNBSA-N 381.847 4.271 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@](C)(O)[C@@H]1Cc2c(c3ccccc3oc2=O)O1 2356674715 RKKVQLIIGOFPJB-IZIIKQMZSA-N 398.499 4.291 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@@H]3CC[C@@]21C 27204763 FNCHMGDHRYLUEU-BTPIWGNASA-N 389.543 4.051 30 1 GIEF O=C1C(Cl)=C(C2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)c2ccccc21 59282031 XXVKLJDLGVDXDU-UHFFFAOYSA-N 383.186 4.131 30 1 GIEF C#CC[C@H](C)n1c(Sc2ccc(Cl)cc2Cl)nc2c(N)ncnc21 299855647 BDEUROAQBFDQAP-VIFPVBQESA-N 378.288 4.451 30 1 GIEF CCCc1c(O)ccc2c1O[C@@](CC#N)(c1[nH]c(C)c(C(C)=O)c1C)CC2=O 587487122 VHKXUBQFKKKKEK-JOCHJYFZSA-N 380.444 4.267 30 1 GIEF COc1ccc(C#N)cc1[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587728752 BDEQVTLQZMARTM-XTZNXHDOSA-N 375.241 4.092 30 1 GIEF O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)F)c(F)c1F 103177698 IYEDKEGTVUGMGP-UHFFFAOYSA-N 396.218 4.104 30 1 GIEF N#C[C@H]1c2nc3ccccc3n2C(=N)[C@@H](C#N)[C@@H]1c1ccc(Br)cc1 169690457 XTWPZUJFYGHEHP-VBQJREDUSA-N 390.244 4.169 30 1 GIEF FC(F)=C(C[C@H]1CCCN1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1 587088343 LKYWBBHPZZTWNK-SSDOTTSWSA-N 382.283 4.362 30 1 GIEF COc1cc2c3c(c1)O[C@@](CCC#N)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587419045 ROEHEOYHKPLOKG-JXFKEZNVSA-N 398.256 4.404 30 1 GIEF Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc2ccccc12 587878828 AYBMMOZGMDIZBB-UHFFFAOYSA-N 383.278 4.439 30 1 GIEF CC1=CC(=O)c2c(O)cccc2[C@@]12c1cccc(F)c1CCN2[C@@H]1CCSC1 962723140 ZYTSKHXSQLZWMM-CMJOXMDJSA-N 395.499 4.281 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 84728527 NGANUCHDMKNLGE-YNAYMFOQSA-N 393.527 4.066 30 1 GIEF CC1(C)[C@H]2CC[C@@]1(C)[C@@H](/N=C(\N)Nc1ccccc1I)C2 169296531 IHGPGLBRYYVGAG-YLVFBTJISA-N 397.304 4.233 30 1 GIEF C=C1C(=O)O[C@@H]2[C@H]1C[C@H]1O[C@]1(C)CCC=C(C)CCC[C@@H](C)[C@@H]2OC(C)=O 299806684 KSMMWIWWLQEPOL-AGXPRLHUSA-N 376.493 4.110 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc[nH]n2)s1 587897828 XCFRWKUVTMSHTL-UHFFFAOYSA-N 390.295 4.155 30 1 GIEF C[C@H]([C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC=O)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 2356630086 BRKREXSOPCTPTI-ORPDMDHOSA-N 386.580 4.014 30 1 GIEF CC(=O)O[C@]1(C)CCC(=C(C)C)C(=O)[C@@H]2O[C@@]2(C)CCC=C(C)[C@@H](O)CC1 2356759551 YDCIWGCXNIKFHT-UVUJQTEASA-N 378.509 4.033 30 1 GIEF N#C[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(O)c1 13802085 WEYKBNXSBLQOIY-SFHVURJKSA-N 384.907 4.417 30 1 GIEF Cc1ccc(N(C)C[C@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)cc1 98085401 YZWBSRMFZDCQFG-ZWUNQBBJSA-N 397.540 4.288 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@]23CC[C@@H]4[C@@](C)(C=O)CCC[C@]4(C)[C@@H]2CC[C@@H]1C3 104361061 GBAYHCBQSSWKTG-JWKLWIPVSA-N 390.520 4.073 30 1 GIEF in-man C=C(C)OC(=O)N1CCC(N(C(=O)c2ccc(-c3cnco3)cc2)C2CC2)CC1 207697222 UCVMZHICTSFMRG-UHFFFAOYSA-N 395.459 4.081 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2ccnc(Br)c2[nH]1 587228563 SSSSGQGPIAWHHV-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587788020 YXBMXWLMVBAGKU-ZIAGYGMSSA-N 385.345 4.397 30 1 GIEF COC(=O)C1(c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CCC(=O)CC1 587905630 CLCOINAOEDWCOW-UHFFFAOYSA-N 396.870 4.302 30 1 GIEF COC1(OC)C(C(C)C)=C(O)C(=O)C2=C1[C@H]1C[C@@H]3C(C)(C)CCC[C@@]3(C2)O1 2356651831 DUKISIWLCZYVFM-PZPWOCDFSA-N 376.493 4.081 30 1 GIEF C=C(C)CCN1C(=O)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)OC)=C1C 38142373 CQVJKMGUCGAFSU-MRXNPFEDSA-N 382.382 4.185 30 1 GIEF Cc1cc([C@H](O)c2ccccc2Br)nc(Nc2ccc(C#N)cc2)n1 72112964 FBCFFSPCJPVWBJ-GOSISDBHSA-N 395.260 4.245 30 1 GIEF N#Cc1cc(Br)c2[nH]c(C[C@@H](N)c3ccccc3Cl)nc2c1 587057021 NDXCSSBCMHLQJE-CYBMUJFWSA-N 375.657 4.093 30 1 GIEF C#CCOc1ccc([C@H]2CC(=O)c3ccc(O)c(CCC)c3O2)cc1OCC 587476285 ANKBZIBJIGJYAT-OAQYLSRUSA-N 380.440 4.462 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccccn2)n1 587890305 ZQFQHGSRQFTSHR-UHFFFAOYSA-N 396.277 4.161 30 1 GIEF CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@H]1C(C)C 2356634324 CCQQLNBOUQGCJN-BEZXDORVSA-N 378.509 4.356 30 1 GIEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95896214 NGEJRVOWBBAFCN-YTFSRNRJSA-N 393.531 4.339 30 1 GIEF O=C1Nc2ccccc2[C@@H]1/C=N/CCCNc1ccnc2cc(Cl)ccc12 169724605 WQHPTVGEVCPGHE-WQGFDPGOSA-N 378.863 4.497 30 1 GIEF COC(=O)/C=C(\CC[C@@H]1[C@@H](C=O)C=C[C@@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 238757929 XBKXMAGXISUQHP-FLLMVJCZSA-N 390.520 4.263 30 1 GIEF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H](C)c4ccc(C#N)cc4)ncc23)ccn1 261170495 SVNQVBGYFBHCBG-CQSZACIVSA-N 397.442 4.083 30 1 GIEF C#CCCOc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587595994 MMAKDPGPHSMUSH-XUZZJYLKSA-N 386.403 4.497 30 1 GIEF CC1=CC(=O)C(C(C)C)=C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587822408 KFMAKHCIGMREKK-BUXKBTBVSA-N 378.285 4.429 30 1 GIEF Cn1cc(C=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884319 IYYBFDRVOFTYDM-UHFFFAOYSA-N 399.277 4.008 30 1 GIEF N#Cc1cccc(CN2CCOC[C@@H]2c2ncc(-c3cccc(Cl)c3)[nH]2)c1 2356302239 PLOJNSYZHYAVNV-HXUWFJFHSA-N 378.863 4.175 30 1 GIEF C=C(C)C(=O)c1ccc(OCc2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1C 45314655 LARZMLYEAVVQER-UHFFFAOYSA-N 379.372 4.291 30 1 GIEF COC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)N=C(C)/C2=C(\O)OC)cc1 103993136 HJAWHNOQFADTFU-QUWSGOTNSA-N 383.444 4.091 30 1 GIEF C=C1C[C@H](O)/C=C(\C)CC[C@@H]2/C(=C/C=C/C(C)(C)OC)[C@@H](OC)O[C@H](OC)[C@@H]12 238749450 ITJGGQBNZBMBLH-GEDRHNQBSA-N 392.536 4.149 30 1 GIEF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC1CCCC1 473105985 VTYPHPHCZYEQRJ-UHFFFAOYSA-N 382.460 4.168 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccn2c(Cl)cnc12 587891041 KSPPYMVSYKEGNU-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF O=Cc1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl 587892602 VHUREJPZNVAPJU-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF C=C1C(=O)O[C@H]2[C@H]3O[C@H](C[C@H]12)[C@@](C)(OC(C)=O)CCC=C(C)CCC[C@@H]3C 2356480189 SIDORMWRZIUUDO-WUDQOWRRSA-N 376.493 4.110 30 1 GIEF CC(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H](CC2(C)C)[C@]2(CO2)C1 2356484408 SQOGHDPATRJCFB-AKYZYRQPSA-N 398.499 4.315 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 36188878 XOISNQGKACZMII-LORBFRTISA-N 386.580 4.016 30 1 GIEF Cc1nc(Nc2c(Cl)cc(C#N)c(Cl)c2Cl)c(=O)n([C@H](C)C2CC2)n1 49035848 YHYKEAJHBMENHP-SSDOTTSWSA-N 398.681 4.493 30 1 GIEF N#Cc1ccc(N2CCN(CC[C@@H](O)c3csc4ccccc34)CC2)cc1 71294262 IANRROVFSPTZDU-OAQYLSRUSA-N 377.513 4.019 30 1 GIEF N#C[C@H]1[C@@H](c2ccc(C3=CCCC3)cc2)[C@@H](CO)N1C(=O)Nc1ccccc1F 95897857 FLFQEHPKYWJSIE-BHDDXSALSA-N 391.446 4.277 30 1 GIEF COc1ccc(/N=C/c2c(O)n(-c3cccc(C)n3)c(=O)c3ccccc23)cc1 169688837 KLVUSXNJUCCGSS-ZVHZXABRSA-N 385.423 4.159 30 1 GIEF N#C[C@@H]1C(=N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc2c(c1)OCO2 169721909 PHIJJWOYZQNENA-VWKPWSFCSA-N 386.407 4.047 30 1 GIEF C=CCc1cc2c(cc1O[C@@H](C)Cc1cc(OC)c(OC)c(OC)c1)OCO2 473126192 ZUGSLMBBUQOTHL-AWEZNQCLSA-N 386.444 4.180 30 1 GIEF CCC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587894077 RUWSBHLUTPUZGZ-UHFFFAOYSA-N 392.257 4.436 30 1 GIEF CCc1sc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587896991 SEJLQOXFIFWMPE-UHFFFAOYSA-N 380.296 4.140 30 1 GIEF N#CC1(C#N)[C@H](c2ccccc2)C=C[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 1652588 YXRGKTJRPQYRIH-VQTJNVASSA-N 379.379 4.099 30 1 GIEF CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCCCCCC2)CN2CCC1CC2 29047205 XELSLLUJXUXNOB-RPBOFIJWSA-N 381.560 4.349 30 1 GIEF N#Cc1c(-c2ccc(C(F)(F)F)cc2)cc(NCCN)n2c1nc1ccccc12 72108142 OZFLZOKEBJPKNO-UHFFFAOYSA-N 395.388 4.416 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cccc12 101465281 RMCFGXAENLEPOZ-ODLFYWEKSA-N 397.402 4.025 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@@]21C 169354433 LKDYVUDIVKQQJE-ZOCXKQACSA-N 376.518 4.072 30 1 GIEF COc1cc(/C=C2\Oc3cccc(OC)c3C2=O)c(OC)cc1Br 261187252 XVPIIWZKYHSKTR-PXNMLYILSA-N 391.217 4.091 30 1 GIEF N#Cc1cc(Cl)cc(C#CC=C2CCN(c3ncccc3[N+](=O)[O-])CC2)c1 473249388 WJXUZADENOKCTO-UHFFFAOYSA-N 378.819 4.093 30 1 GIEF O=Cc1ccnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587888224 DWMHKZYSMIWARN-UHFFFAOYSA-N 397.261 4.065 30 1 GIEF C[C@]1(c2cn3cccnc3n2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963195236 OMQGCGBLQUOIQN-ZJSXRUAMSA-N 379.467 4.116 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/c1cc[n+](Cc3ccc(C)cc3)cc1)C2 1772598888 MHUOHSWDRJFQQV-CIAFOILYSA-N 386.471 4.170 30 1 GIEF COc1cc(O)c(C(=O)C=Cc2ccccc2)c2c1[C@@H](c1ccccc1)[C@@H](O)O2 2356433859 WUINAHJBQJGVTG-YKSBVNFPSA-N 388.419 4.140 30 1 GIEF COc1ccc(/N=C2\NC[C@H](Cc3ccc(Br)cc3)S2)cc1 974837 PEDWTSPDIWXPOU-INIZCTEOSA-N 377.307 4.393 30 3 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)C2CC2)s1 587897759 SKUXJISHNRWADT-LJQANCHMSA-N 394.323 4.209 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2ccnc2SCC(=O)O)cc1 587919256 JSXQXHZSXDTPBY-UHFFFAOYSA-N 398.871 4.111 30 1 GIEF CC(C)n1cc(C2=C(c3c[nH]c4ccccc34)C(=O)N(O)C2=O)c2ccccc21 1857650402 QRULFZAODSXOSD-UHFFFAOYSA-N 385.423 4.372 30 1 GIEF CC(=O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@]12C 2356545590 VWSIRBHDCATCTC-XAPVIXHLSA-N 376.493 4.015 30 1 GIEF C[C@H]([C@@H](O)c1ccccc1)N(C)/C(=N/c1ccc(Cc2ccccc2)cc1)NC#N 13863337 UFHMTJXWLIGFEQ-NTKDMRAZSA-N 398.510 4.389 30 1 GIEF COc1ccc2[nH]cc(-c3csc(/N=C(\N)NCc4ccccc4)n3)c2c1 27634063 LPTJHULEFLNLSG-UHFFFAOYSA-N 377.473 4.036 30 1 GIEF CCOc1ccccc1CN/C(=N\O)c1cccnc1OCc1ccccc1F 72101772 QUIPRFIFHFYSQA-UHFFFAOYSA-N 395.434 4.124 30 1 GIEF CC(=O)OC/C(C)=C/CC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 238760594 VGHJOPSBAYWMSB-NADZRFFESA-N 388.504 4.015 30 1 GIEF Cc1cc(C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)ncc1C(N)=O 299825441 MFBGMZMEEMTPRD-UHFFFAOYSA-N 383.411 4.077 30 1 GIEF COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)CC(=O)c2ccc3c(c2O1)CCCC3 587509480 ZIRCODDKLMBCJY-MBSDFSHPSA-N 383.488 4.408 30 1 GIEF N#CC[C@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587571409 OAEKUFNDFPTJCM-SIKLNZKXSA-N 393.345 4.441 30 1 GIEF Cc1cc(C)cc([C@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587816296 WBEDJPAIXWXBAA-DJJJIMSYSA-N 376.269 4.182 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cn2ccnc12 587891121 OQZMSNJQLLMRQZ-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cnc2c(Br)cc(Cl)nn12 587912479 PKEIEOWIYSEWMT-UHFFFAOYSA-N 397.059 4.207 30 1 GIEF CN(C)CCNc1cncc(-c2ccc3[nH]cc(-c4ccc(C#N)cc4)c3c2)n1 1857751821 ONBYHZKTWDQADU-UHFFFAOYSA-N 382.471 4.137 30 1 GIEF CC1=C2CN(C(=O)OCC(C)C)CC[C@H]2C2=C(C(=O)c3ccccc3C2=O)[C@H]1C 1638070 QFENZYCUJSYIED-JKSUJKDBSA-N 393.483 4.443 30 1 GIEF N#Cc1c(O)nc(Sc2nc3ccccc3nc2Cl)nc1-c1ccccc1 66101929 IUCMLYQNNCYYDG-UHFFFAOYSA-N 391.843 4.469 30 1 GIEF Cc1ccsc1[C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 82065040 LIUXEZMLWWDUQE-ROUUACIJSA-N 399.516 4.079 30 1 GIEF CCOC(=O)C1=C(c2ccccc2)N=C2CCCC(=O)[C@@H]2[C@@H]1C#Cc1ccccc1 169715304 SRUMSQVCPLFRPK-NZQKXSOJSA-N 397.474 4.453 30 1 GIEF COc1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1OC 586910178 MVPSHGDQWJBNQY-QFIPXVFZSA-N 386.492 4.230 30 1 GIEF Cc1cc(Br)ccc1OCc1nc2cc(Cl)nc(C#N)c2[nH]1 586981134 KXSREYZKVZRFBM-UHFFFAOYSA-N 377.629 4.133 30 1 GIEF CCOC(=O)c1nn(-c2c(Cl)cc(Cl)cc2Cl)c(OCC)c1C#N 587876560 RDJFDYWJCGUOCH-UHFFFAOYSA-N 388.638 4.280 30 1 GIEF N#Cc1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1 587885573 PGBWGCLYNYEXKD-UHFFFAOYSA-N 382.250 4.057 30 1 GIEF N#CC[C@]1(c2cc(F)ccc2Cl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962731452 SCHOOISBIUCUTD-WMZOPIPTSA-N 396.771 4.282 30 1 GIEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2ccccc2-c2ccccc2)C1 1857568242 HHQROCHSSAMUDN-HMKRNGOWSA-N 399.494 4.007 30 1 GIEF C=C(C)CN1CCN(c2ccc3c(c2)CN(C(=O)OCc2ccccc2)C3)CC1 1857758784 IWCOVZWJPVWEFW-UHFFFAOYSA-N 391.515 4.037 30 1 GIEF CCC(=O)[C@H](C)[C@H](OC(=O)[C@H](C)CC)[C@H](C)[C@H]1OC(CC)=C(C)C(=O)[C@@H]1C 145419114 DMAHVVWRJAEYPR-SIOICZCNSA-N 380.525 4.484 30 1 GIEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C/C(=O)OC 238755124 GHTSZUCBRNXYEQ-NZCOJGAWSA-N 390.520 4.407 30 1 GIEF C=C1CC(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)/C(C)=C\C/C=C(/C)CC[C@@H]2OC(C)=O 238780819 LWIKHSRMXAERNW-BNYAYYCZSA-N 390.520 4.404 30 1 GIEF CN(C(=O)c1ccccc1)c1ccc2[nH]c(-c3n[nH]c4cc(C#N)ccc34)cc2n1 299870122 VWOXCLIHKFHBQR-UHFFFAOYSA-N 392.422 4.254 30 1 GIEF COc1cc2c3c(c1)O[C@](CC#N)(c1ccccc1OC(F)(F)F)[C@@H](C2)C3=O 587420797 HLGHXEZZNBRKJW-IFXJQAMLSA-N 389.329 4.150 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2n[nH]cc2cc1Cl 587885843 UWEJODQUZNFGDO-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc([C@@H](O)[C@H](C)c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc1 587937174 NSGQUOYNNWNOQE-BTDLBPIBSA-N 375.350 4.299 30 1 GIEF COc1cc(OC)c(/C=C/C(=O)/C=C/c2cccc(OC)c2OC)c(OC)c1 1857630789 VYQPRNJFJRBLMU-HULFFUFUSA-N 384.428 4.025 30 1 GIEF COc1cccc(/C=C/C(=O)/C=C/c2ccc(O)c(Br)c2)c1OC 1857635757 JBZSIIUEADYXAA-OAMUUVBCSA-N 389.245 4.468 30 1 GIEF COc1cccc2c1OC1=C(C(=O)CC(C)(C)C1)[C@@H]2C1C(=O)CC(C)(C)CC1=O 40394395 KVHBEPHKQYNMGH-IBGZPJMESA-N 396.483 4.389 30 1 GIEF CCOc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O 58581994 MDCWHDJKHZDQAN-XKZIYDEJSA-N 376.407 4.176 30 1 GIEF CNC[C@H](C)CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1 85630781 QHAXGIFJVNYPPV-MRXNPFEDSA-N 387.520 4.065 30 1 GIEF biogenic,in-vitro O=C(On1c(-c2cccc(F)c2)nc2ccccc2c1=O)c1cccc(Cl)c1 299852911 ZEJXLESWIWLXPD-UHFFFAOYSA-N 394.789 4.125 30 1 GIEF CSc1nc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1C#N 587610638 DCYOZNVHTFWNNV-YLJYHZDGSA-N 390.420 4.084 30 1 GIEF Nc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587888587 OEBVXLXVMAGAPU-UHFFFAOYSA-N 383.278 4.439 30 1 GIEF Cc1ccc(C(=O)/C=C\c2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 587969076 YRQDPPUJIUNLKJ-SREVYHEPSA-N 385.217 4.228 30 1 GIEF CCOC(=O)[C@H](/N=C(\O)c1ccccc1)c1c(C)nn(-c2ccccc2)c1C 12936484 MUMGXHUZSKQBSS-HXUWFJFHSA-N 377.444 4.098 30 1 GIEF COc1ccc(C(=O)Oc2ccc(/C=C3\CCC[C@H](CN(C)C)C3=O)cc2)cc1 27309051 FIXWGKRHJCAMPD-ZWUNQBBJSA-N 393.483 4.229 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)c2ccc(I)s2)cc1 28826775 MSRKDZMMNNHHQE-VMPITWQZSA-N 383.254 4.315 30 1 GIEF C=CCN1CCC(c2ccc(C(=O)N(CC)CC)cc2)(c2cccc(O)c2)CC1 45388289 GHGXXGRQBXBJPK-UHFFFAOYSA-N 392.543 4.442 30 1 GIEF COc1ccc(N/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Cl 84741996 RFRZOSDFXCSGMX-FPLPWBNLSA-N 377.824 4.183 30 1 GIEF COc1cc(C#N)ccc1OCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3 587509274 ZFIAPOIYDFMKLW-QGZVFWFLSA-N 377.440 4.249 30 1 GIEF COc1cccc2c3c(cnc12)CCN[C@H]3c1cccn1Cc1ccccc1C#N 963072133 XGUYKQGUDIEXNB-VWLOTQADSA-N 394.478 4.200 30 1 GIEF C[C@H](NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c1ccccc1 68573570 YOJJUYKWVZMCQM-ZETCQYMHSA-N 382.226 4.473 30 1 GIEF biogenic Cc1noc(-c2ccccc2)c1C(=O)N[C@H](C(=O)c1ccc(C#N)cc1)C(C)C 84706275 FUKPSYBHXMJTPH-FQEVSTJZSA-N 387.439 4.159 30 1 GIEF O=C(/C=C/c1cc(O)c(O)c(O)c1)c1cc(O)cc(/C=C/c2ccc(O)cc2)c1 103287585 NGWCNVDUMJPZSJ-KYSLCSEMSA-N 390.391 4.281 30 1 GIEF O=NCc1c(F)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893526 WGWSSWWRAGTEEG-UHFFFAOYSA-N 379.218 4.109 30 1 GIEF COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1 1857603046 YZFFTLDUCWKOOJ-INIZCTEOSA-N 389.455 4.476 30 1 GIEF C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@]1(C=CC)C[C@]3(C[C@@H]21)C(=O)C[C@]1(C(C)C)C[C@@H]31 2356353334 MKSIZNIZSVXLRJ-OYFCZTMGSA-N 398.543 4.223 30 1 GIEF COc1ccc(C(=O)Cn2c(C(=O)/C=C/c3ccco3)nc3ccccc32)cc1 5596396 AWSZJALLOMQCJH-OUKQBFOZSA-N 386.407 4.417 30 1 GIEF Cc1ccccc1[C@H](Oc1cc(OCc2ccsn2)ccc1C#N)C(=O)O 13558051 RRNLCVYBOGUZOB-IBGZPJMESA-N 380.425 4.107 30 1 GIEF CC(C)(Cc1cc2ccccc2s1)NC[C@H](O)COc1ccccc1C#N 28564458 QDANYWJDGOEFMO-SFHVURJKSA-N 380.513 4.124 30 1 GIEF COc1ccc(OC)c2c1C(=O)C=C([C@@H](CC=C(C)C)Oc1cccnc1)C2=O 66259618 PLGVPEDQTULIKY-GOSISDBHSA-N 393.439 4.208 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OC[C@H]3CC3(F)F)cc2)cc1 113411813 NYIYRBUGULPMQC-IIBYNOLFSA-N 383.438 4.188 30 1 GIEF CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 254051130 NATRUDIFDYPBSP-JMUQELJHSA-N 383.486 4.397 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587776868 YSUSYDHCMBPVHK-JMERFSKESA-N 388.284 4.311 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1Cl 587879307 AYQCKCHRLSJCOI-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF CC(=O)c1cccc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893469 VAKSUEWIGDHGDW-UHFFFAOYSA-N 378.230 4.046 30 1 GIEF COc1ccc(COc2cc(C#Cc3cc(Cl)ccc3OC)nc(C)n2)cc1 587910565 ICIJDEAAXHMYSC-UHFFFAOYSA-N 394.858 4.434 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(NN)[nH]c2ccc(Br)cc12 587910946 AOLITTPABFDJID-UHFFFAOYSA-N 390.668 4.278 30 1 GIEF Cc1cc(B2OC(C)(C)C(C)(C)O2)c(F)c([C@@H]2NCCc3cc(C)c(F)cc32)c1 962374666 LYGMKGUDJZGFIC-OAQYLSRUSA-N 399.290 4.116 30 1 GIEF CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccccc1Oc1ccc(C#N)cc1)NCC2 962927513 RODDYKDPYKVRQK-XMMPIXPASA-N 397.478 4.287 30 1 GIEF COc1cc2c3c(ccc2cc1C#N)O[C@H](c1cc(F)c(F)cc1F)[C@@H](N)C3 1772572820 OGGAKUIGELBYAA-GHTZIAJQSA-N 384.357 4.141 30 1 GIEF CC(=O)OCC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)CC3 2356578529 VGHJOPSBAYWMSB-XCWPBDPYSA-N 388.504 4.015 30 1 GIEF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4c(F)c(F)c(F)c(F)c4[nH]3)cc2N1 587127332 XFTQKZYMMHQYLD-NJGYIYPDSA-N 393.266 4.290 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(N3CCCCC3)cc1)O2 587400446 POOGYZPKZPEWNL-HSZRJFAPSA-N 375.472 4.342 30 1 GIEF Cc1cc(N(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878382 AJIFXKQYNNLXRE-UHFFFAOYSA-N 375.299 4.078 30 1 GIEF COc1cccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587888920 SHPNMICNSWKGGG-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF C=CCCC(=O)Oc1cc(N(C)c2cc(=O)oc3ccccc23)ccc1OC 1857554518 CWUYHJXBKUJXGB-UHFFFAOYSA-N 379.412 4.441 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2C=C(C(C)(C)OC)CC1 2356840667 MTEVTPWNCPZCDS-UBBRYJJRSA-N 378.509 4.106 30 1 GIEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(C(F)(F)F)cc1 29044729 DNXAQCPSKHSXSP-KRWDZBQOSA-N 382.769 4.450 30 1 GIEF N#Cc1ccc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)nc1 73170098 FBRVGTXGPHOZGH-UHFFFAOYSA-N 399.429 4.427 30 1 GIEF CC[C@@H](C)NC(=O)c1cnc(NC2CCCCC2)nc1-c1ccc(C#N)cc1 82159719 WKVMFHFOPOOGEU-OAHLLOKOSA-N 377.492 4.288 30 1 GIEF C[C@@]12CCCC(COC(=O)c3ccc(C#N)cc3)=C1C(=O)O[C@H]2c1ccoc1 103206718 JJPLRSCPOLOLEZ-SIKLNZKXSA-N 377.396 4.093 30 1 GIEF CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CC=C(F)CC1 169700365 WVVYNJBCBCAOBE-DHIUTWEWSA-N 388.446 4.150 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@@H]1[C@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314 253975409 NKAVNSUWKMRUEF-KRFVIIPDSA-N 397.559 4.232 30 1 GIEF Nc1c(F)c(F)cc(-c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)c1F 587136485 IYBUKYCUDFEWHO-UHFFFAOYSA-N 382.214 4.279 30 1 GIEF CCOc1cc(-c2cccc(F)c2)nn1C(=O)[C@@H](C)Oc1ccc(C#N)cc1 587870175 BFODWYAZUJJWFI-CQSZACIVSA-N 379.391 4.067 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](C(=O)O)N2 587909343 SZFCDDOEPPPIIY-FVJLSDCUSA-N 379.843 4.287 30 1 GIEF CC=CC1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356737976 ORJQJZWWJUNMQV-RFWXGWTQSA-N 384.472 4.347 30 1 GIEF Cc1nc2cc(NC(=O)COc3ccc(C#N)cc3)ccc2n1-c1ccccc1 3437686 VOZIDHJWRZYZLG-UHFFFAOYSA-N 382.423 4.223 30 3 GIEF O=C(CCCCC#Cc1cccc([N+](=O)[O-])c1)c1ncc(-c2ccccn2)o1 14979983 NWBFHOXUGMUSGN-UHFFFAOYSA-N 375.384 4.440 30 1 GIEF C[C@](O)(CSc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017831 IKQUPSYLAWMJEX-KRWDZBQOSA-N 380.391 4.059 30 1 GIEF C/C(=N\OC1CCCC1)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F 28976976 KDYQHMANUCKZJJ-DJKKODMXSA-N 384.807 4.285 30 1 GIEF CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc(N)cc1 95586595 ZNAMHDMQWDCUDZ-FYYLOGMGSA-N 392.584 4.480 30 1 GIEF N#C[C@H]1[C@@H](c2ccc(C3=CCCCC3)cc2)[C@@H](CO)N1C(=O)c1cccc(F)c1 95898284 BSEGMNXKWUIHHS-YTFSRNRJSA-N 390.458 4.276 30 1 GIEF C#CCCCO[C@@H]1CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587356389 QHIHUJQLAGYPFP-MQSCRBSSSA-N 380.415 4.221 30 1 GIEF COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)(c1cccc(F)c1)[C@@H](C2)C3=O 587429833 XHDYGWNBUNPUIZ-GBXCKJPGSA-N 385.394 4.397 30 1 GIEF Nc1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12 587889174 WLSTVUOGTZPTMY-UHFFFAOYSA-N 383.278 4.439 30 1 GIEF COc1cc(OC)c(C(=O)/C=C/c2ccc(Br)cc2)c(OC)c1 1772579260 IFGKXOPJXKHYGB-RMKNXTFCSA-N 377.234 4.371 30 1 GIEF COc1cccc(/C=C/C(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)c1 13732234 BCLNDDOCALUAHU-VAWYXSNFSA-N 386.403 4.065 30 1 GIEF O=C1N/C(=N/c2nsc3ccccc23)S/C1=C\c1ccccc1[N+](=O)[O-] 29060059 JYMZMJPXMAFCPA-ZROIWOOFSA-N 382.426 4.096 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OC[C@@H]3CCCCO3)cc2)cc1 113411510 XRRBKVJVCFEACQ-DFBJGRDBSA-N 391.511 4.101 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(Cn3nc(C(F)(F)F)c4c3CCCC4)nc2c1 587120155 UWCLNDNFBQVQSO-UHFFFAOYSA-N 379.773 4.230 30 1 GIEF C=CC[C@H](C(=O)OCC)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21 587793398 DWUGVRGUPNYTLX-BVRBVLIYSA-N 384.289 4.093 30 1 GIEF CSc1nc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1C#N 587845574 NLOIEAPNRQRGRX-JDNHERCYSA-N 392.297 4.200 30 1 GIEF CCOc1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893940 KTGLVUBMNSYGCH-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF COc1ccc(N[C@H](C2=C(O)C(=O)c3ccccc3C2=O)c2ccccn2)cc1 653859550 BRCMWGYTCCYRFB-FQEVSTJZSA-N 386.407 4.135 30 1 GIEF O=C[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1 1772615717 UMSQBDSZIBHKTM-FQEVSTJZSA-N 393.870 4.459 30 1 GIEF COc1ccc(CCC2=C(Cl)C(=O)c3cc(OC)cc(OC)c3C2=O)cc1 1857755397 IOHCKDCVXDSZGM-UHFFFAOYSA-N 386.831 4.217 30 1 GIEF CNC1=CC(=O)c2cc(C=C[C@H](O)CCCCCCCCC(C)C)nnc2C1=O 2356383935 FMMUVGBTBZRVJU-GOSISDBHSA-N 399.535 4.110 30 1 GIEF N#C[C@]12Cc3ccc4c(c3-c3cccc(c31)CCN2C(=O)c1ccccc1)OCO4 1619792 GDXKDUZGELXZPM-RUZDIDTESA-N 394.430 4.056 30 1 GIEF CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(C#N)cc1 28823172 JVTBVFIJWURDDS-CQSZACIVSA-N 392.908 4.088 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@@H](Cc3ccccc3)C2)c1 29395613 NWKFPOZMFAYKOR-NRFANRHFSA-N 376.504 4.025 30 1 GIEF C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)[C@H]12 34302782 LGCPEYXXNIOSTF-OEHLWPMJSA-N 376.493 4.210 30 1 GIEF CC(=O)O[C@H](C/C(C)=C/C(=O)O)[C@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 34506673 OGJIWAKJLZXQIS-UCRSWXCBSA-N 376.493 4.317 30 1 GIEF COC(=O)[C@@H]1[C@@H](c2ccc(C#CCCc3ccccc3)cc2)C[C@H]2CC[C@H]1N2C 100921387 ZOIJNZDRMQITDU-ZGFBMJKBSA-N 387.523 4.410 30 1 GIEF Cn1cccc1[C@]1(CC#N)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342243 MHCCRPFGQAZZCP-IRLDBZIGSA-N 376.387 4.038 30 1 GIEF C[C@@]1(c2ccc(C#N)c(F)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587555350 GHQNWJLLCNXREG-UGKGYDQZSA-N 375.355 4.280 30 1 GIEF C=C1C[C@H](OC(=O)C=C(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@H]2OC(C)(C)O[C@H]12 2356416988 MQINPODEJJHMGZ-IKSZMOMXSA-N 392.536 4.148 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@H]2C=C(C(C)(C)OC)CC1 2356840665 MTEVTPWNCPZCDS-KSCDAYEDSA-N 378.509 4.106 30 1 GIEF C=C(C)C(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1 13861815 UGKRCKRGEISAKC-UHFFFAOYSA-N 384.237 4.046 30 1 GIEF C#CCN1C(=O)[C@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66113824 KKWYAOFFMJWOCR-CJFMBICVSA-N 385.463 4.210 30 1 GIEF Cc1cc(C)cc(Oc2ccc(/C(=N/O)N3CCN(C4CCCC4)CC3)cn2)c1 72103715 JYORTPXKRYWDOA-BZZOAKBMSA-N 394.519 4.187 30 1 GIEF CC(=O)O[C@@H]1/C=C(\C)[C@H](OC(C)=O)C/C=C(/C)CC[C@@H]2[C@H](/C=C/C1=O)C2(C)C 299844322 VRGIDOAPYHTMND-MSHSACDLSA-N 388.504 4.324 30 1 GIEF N#Cc1cccc2c([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12 587586741 DFARHRFVPNGEDH-CVDCTZTESA-N 382.375 4.448 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(CC23OCC(C)(CO2)CO3)c1 587904251 GOEAPBDIMRFUKO-UHFFFAOYSA-N 384.859 4.028 30 1 GIEF C=CCN1[C@H]2Cc3cc(OC)c(OC)cc3[C@H]1Cc1cc(OC)c(OC)cc12 1629488 OLODCUAUWYJGSM-KDURUIRLSA-N 381.472 4.104 30 1 GIEF CC(=O)O[C@H]1/C=C(/C)[C@H](OC(C)=O)C/C=C(\C)CC[C@@H]2[C@@H](/C=C/C1=O)C2(C)C 195489914 VRGIDOAPYHTMND-PSRWDMBCSA-N 388.504 4.324 30 1 GIEF C=CCCCCCCCCCO[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1 299815650 WJFWWTCVEIIYIF-HKBOAZHASA-N 382.497 4.086 30 1 GIEF CSc1ccc([C@@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587610370 BWCPJTLANOWQEE-DENIHFKCSA-N 392.432 4.170 30 1 GIEF O=Cc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1 587886660 OPBNICBHTPOPLS-UHFFFAOYSA-N 386.234 4.263 30 1 GIEF COc1ccc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1 587888941 DYNBKCLXKYWHCW-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CCCCCCCC(=O)CC[C@@H]1[C@H](O)C[C@@H](O)[C@@H]1CC=CCCCC(=O)O 2356709755 TVHAZVBUYQMHBC-PLACYPQZSA-N 382.541 4.255 30 1 GIEF C=C1C[C@@](COc2ccc3c(C)c(C)c(=O)oc3c2C)(c2ccccc2)OC1=O 5957128 BISHOPKZVHUCGR-XMMPIXPASA-N 390.435 4.496 30 1 GIEF COc1ccc(NC2=C(Cl)C(=O)c3nc(-c4ccccc4)[nH]c3C2=O)cc1 29049053 QMNADSLXJNKWPP-UHFFFAOYSA-N 379.803 4.027 30 1 GIEF N#Cc1ccc(-c2ccc(OC[C@@H](Cc3ccc(F)cc3)N(O)C=O)cc2)cc1 29323896 QMVPXGOXZBWYSB-JOCHJYFZSA-N 390.414 4.202 30 1 GIEF N#Cc1cc2nc(C[S@@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C#N 586959811 MNGLXJBVZCXPBP-GDLZYMKVSA-N 396.475 4.345 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@@](CC#N)(c1ccc(N3CCCCC3)cc1)O2 587400447 POOGYZPKZPEWNL-QHCPKHFHSA-N 375.472 4.342 30 1 GIEF COc1cc2c3c(c1)O[C@@](C)([C@H](C#N)c1ccc(Br)cc1)[C@@H](C2)C3=O 587418480 QVLZEGBKINPRRI-RZQQEMMASA-N 398.256 4.271 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2cc(NS(C)(=O)=O)ccc2c1 587919860 ZHYGRRMGMRLQCQ-UHFFFAOYSA-N 385.872 4.273 30 1 GIEF CCc1cnc(N2[C@@H](C#N)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2CO)s1 95898038 IQRVCTXELZIWDH-PCCBWWKXSA-N 393.487 4.368 30 1 GIEF CC1(C)C[C@@H](n2cc(C3CCCCC3)nn2)C2=C(O1)C(=O)c1ccccc1C2=O 96904265 BSUBEHCTPVPWOF-GOSISDBHSA-N 391.471 4.399 30 1 GIEF N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(Cc5ccccc5F)C[C@@H]3N4)cc2)cc1 100106872 RLKVXBSJGOZULF-QEIWAGNOSA-N 383.470 4.304 30 1 GIEF O=C(Oc1ccccc1)N1c2ccccc2[C@@]23O[C@]24CCC[C@H]3C#CC=CC#C[C@H]14 299816525 FNZFZJJRAOLVCB-QTYVQNMISA-N 393.442 4.415 30 1 GIEF C[C@H]1CCCc2sc(-n3cccc3)c(-c3nc4nc(C#N)c(C#N)nc4[nH]3)c21 587030880 MBHUGWKZQWOEIX-NSHDSACASA-N 385.456 4.055 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2C2(C=C(Cl)C(=O)C(Cl)=C2)N1 587706433 PWHWFIOAUIJDBF-SSDOTTSWSA-N 391.067 4.146 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(F)cc2)N1 587734174 TZBXYNPNULWJAN-BBATYDOGSA-N 377.232 4.419 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(NC(C)=O)c(C(=O)NC(C)(C)C)c1 587902491 XGKMCTWHHPGTQN-UHFFFAOYSA-N 398.890 4.235 30 1 GIEF Cc1ccc(O[C@H]2[C@H](C=CC#Cc3ccc(C(C)(C)C)cc3)OC[C@H]2O)cc1 1857623042 KGRHYZRZPIYURN-TZRRMPRUSA-N 376.496 4.408 30 1 GIEF CC(=O)OCC(=CC(=O)O)CC[C@@H]1C(C)=CC(=O)[C@H]2C(C)(C)CCC[C@@]12C 2356435950 UTRJNVUJZHUXNP-AGHHOFFYSA-N 376.493 4.319 30 1 GIEF C=CCN1C[C@H]2C[C@@]2(c2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc2)C1 35308960 KRDDFKSJWNNSAT-OFNKIYASSA-N 396.556 4.370 30 1 GIEF CC/C=C1\C(=O)[C@]2(C(=O)c3ccccc3)C[C@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 36381772 VDSYKNKWFOBZEA-KHCHLNSKSA-N 380.484 4.329 30 1 GIEF CCNc1cc(C#N)cc2c(NCc3ccc(OC)c(Cl)c3)c(CO)cnc12 95590385 GUENIZGYQBMAID-UHFFFAOYSA-N 396.878 4.305 30 1 GIEF N#CC[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587570348 WAONLCVXZCRRQP-SIKLNZKXSA-N 375.355 4.302 30 1 GIEF N#CC[C@@]1(c2cc(F)cc(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587571408 OAEKUFNDFPTJCM-KNQAVFIVSA-N 393.345 4.441 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2C2(C=C(Cl)C(=O)C(Cl)=C2)N1 587702574 DPDAMKJDNWTUCU-ZETCQYMHSA-N 391.067 4.146 30 1 GIEF COc1ccc([C@H](C=O)[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1 587807575 KSSMUCVYEJMSBI-VZMUKZCBSA-N 392.268 4.155 30 1 GIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1F 587894628 SDPBJUSJYWSZKW-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF CCOCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1 587897624 MUGWCFZLZWKXGI-UHFFFAOYSA-N 382.312 4.302 30 1 GIEF COc1ccc(Cl)c2c1CCN[C@]2(CC#N)c1cccc(Br)c1 963259936 VDAZFQNDPYESJD-GOSISDBHSA-N 391.696 4.414 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)[C@H](C)CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356550911 VLTIKKJYNDMBON-VUVCYMEASA-N 378.509 4.321 30 1 GIEF Cc1c(Cc2c(F)cccc2F)nc(SCc2ccc(C#N)cc2)[nH]c1=O 13677579 XIKZKXALKGGOSM-UHFFFAOYSA-N 383.423 4.111 30 1 GIEF CC[C@@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@@H](C)C2)nc1-c1ccc(C#N)cc1 82158770 AFCMTLJIBPHKCW-IXDOHACOSA-N 391.519 4.026 30 1 GIEF COc1ccccc1C(=O)O/N=C(\Cn1ccnc1)c1ccc2ccccc2c1 84739157 FQVXTTMGNCHJDZ-NJNXFGOHSA-N 385.423 4.306 30 1 GIEF COc1cc(C)c(NC(=O)N2C=CC(=O)C[C@H]2c2ccc(F)cc2)cc1OC 115233659 FJBMDYNMVYCUOP-SFHVURJKSA-N 384.407 4.213 30 1 GIEF Oc1[nH]c2ccc(Br)cc2c1N=N/C(S)=N/C[C@@H]1CCCO1 253993134 IUXPMIPMLASIDI-VIFPVBQESA-N 383.271 4.185 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2c(C)c(Br)cnc2[nH]1 587227861 AZBZRQXWHZPJAG-UHFFFAOYSA-N 395.345 4.438 30 1 GIEF C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)cc(Cl)c2[nH]1 587266924 QMFYBYQZDFQVAL-QMMMGPOBSA-N 386.755 4.077 30 1 GIEF C=C(C)Cn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C 587579563 DQFZFXHAVUAUES-REWPJTCUSA-N 390.439 4.485 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2[nH]c(NN)c(Br)c2c1 587911171 LYJVXCWQZJPXKQ-UHFFFAOYSA-N 390.668 4.278 30 1 GIEF C/C(NOCc1ccccc1)=C1\C(=O)C=C(C(C)C)N(c2ccccc2)C1=O 103821333 OBJUAOMIBIQVHA-XLNRJJMWSA-N 376.456 4.138 30 3 GIEF C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc(O)c(C(=O)c2ccccc2)c1O 15120691 SQVLUKXMKYWAOR-IKFRKZOMSA-N 382.456 4.240 30 1 GIEF C=CCN1C(=O)/C(=C/c2ccc(OC)c(OC3CCCC3)c2)SC1=S 29126185 BLKBSWZKFSRGMD-ATVHPVEESA-N 375.515 4.404 30 1 GIEF CCc1n(Cc2cc3ccccc3o2)cc[n+]1CC(=O)c1ccc(OC)cc1 96930233 CMEDSSDQIWOEGT-UHFFFAOYSA-N 375.448 4.024 30 1 GIEF CO/N=C(\c1ccon1)c1ccccc1COc1ccccc1Br 98084039 BYXVUZCTNMBVBK-UZYVYHOESA-N 387.233 4.415 30 1 GIEF COc1cc(OC)c2[nH]c(CCCCCC#CCO[C@H]3CCCCO3)nc2c1 586909454 GGNQNTBBDSEBES-OAQYLSRUSA-N 386.492 4.230 30 1 GIEF C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Oc4ccccc4)cc3[nH]2)C1=O 587037946 AZPFSBVJRWETOF-KRWDZBQOSA-N 379.441 4.148 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-c2noc([C@@H]3CCCN3)n2)cc1 587906378 CONIORJQDLOQQV-SFHVURJKSA-N 379.847 4.223 30 1 GIEF CC[C@@H](C)/C=C(\C)C1=Cc2cc3c(c(O)c2[C@@H](OC)O1)C(=O)C(=O)C(OC)=C3 1547432 FBVTWLBYMYCVOT-QUZMMYODSA-N 384.428 4.153 30 1 GIEF in-vitro O=C1CCN2C(=C1C(=O)Nc1ccccc1)N(Cc1ccccc1)c1ccccc12 13740052 GEZFUJDPBWSBTR-UHFFFAOYSA-N 395.462 4.336 30 1 GIEF N#Cc1nc2nc(-c3csc(-c4cc(Cl)cc(Cl)c4)n3)[nH]c2nc1C#N 587015094 FIWQAWRHZCTOGG-UHFFFAOYSA-N 398.238 4.194 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1[C@H]1C[C@H]1CN2 587887845 BPWPCHUXMFYRRX-RDJZCZTQSA-N 385.294 4.233 30 1 GIEF Brc1ccc(CO/N=C2\c3ccccc3OC[C@@H]2n2ccnc2)cc1 35001197 ZBQXUHIXBHSCPA-XENKUQMPSA-N 398.260 4.200 30 1 GIEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1cccc(Cl)c1 40392690 DMFXETCZYXGKMG-LJQANCHMSA-N 378.877 4.450 30 1 GIEF CN(C)c1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 103201218 ZBGYBFSHAKHWBQ-VXLYETTFSA-N 389.937 4.336 30 1 GIEF 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]1[C@H]1C[C@@H]1[C@@]21CCC(=O)O1 253680454 DAAHEUNMFJQIDX-FAUAJUDMSA-N 378.512 4.162 30 1 GIEF C#Cc1ccc2nc(-c3ccc(NC(=O)N=c4cc(C(C)(C)C)o[nH]4)cc3)cn2c1 473101598 KBMKUSRLUNITSX-UHFFFAOYSA-N 399.454 4.334 30 1 GIEF N#Cc1c(N)sc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1Cl 587614030 QNDAWBZOZUFITB-CXAGYDPISA-N 398.827 4.264 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC3=CC(=O)CC[C@@]32C)N1 587818709 SMTKGCZEZRBEOA-BKOMCJNNSA-N 378.285 4.407 30 1 GIEF N#Cc1c(-c2ccc(F)cc2)nc2c(N=Nc3ccccc3F)c(N)nn2c1N 957643985 UPLORQIBDUDXRE-UHFFFAOYSA-N 390.357 4.126 30 1 GIEF N#Cc1cc2sc3cc(N4CCNCC4)ccc3c2n2c1nc1ccccc12 1772577507 KEUFLSZQHHYUTD-UHFFFAOYSA-N 383.480 4.137 30 1 GIEF CC1CCN(c2cc(C3CCNCC3)ccc2NC(=O)c2ccc(C#N)o2)CC1 29046860 WRQHIXFOIZGJDI-UHFFFAOYSA-N 392.503 4.107 30 1 GIEF C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccc(C#N)cc3)nn12 43176955 RPZJELRWJSCLHY-HNNXBMFYSA-N 376.423 4.363 30 1 GIEF CCS(=O)(=O)c1ccc2nc(-c3coc(C#Cc4ccccc4)c3)[nH]c2c1 586903696 SYTRRODXNPQCPP-UHFFFAOYSA-N 376.437 4.016 30 1 GIEF COC(=O)c1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)cc1 587623674 YTOHTGNYVOGAOO-UHFFFAOYSA-N 395.216 4.132 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC(F)F)c1 587892578 UHIYZDATNFAKOF-UHFFFAOYSA-N 384.209 4.305 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(Br)c(NC(N)=S)c1 587919292 KDENMPHSIIFSEO-UHFFFAOYSA-N 395.709 4.166 30 1 GIEF Cc1ccc(-n2c(C)cc(/C(O)=N/S(=O)(=O)c3ccc(C)cc3)c2C)cc1 3186081 IXDHWCZBBOOEKO-UHFFFAOYSA-N 382.485 4.404 30 3 GIEF C/C(=N\Nc1nc(-c2ccccc2)cs1)c1ccc(N2CCOCC2)cc1 7065122 RTIFBGRMLWYUNI-XQNSMLJCSA-N 378.501 4.483 30 1 GIEF CCCC(=O)Nc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1 29062997 PKPBGJLBUYCAGN-UHFFFAOYSA-N 386.411 4.150 30 1 GIEF CC1(C)[C@@H]2CC[C@@]1(C)[C@H](/N=C(\N)Nc1ccccc1I)C2 34362828 IHGPGLBRYYVGAG-ZLENFMNRSA-N 397.304 4.233 30 1 GIEF C#CC[C@H](C)n1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21 299860373 GOBMSZHARFDNEY-VIFPVBQESA-N 378.288 4.451 30 1 GIEF COC(=O)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587090567 YRKJAPZCDPGOSO-UHFFFAOYSA-N 394.193 4.274 30 1 GIEF O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1F 587894681 VOTAJBPADJBLMC-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF O=C(CCCCCSc1nc(O)cc(-c2ccc3ccccc3c2)n1)NO 1857667898 IQFOLJQYULLTTM-UHFFFAOYSA-N 383.473 4.160 30 1 GIEF C=C(C)C(=O)Nc1ccc(O)c(-c2nc3cc(NC(=O)C(=C)C)ccc3o2)c1 977262 GQNDIRYDTYKAFB-UHFFFAOYSA-N 377.400 4.230 30 1 GIEF CC[C@]1(c2cccs2)OCC(=O)Nc2ccc(-c3ccc(C#N)n3C)cc21 36408426 DOUYVHLXGYRPAP-NRFANRHFSA-N 377.469 4.248 30 1 GIEF CCCCCCCCCCCCCCCC(=O)NC[C@@H](O)CP(=O)(O)O 43628288 FFOKDXWZQOOQIU-GOSISDBHSA-N 393.505 4.123 30 1 GIEF CC1=NC2=C(C(=O)CCC2)[C@@H](c2ccc(O)cc2)/C1=C(/O)OCCOC(C)C 104004758 WGZHQSOQBWFFLW-UUZBPDLYSA-N 385.460 4.169 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587228864 ZMQMTPDXCOCQFK-UHFFFAOYSA-N 381.423 4.294 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc([N+](=O)[O-])c1 587883089 VZKIZOPVWGYYAB-UHFFFAOYSA-N 397.645 4.265 30 1 GIEF CC[C@@H](N)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587895287 FCCYOZFOLNPOBC-LJQANCHMSA-N 393.289 4.253 30 1 GIEF C[C@@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F 1857599380 OVQODQHLBGSFAU-QGZVFWFLSA-N 398.381 4.198 30 1 GIEF COC(=O)C=C(C)CC[C@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]12 2356379716 GDQCRKMIILLWDW-OTWHFAOWSA-N 390.520 4.405 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)CCC=C(COC(=O)C=Cc4ccccc4)[C@@H]3C[C@H]12 2356578233 KBEBDLGENWRHCO-WHLIWEHUSA-N 378.468 4.477 30 1 GIEF C=C(C)[C@@H]1Cc2c(c(C)c(OC)c3c2OC[C@H](c2ccc(O)c(O)c2OC)C3)O1 13437100 CHKBBNPTMHJTMA-ACJLOTCBSA-N 398.455 4.022 30 1 GIEF biogenic C[C@]12CC[C@@H]3c4cc(OCC(F)(F)F)c(O)cc4/C(=N\O)C[C@H]3[C@@H]1CC[C@@H]2O 13763807 DNICCASOGBIQBS-VCMMJRMXSA-N 399.409 4.186 30 1 GIEF CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(C#N)cc3C2)CC1 253641634 RDLNNBSDNFNODH-CYWCHRQTSA-N 383.536 4.390 30 1 GIEF C#CCCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598376 UIXOIIMBRBQFCD-ZJSXRUAMSA-N 386.403 4.497 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(O)c(-c2nc3ccccn3c2N)c1 587902030 FZYODVDAVRXLNK-UHFFFAOYSA-N 389.842 4.351 30 1 GIEF CN1C(=O)C[C@@H]2CN[C@](CCCCC#N)(c3cccc(F)c3)c3cccc1c32 963022752 HKRKSUJCWNYCLQ-WAIKUNEKSA-N 377.463 4.207 30 1 GIEF COC1=C[C@H](C(=O)NCc2ccc(Cl)cc2)[C@H](C)[C@@H](c2ccccc2)CC1=O 36381761 AXLXRMVMHAETAY-XPGWFJOJSA-N 397.902 4.495 30 3 GIEF Cc1cccc(S[C@]2(CC#Cc3ccc(Cl)cc3)SC(=O)NC2=O)n1 26028861 ZYHOZIBPDTUFNR-GOSISDBHSA-N 388.901 4.257 30 1 GIEF C[C@@](O)(CSc1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 28017827 IKQUPSYLAWMJEX-QGZVFWFLSA-N 380.391 4.059 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@@H](O)c3ccc(C(F)(F)F)cc3)n2)c1 45320210 NDNCRFAFBDQGAW-QGZVFWFLSA-N 399.376 4.256 30 1 GIEF CCO/C(O)=C1\C(CC)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC 103543526 NAAIYBJOGNTPHV-XJUMHSELSA-N 385.460 4.465 30 1 GIEF Cc1ccc(N2CCc3ncnc(NCc4ccc(C)c(F)c4)c3C2)c(C#N)c1 148220528 NTNQBRZBMXLLSB-UHFFFAOYSA-N 387.462 4.279 30 1 GIEF N#Cc1c(-c2cccc(I)c2)[nH]c2c(C(=O)O)cccc12 587638994 XXSREFYFUDYUJO-UHFFFAOYSA-N 388.164 4.009 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC3=C2C[C@@H](CC#N)O3)N1 587733592 OUZKFQLXEDCJQL-MVBJNABHSA-N 391.284 4.458 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc2c(c1)CCN(C(=O)C(F)(F)F)C2 587912218 CXHVSPPIILXNSH-UHFFFAOYSA-N 393.792 4.195 30 1 GIEF C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]2C(=O)C1=O 40895056 NGUCRZKNYHHQIH-RIKBRZPISA-N 386.532 4.319 30 1 GIEF O=[N+]([O-])c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c12 587089651 AIFPLSHTXVLOPY-UHFFFAOYSA-N 381.154 4.396 30 1 GIEF O=C1C=CN(CCc2c[nH]c3ccccc23)C(=O)[C@H]1Cc1c(F)cccc1Cl 957634030 MZOBIIVPUJNJSR-KRWDZBQOSA-N 396.849 4.287 30 1 GIEF COc1cccc(N/C=C2/C(=O)CCC[C@]23NCCc2cc(C)c(F)cc23)c1 962372683 HQCSHTORIYAXTJ-QFXXMJIKSA-N 380.463 4.233 30 1 GIEF 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(=O)CC 2356394672 FJMHBWMXAUXHCS-DUIOMNELSA-N 388.504 4.420 30 1 GIEF COc1ccc(/N=C(\O)CCc2c(C)nn(-c3ccc(F)cc3)c2O)cc1OC 103699723 JNMBSLZBNJCJKX-UHFFFAOYSA-N 399.422 4.263 30 1 GIEF Clc1ccc(-c2csc(N/N=C/c3ccc(-n4cncn4)cc3)n2)cc1 169311984 QKWNBUIAIKLQPY-ZVBGSRNCSA-N 380.864 4.490 30 1 GIEF C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\CC[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12 169369727 MYSVBLKFHOXPIV-RHPRMSACSA-N 376.493 4.014 30 1 GIEF C#Cc1cccc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]c2=Nc2ccc(O)cc2)c1 1857575332 LMJBMGRUIBPLPR-UHFFFAOYSA-N 397.394 4.134 30 1 GIEF CC[N@+]1(C)CC[C@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 254047430 ZHAKLYFQWBJDPB-GJMQVXKFSA-N 376.520 4.200 30 3 GIEF CC1=C(CC(=O)N(C)O)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 13294386 VMZZQBZRUKKLQF-NZVOUSKQSA-N 385.460 4.129 30 1 GIEF N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCO3 13812988 XXZCQPXVPDUWAA-UHFFFAOYSA-N 382.217 4.384 30 1 GIEF C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2CCc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1 40919168 MGMLAUOOTBJKRK-KNKQGSTJSA-N 392.451 4.257 30 1 GIEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CC[C@@H]2CCCC[C@@H]2C1 72100815 DUIPPHGOONOWSO-HFSATNOVSA-N 383.467 4.448 30 1 GIEF CCN(C)C(=O)c1cnc(NCCc2ccc(C)cc2)nc1-c1ccc(C#N)cc1 82159914 YCYPURSHQGWMMV-UHFFFAOYSA-N 399.498 4.070 30 1 GIEF CCCCCCCCC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O 95586923 MNZOPXDGYDHISA-HHHXNRCGSA-N 392.517 4.466 30 1 GIEF C[C@]12C(=CC(=O)C[C@@H]1S)[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 253737874 OSNQZIPYETVPQL-KFLFKIIISA-N 398.568 4.214 30 1 GIEF COc1c(C)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C 587880313 JFPVAWPMNLNJSO-UHFFFAOYSA-N 376.283 4.329 30 1 GIEF CC1(C)NCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587884910 UTQWRYUGRBTUMT-UHFFFAOYSA-N 387.310 4.042 30 1 GIEF CCOC(=O)c1nc(C#Cc2cc(Cl)ccc2OC)ccc1Br 587910712 OYAMFJAWZKLHQT-UHFFFAOYSA-N 394.652 4.083 30 1 GIEF N#CCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccccc2)cc1 653859596 PIXGVAKRZACWAN-QFIPXVFZSA-N 389.499 4.062 30 1 GIEF CC[C@H](C)C=C(C)C=CC1=CC2=CC3=C(C(C)=O)C(=O)O[C@]3(C)C(=O)C2=CO1 2356448413 CJMOMVNHRUTOJX-NPMABZOXSA-N 380.440 4.043 30 1 GIEF O=C(O)[C@@H](Cc1ccccc1)Oc1ccc(/C=N/OCCc2ccccc2)cc1 299844681 RBCKKTFWDBMGHB-DMUURETOSA-N 389.451 4.355 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3O[C@H](CC#N)C[C@H]32)N1 587729988 DYOABMDPHMHOBK-HMTYHZKXSA-N 393.300 4.189 30 1 GIEF CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O 587880573 RTNDRUCXAVMXAB-UHFFFAOYSA-N 390.266 4.002 30 1 GIEF O=NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893873 IJERYIPTVMSPSA-UHFFFAOYSA-N 379.218 4.109 30 1 GIEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@@H]1CCC(C)=CC(=O)OC 2356755666 GHTSZUCBRNXYEQ-VNHKHXMHSA-N 390.520 4.407 30 1 GIEF COc1nccc(-c2[nH]c(Cc3cccc(C#N)c3)nc2-c2ccc(F)cc2)n1 40411694 LDUGJUMIJLPOML-UHFFFAOYSA-N 385.402 4.144 30 1 GIEF C[C@@H](c1ccc2ncccc2c1)c1nnc2ccc(-c3ccccc3C#N)nn12 96284616 CGRCKKLZJBNJQO-HNNXBMFYSA-N 376.423 4.363 30 1 GIEF Cc1cc(Cl)nc(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587881328 KRQYOVROHIIPQS-UHFFFAOYSA-N 381.690 4.369 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(I)cc(C)c1O 587918068 ZFGYJIJJICERKV-UHFFFAOYSA-N 398.627 4.367 30 1 GIEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C 606573663 PSJMYDLEWUWIAN-PZVJPTBISA-N 390.907 4.362 30 1 GIEF biogenic C=C(C)CCc1c(O)ccc2c1O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 1911574106 JJZZHHOUWWHDGR-RTWAWAEBSA-N 396.439 4.038 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)=CC 2356594373 SBLLMPJXUCYHMU-GOBKDIRMSA-N 376.493 4.014 30 1 GIEF COC1=C(C(C)C)C(=O)C2=C(C1=O)[C@]1(C)CCCC(C)(C)C1=C[C@@H]2OC(C)=O 3633422 KRHKKRFFQDNBIN-LFVRLGFBSA-N 386.488 4.079 30 1 GIEF biogenic COc1cccc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3cccc(C#N)c3)cc2)c1 100106099 VXFHBIJPGALLEX-GPOLMCQNSA-N 395.506 4.174 30 1 GIEF COc1ccc(/C=N/NC(=S)Nc2nc3ccc(Cl)cc3s2)cc1 103201216 LAKWWBGUYVUKQT-GIJQJNRQSA-N 376.894 4.279 30 1 GIEF CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(N)=O)C(=O)O 169622519 MZSJQKKCFOSWBW-VJIACCKLSA-N 396.572 4.469 30 1 GIEF COC(=O)[C@]1(OC(C)=O)C[C@@]23CC[C@@H]4[C@](C)(C=O)CCC[C@]4(C)[C@H]2CC[C@H]1C3 257422589 GBAYHCBQSSWKTG-PKBNHJNXSA-N 390.520 4.073 30 1 GIEF endogenous,in-man C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Cl)c4[nH]3)cc2N1 587127129 RXHRVRJYMXQGJB-KRTXAFLBSA-N 380.761 4.259 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N(C)C2=O)o1 587920459 IDLPMUURXWHXJB-MHWRWJLKSA-N 389.885 4.172 30 1 GIEF CC#CCCCCCCCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1 587957263 USEGMJBOZVGBRW-UHFFFAOYSA-N 389.565 4.500 30 1 GIEF C=C[C@@H]1O[C@]1(C)C[C@H](C)C(C)=CC=C(C)C=C(OC)C(=CC(=O)OC)OC 2356633400 XIKGETOZQXNXHV-RBDMOPTHSA-N 376.493 4.482 30 1 GIEF COc1ccc(-c2csc(N/N=C/c3ccc(-n4ccnc4)cc3)n2)cc1 169311980 UGUGCARBJGPWSG-WSDLNYQXSA-N 375.457 4.450 30 1 GIEF N#Cc1nc(Cl)cc2nc(COc3ccc(Cl)cc3Br)[nH]c12 586977244 JSTBSWGIQYIDGL-UHFFFAOYSA-N 398.047 4.478 30 1 GIEF C=CCn1nc(C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C 587583365 VPUIPYXXIJEQJJ-KNQAVFIVSA-N 376.412 4.094 30 1 GIEF C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3C=C[C@H]4C(C)(C)C(=O)C=C[C@@]45C[C@]35CC[C@]12C)N(C)C 2356374249 RERIDMXSVNSNNZ-HWVIZVDUSA-N 397.603 4.468 30 1 GIEF COc1cc2c(c(O)c1C(=O)C=Cc1ccc3c(c1)OCO3)C=CC(C)(C)O2 2356663045 RJYLDTKZVYKSBL-UHFFFAOYSA-N 380.396 4.210 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)c(C(=O)OC)c(O)c3[C@@H]21 2356738676 ZXRJRQBOVPOZJL-DWLCIJQDSA-N 388.504 4.493 30 1 GIEF CCCCN(CCCC)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1 43073426 CGTJVKNEPRGCLT-YUCJCZDXSA-N 381.904 4.008 30 1 GIEF N#CC[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587567842 FKFBILMSLMKHOW-NZQKXSOJSA-N 382.375 4.035 30 1 GIEF Cn1cc(-c2[nH]c3cccc(F)c3c2-c2ccccc2)cc1/C=C\C(=O)NO 587635680 LKAMWBZBAFOIEW-KHPPLWFESA-N 375.403 4.498 30 1 GIEF CCOC(=O)c1ccc(C(=O)OCC)c(C#Cc2cc(Cl)ccc2OC)c1 587900361 NKHSGWCTXNJPNA-UHFFFAOYSA-N 386.831 4.102 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1C(=O)CC(=O)C(F)(F)F 587912453 INCHZPPKJKHIQX-UHFFFAOYSA-N 380.749 4.453 30 1 GIEF COC(=O)C[C@@]1(c2ccco2)c2ccccc2CCN1[C@H](C#N)c1ccccc1 963182951 AKHJLKYXLYISNY-QPPBQGQZSA-N 386.451 4.209 30 1 GIEF COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CC#N)c1ccc2c(c1)CCCC2 963641733 XNTBBNWRKBQEGE-GYCJOSAFSA-N 376.500 4.274 30 1 GIEF C#CCNC[C@@H]1C=C(C)[C@H](Cc2nnc(-c3ccc(OC)cc3)o2)C[C@@H]1C(C)C 2356369566 YDWRGWSVWZPQKV-JAXLGGSGSA-N 393.531 4.365 30 1 GIEF N#CC1(C#N)[C@H](c2ccccc2)C=C[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N 1652586 YXRGKTJRPQYRIH-PMACEKPBSA-N 379.379 4.099 30 1 GIEF CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC3=C(C(C)=O)C(=O)O[C@@]3(C)C(=O)C2=CO1 35847114 CJMOMVNHRUTOJX-SEAFAFSMSA-N 380.440 4.043 30 1 GIEF in-vitro CCn1c(-c2ccc(Br)cc2)cc(-c2cccn2C)c(C#N)c1=O 103200655 YCOZPNAHNRAPMP-UHFFFAOYSA-N 382.261 4.175 30 1 GIEF C[C@H]1C(=NO)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1 169302522 WJGIEDHMNLLFDO-ZMMDUFCOSA-N 380.536 4.307 30 1 GIEF N#CCCCn1cnc(N)c2nc(Sc3cc(Cl)cc(Cl)c3)nc1-2 299859561 FXJPTHFQLWCVPK-UHFFFAOYSA-N 379.276 4.122 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2OCC#N)N1 587734308 RTUGCEIJMJHBDN-ADLMAVQZSA-N 375.241 4.114 30 1 GIEF COc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc2c1 587888596 OIJISYZSYBFWHP-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CC1=C[C@@H]2[C@H](CC(Oc3ccccc3)=C[C@@H]3C(=C(C)C)C(=O)C[C@@H](C)[C@@]32O)C1=O 2356330132 OXZPRGOGHWIUHS-WEAVEQPUSA-N 392.495 4.407 30 1 GIEF COc1ccc([C@H]2C3=C(CCCC3=O)N=C3C(c4ccccc4)=C(C)NN32)cc1 101510442 WRRUVKWMINXRCD-QHCPKHFHSA-N 385.467 4.407 30 3 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@@H]3CNC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@H]3CC[C@]12C 26403806 XOISNQGKACZMII-HPGFXGRZSA-N 386.580 4.016 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@H]2[C@H]3CNC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3CC[C@]12C 36188883 XOISNQGKACZMII-UKZAFKAFSA-N 386.580 4.016 30 1 GIEF Cc1[nH]c2ccccc2c1[C@@H]1CCCN(Cc2ccc(/C=C/C(=O)NO)cc2)C1 49068363 SDBLMAGBFSJKHB-DRUFCSCSSA-N 389.499 4.375 30 1 GIEF C[C@@]1(c2ccc(CC#N)s2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587612997 MBZNRTIMCWNXLP-NQIIRXRSSA-N 377.421 4.397 30 1 GIEF COc1ccccc1[C@]1(CC#N)N[C@H](C)Cc2ccc(F)c(Br)c21 587730604 GIDPTOSVOJXOBO-BLVKFPJESA-N 389.268 4.288 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(/C=N/Nc2ccccc2)N1 587750078 RJJHCVBFCHIACD-IITRWKNRSA-N 376.273 4.436 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c[nH]c(C(=O)N2CCc3ccccc3C2)c1 587910210 OUUWHWXVODHNEJ-UHFFFAOYSA-N 390.870 4.275 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC(=O)C[C@H]2C)[C@@H](OC(=O)CC(C)=CC)[C@@H]1OC(C)=O 2356579962 JCDDNOHNIWUXMU-VOKKGUALSA-N 390.520 4.404 30 1 GIEF CC=CC=CC(=O)CC1=C(C)C(=O)[C@@]2(C)OC(=O)[C@@]1(C)[C@@H]2CC(=O)CCC=CC 2356653101 ARDVREJTYZXHCH-ZTCOLXNVSA-N 398.499 4.231 30 1 GIEF N#Cc1ccc(CN2CC[C@@]3(CCCN(C(=O)Oc4ccccc4)C3)C2)cc1 3956003 DQMIAVFBQMCSQL-QHCPKHFHSA-N 375.472 4.045 30 1 GIEF CCC(=O)C1=CN(CCc2ccccc2)[C@H](/C(C)=C/[C@@H](C)CC)[C@](C)(O)C1=O 14613309 DICOZIHHHHFBMM-HYCIWWMZSA-N 383.532 4.089 30 1 GIEF CC(C)N(C[C@@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1)C(C)C 28891035 XTODNPAJTHLIEA-DGXIYAMASA-N 381.516 4.441 30 1 GIEF COc1ccc(CN/C(=N\O)c2cccnc2Oc2c(F)cccc2F)cc1 72185838 FSODDCMFVIDSMK-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF CCn1c(-c2ccc(NS(=O)(=O)CC)cc2)c(C#N)c2ccc(COC)cc21 96907011 WBQANQUDNSNFQQ-UHFFFAOYSA-N 397.500 4.108 30 1 GIEF CO/N=C(\c1ccccc1COc1ncc(Cl)cc1Cl)c1nccn1C 103192831 KMEAJHRKICXWAY-XQNSMLJCSA-N 391.258 4.100 30 1 GIEF C[C@]12CC[C@H]3[C@@H](CC[C@]45O[C@H]4C(=O)CC[C@]35C)[C@@H]1CC[C@@]2(O)Cc1ccccn1 118921552 NXMWYAWOWZPJOA-KDBZTBCGSA-N 395.543 4.098 30 1 GIEF N#CC[C@@]1(c2cc(F)ccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587556127 IVRDIVZWLSOSSQ-UGKGYDQZSA-N 393.345 4.441 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc2ccccn2c1Cl 587889541 NEFGJHNJPHHQHX-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1cccc(C#N)c1-c1cc(Cl)cc([C@@H](CC(=O)O)c2nnc(C)o2)c1 1772592426 QSXBBUHYPITEFL-MRXNPFEDSA-N 397.818 4.185 30 1 GIEF COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ncc(C)s3)n2)c1 662191 YSKNXIQWRDPNRV-UHFFFAOYSA-N 396.497 4.125 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@@H]2C[C@H]21 473240682 DWWVNUGFQAVYBZ-BQSLHRHNSA-N 379.544 4.201 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)n2ccnc12 587891348 ZQGJDKFZUDKBTF-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc2[nH]c(C)c(/C=C/C(=O)c3cc(OC)c(OC)c(OC)c3)c2c1 1772606179 REDAAFWQCMYFRM-VQHVLOKHSA-N 381.428 4.407 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@@H](O)c3ccccc3C(F)(F)F)n2)c1 45168560 IGQNYMBLBRJVEY-QGZVFWFLSA-N 399.376 4.256 30 1 GIEF ON/C(=N\CCc1ccccc1)N/N=C/c1c2ccccc2cc2ccccc12 84687435 SZJKWCJPYVCLNS-YZSQISJMSA-N 382.467 4.494 30 1 GIEF O=C[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587331411 JJXIJRUHGGKZBT-UNMCSNQZSA-N 398.336 4.263 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccnc1C(F)(F)F 587891551 JUMANTWRQHMSKN-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF COC(=O)c1c(C#Cc2cc(Cl)ccc2OC)cccc1OC(F)(F)F 587915018 QHYLHGRNSHJHNB-UHFFFAOYSA-N 384.737 4.434 30 1 GIEF C=C1C[C@@]23CC[C@@H]4[C@@]5(C)C=N[C@@H]6[C@H]2[C@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@H]3[C@@]46CCC5 2356787596 VHNBBQRITVSNFR-KKONPUOFSA-N 395.543 4.087 30 1 GIEF Cc1ccc(/N=C(\O)Cn2c(C)nc3sc4c(c3c2=O)CCCC4)cc1F 3018135 ZTOQTFKIKQJVBA-UHFFFAOYSA-N 385.464 4.381 30 1 GIEF N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCN4CCCCC4)cc2-3)cn1 28951668 NEWPDJMVXSZDJI-UHFFFAOYSA-N 399.498 4.169 30 1 GIEF N#Cc1cccc(NC(=O)NCCCN2CCC[C@H](Cc3cccc(F)c3)C2)c1 29393873 HLHXMMQPQUWWII-HXUWFJFHSA-N 394.494 4.164 30 1 GIEF Brc1ccc(CO/N=C2\c3ccccc3OC[C@H]2n2ccnc2)cc1 35001195 ZBQXUHIXBHSCPA-QGSQVHNNSA-N 398.260 4.200 30 1 GIEF CCOC(=O)c1cc(-c2ccc(Cl)cc2)nn1C/C(=N/O)c1ccccc1 58487764 OQMYYUSOCZMEMJ-NKFKGCMQSA-N 383.835 4.259 30 1 GIEF O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])c1c(c3ccccc3oc1=O)O2 103213521 PDVYKAWVPOVZGS-SFHVURJKSA-N 389.363 4.233 30 1 GIEF N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(Br)c12 205093441 WHTVRROUSMIKQK-UHFFFAOYSA-N 396.273 4.433 30 1 GIEF CCOC(=O)c1c(N)sc(/N=C/c2ccc(Cl)cc2)c1C(=O)OCC 299832249 LJQVQLUAVGHFDC-AWQFTUOYSA-N 380.853 4.088 30 1 GIEF C[C@@]1(c2nc3cc(C#N)cc(Br)c3[nH]2)C=C(c2ccccc2F)NO1 587154708 GFYKVITYJRTSNK-SFHVURJKSA-N 399.223 4.127 30 1 GIEF COc1cc2c3c(c1)O[C@@](CC#N)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587417166 JMSFJIJWXJDNMG-KXBFYZLASA-N 384.229 4.014 30 1 GIEF N#Cc1cc2c(nc1S)CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587530297 BVYJSLVHMDIEDN-QFIPXVFZSA-N 376.481 4.318 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc2nc(O)n(C)c12 587914136 ZUTBVEJHMSYDNP-UHFFFAOYSA-N 380.753 4.360 30 1 GIEF CCC(=O)c1c(OC(C)(C)[C@@H]2CO2)c(C)cc2oc3cccc(O)c3c(=O)c12 2356858364 SZHGDNPHWKQUIJ-INIZCTEOSA-N 382.412 4.109 30 1 GIEF NS(=O)(=O)c1ccc(/N=C/c2ccc3ccccc3c2Br)cc1 40918356 NKJWCRSJCNQMPI-RGVLZGJSSA-N 389.274 4.000 30 1 GIEF CC[C@H](C)NC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82158773 AFCMTLJIBPHKCW-ULQDDVLXSA-N 391.519 4.026 30 1 GIEF CC(=O)O[C@@]1(C)CCC(=O)[C@@H](C)CCC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 103241562 VLTIKKJYNDMBON-RWXMBLCBSA-N 378.509 4.321 30 1 GIEF CC[C@H](N)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587879733 HEAALTDWHBQXHU-IBGZPJMESA-N 375.299 4.114 30 1 GIEF CC(C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N 587880803 CUYZJQMJXXROEV-UHFFFAOYSA-N 391.298 4.073 30 1 GIEF CCOC(=O)c1cc(C(=O)/C=C/c2ccc(OC)cc2)n2ccc(OC)cc12 653816504 XJQMHKWLHOHUPC-JXMROGBWSA-N 379.412 4.029 30 1 GIEF COc1ccc2c(c1)C(=O)/C(=C/C1CCN(Cc3ccc4c(c3)OCO4)CC1)C2 653858721 SSNKBYPYCIBWEY-VXLYETTFSA-N 391.467 4.001 30 1 GIEF C=C1CCCC(C)(C)[C@@H]1C[C@@H](OC(C)=O)C(C=COC(C)=O)=COC(C)=O 2356798258 PAVNSMWGUPTGRK-WOJBJXKFSA-N 378.465 4.215 30 1 GIEF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]3CC[C@]4(OC(C)=O)C[C@@]3(CC[C@@H]21)CC4=NO 263591708 VWFKUHYAMBBNFI-PRFWQUPXSA-N 391.508 4.088 30 3 GIEF CCCCCCCCC#Cc1ccc2c(c1)[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 43598524 YFDOHRCDQGNWCB-GGAORHGYSA-N 384.564 4.413 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)c2ccc([125I])s2)cc1 101094821 MSRKDZMMNNHHQE-HMELVEGFSA-N 381.255 4.315 30 1 GIEF CC(=O)OC/C=C(/C)CC[C@H]1O[C@]1(CO)CCC[C@@H](C)C(=O)/C=C(\C)C(C)C 238760261 PKKRYMVSMVOUNK-PPHXQZRSSA-N 394.552 4.384 30 1 GIEF Cc1cc([C@@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F 587717474 LCFLBMYPBSNTAV-ADLMAVQZSA-N 380.232 4.012 30 1 GIEF C/C(=N\Nc1ncc(C(=O)c2cc3ccccc3oc2=O)s1)c1ccccc1 1857595748 NQZAVTVENTZHFM-YDZHTSKRSA-N 389.436 4.317 30 1 GIEF CC(=O)O[C@@]1(C)[C@H]2CC(=C(C)C)C(=O)C[C@@]2(C)CC[C@H]1OC(=O)CC=C(C)O 2356551397 DUYFFLWLBXAJRY-PSBKLILYSA-N 392.492 4.188 30 1 GIEF CC1=C[C@H](OC(=O)C=Cc2ccc(O)cc2)[C@@H]2[C@@](C)(CC[C@@]2(O)C(C)C)CC1=O 2356663847 XZRIAJAPOCCPDH-KELGSRBJSA-N 398.499 4.040 30 1 GIEF COC(=O)c1cccc(Sc2nc(N)c(C#N)c(-c3ccccc3)c2C#N)c1 28567020 JXEQOXBYKKMCSA-UHFFFAOYSA-N 386.436 4.012 30 1 GIEF COc1ccc(Oc2nc(C)ccc2/C(=N/O)NCc2cc(F)ccc2F)cc1 72183642 QZWXRHJXWLXHFW-UHFFFAOYSA-N 399.397 4.395 30 1 GIEF CCCCNC(=O)c1cnc(N2C[C@@H](C)C[C@H](C)C2)nc1-c1ccc(C#N)cc1 82217229 WNXPXSBDOUXSKE-IRXDYDNUSA-N 391.519 4.027 30 1 GIEF C=C1C(=O)O[C@H]2[C@@H](OC(=O)CC)/C(C)=C/CC/C(C)=C/CC[C@@]3(C)O[C@@H]3C[C@H]12 238779258 FJMHBWMXAUXHCS-ULOJDIJKSA-N 388.504 4.420 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(F)ccc(S)c1F 587894766 ZFXAWYFMMMFBMR-UHFFFAOYSA-N 386.250 4.271 30 1 GIEF N#Cc1nc2nc(CCCCCCCCCCCCC(=O)O)[nH]c2nc1C#N 587957792 VADWUFDFWMLYKZ-UHFFFAOYSA-N 382.468 4.014 30 1 GIEF C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@@H]2[C@@H](O)c2ccc(F)cc2)C1 1772627956 UPBUNBBPWNBBSF-PZCHFFQUSA-N 386.463 4.156 30 1 GIEF CCOc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O 1857542713 XSHBQFMCGJQTJQ-AUWJEWJLSA-N 378.247 4.278 30 1 GIEF CCCCCCCCCCc1cc2cn([C@@H]3CC[C@@H](CO)O3)c(=O)nc2o1 42784673 PCHKZDPUDNZFHP-OALUTQOASA-N 376.497 4.343 30 1 GIEF COC1CCC2(CC1)Oc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)c2ccccc21 204989094 IFHUNLDYJHRBIF-QWQODOGXSA-N 398.506 4.131 30 1 GIEF C=CCc1cccc2nc([C@@H](C)n3ncc(I)c3C)[nH]c12 587182609 QUHQJQTWIPDBPM-LLVKDONJSA-N 392.244 4.010 30 1 GIEF O=C1C=CN(Cc2ccc(Cl)cc2Cl)C(=O)[C@H]1Cc1ccc(F)cc1 957654792 WOBYLTWJJUNJBC-INIZCTEOSA-N 378.230 4.416 30 1 GIEF COC(=O)Nc1ccc2c(c1)[C@H](NC(=O)Nc1cccc(C#N)c1)CC(C)(C)O2 1772576926 BBZNFBWCPMBPKH-QGZVFWFLSA-N 394.431 4.160 30 1 GIEF C#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C 35565233 CHZJRGNDJLJLAW-HIOJCNTLSA-N 380.528 4.199 30 1 GIEF CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@H](C=C4C(=O)C=C(c5ccccc5)O[C@]431)C2=O 101462867 SYBRFNJWSYEIKU-YYFYUNHHSA-N 390.479 4.415 30 1 GIEF CC(=O)C(C(C)=O)c1ccccc1-c1nc2cc(C#N)cc(Br)c2[nH]1 586880693 BCHIKNSWSRXVDK-UHFFFAOYSA-N 396.244 4.126 30 1 GIEF C#CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1 587797817 XJLFHGSHYSLEDO-RNODOKPDSA-N 388.280 4.398 30 1 GIEF Cc1ccc([C@H](C=O)[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587822086 ZTGLBNZKTGYLQP-UVIMBBFXSA-N 376.269 4.455 30 1 GIEF COc1ccnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587886942 WNCXXWUVFRALRN-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1CCCCN2 587888721 ROIXKXFOXKCRGL-UHFFFAOYSA-N 387.310 4.452 30 1 GIEF COC(=O)c1cc(Br)ccc1C#Cc1cc(Cl)ccc1OC 587901028 UJWXTSYFZPIVJI-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF N/C(=N\c1ccc2sc(NCCc3ccccn3)nc2c1)c1cccs1 28818911 YSNNZVROLNMCOZ-UHFFFAOYSA-N 379.514 4.444 30 1 GIEF CCO[C@@H](Cc1cccc(/C(C)=N/OCc2cccc(Cl)c2)c1)C(=O)O 40834437 WZMUCGPKYXXIFS-KWJZBXMYSA-N 375.852 4.313 30 1 GIEF N#C[C@@H](c1cccc(C(F)(F)F)c1)c1ccc2nnc(-c3ccccc3)n2n1 95602204 UKIIXTLIQOAEQS-INIZCTEOSA-N 379.345 4.466 30 1 GIEF CC(C)(Oc1ccc(Br)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1 586996632 RUOPJDOBSHRHNM-UHFFFAOYSA-N 381.233 4.383 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccccc2OCC#N)N1 587735072 UVDHOWUSXPMAKK-HXPMCKFVSA-N 389.268 4.288 30 1 GIEF COC(=O)c1[nH]c(=N)sc1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587920927 PARWKVTXIZDGKA-UHFFFAOYSA-N 398.871 4.071 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CC(=O)OC[C@H](O)CO 2356626297 RQBXWYHQAREDEF-XLGPZGCCSA-N 378.553 4.408 30 1 GIEF C=C(C)[C@H](O)CCC(C)=CCC[C@@](C)(O)[C@@H]1Cc2c(c3ccccc3oc2=O)O1 2356674716 RKKVQLIIGOFPJB-NHCICSSKSA-N 398.499 4.291 30 1 GIEF CC(C)=CC[C@H]1C(=O)C(C(=O)CCC(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O 100772832 RWECBKPOUYVUPL-AOMKIAJQSA-N 376.493 4.016 30 1 GIEF endogenous,in-man CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3cccnc3)cc2)cc1 113411841 JZPLJXLTEIIHOK-LJQANCHMSA-N 384.479 4.128 30 1 GIEF COc1cc2c3c(c1)O[C@@](c1ccc(F)cc1)(c1ccc(C#N)cc1)[C@@H](C2)C3=O 587426220 AYZIGEJQHPXBTJ-GBXCKJPGSA-N 385.394 4.397 30 1 GIEF CCc1cc(OC)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878652 OBGKCELXGMNNDT-UHFFFAOYSA-N 376.283 4.275 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(-n2nc(C)c(C(=O)O)c2C)cc1 587906571 LPHCJXLZNAPDLK-UHFFFAOYSA-N 380.831 4.249 30 1 GIEF CCO/N=C(\CCN1CCN(c2cccc(OCC)c2)CC1)c1ccccc1 38147643 BAMIBTSAFTUXQX-WCWDXBQESA-N 381.520 4.038 30 1 GIEF CCOc1ccc([C@]2(C#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587730633 HBONLNCTYOVAHT-BUXKBTBVSA-N 389.268 4.288 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncc(CN=O)cc1NC(=O)C(C)(C)C 587910760 QYJBHUFCPAZAOY-UHFFFAOYSA-N 385.851 4.394 30 1 GIEF O=S(=O)(OC(F)(F)F)c1cccc(-c2ccoc2C2=CN3CCC2CC3)c1 27214549 GFDOCHMSKUCLIW-UHFFFAOYSA-N 399.390 4.238 30 1 GIEF COc1ccc(C#N)cc1[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21 587728753 BDEQVTLQZMARTM-YPMLDQLKSA-N 375.241 4.092 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2OCC#N)N1 587732083 KQCQKBKGHVKHGS-BBATYDOGSA-N 375.241 4.114 30 1 GIEF CCOc1cc(C#Cc2cc(Cl)ccc2OC)c2cc(C(=O)O)[nH]c2c1OC 587911408 RVLJOMWQSZRFGJ-UHFFFAOYSA-N 399.830 4.335 30 1 GIEF C=C1CC(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 2356523275 LWIKHSRMXAERNW-KGSLCBSSSA-N 390.520 4.404 30 1 GIEF COC(=O)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356805267 ZQXYSKAJRACZSG-GCVMMNNYSA-N 398.543 4.247 30 1 GIEF CCOCCOc1cccc(-c2cn(-c3ccc(C(=O)O)cc3)cc2C#N)c1 200825923 JFSGEAMPQMCZRD-UHFFFAOYSA-N 376.412 4.129 30 1 GIEF C#CCCOc1ccccc1[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598374 UIXOIIMBRBQFCD-XUZZJYLKSA-N 386.403 4.497 30 1 GIEF Cc1cccc([C@H](C=O)[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587821635 WPNFIIBXLGHRJE-RNRVQEDPSA-N 376.269 4.455 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2nccc(Cl)c12 587889212 UPHIAOHGLKWAJO-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(OC)c([N+](=O)[O-])cc(Cl)c1[N+](=O)[O-] 587899964 KITREDUPFNZALT-UHFFFAOYSA-N 397.170 4.227 30 1 GIEF COc1ccc(C2=COC3(CCN(CCc4ccccc4)CC3)CC2=O)cc1 26297028 ZUMCLJGAAUDXJE-UHFFFAOYSA-N 377.484 4.103 30 1 GIEF C[C@](C#N)(COc1ccccc1Cl)NC(=O)c1ccc(OC(F)(F)F)cc1 29044735 QOGHPENJNOXQSF-KRWDZBQOSA-N 398.768 4.330 30 1 GIEF O/N=C(/c1cccnc1OCc1ccccc1F)N1CC[C@@H]2CCCC[C@H]2C1 72100817 DUIPPHGOONOWSO-WCUXHEQSSA-N 383.467 4.448 30 1 GIEF COc1ccc(/C(=N/NC(=S)Nc2ccccc2)c2cccc(C)n2)cc1 95591807 RKQIXIIOCDBVFE-GFMRDNFCSA-N 376.485 4.138 30 1 GIEF CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(N(C)C)cc1)C2=O 299865212 SSZUGUOHWXMKKZ-MOSHPQCFSA-N 380.444 4.209 30 1 GIEF CN1/C(=C/C=C2\C=C([N+](=O)[O-])C=CC2=O)C=C(N2CCCCC2)c2ccccc21 377853443 WECCJHCEQYFJIM-BEQMOXJMSA-N 389.455 4.073 30 1 GIEF CCC=CC[C@H](C=C[C@H]1C=CC(=O)[C@@H]1CC=CCCCC(=O)OC)OC(C)=O 2356579863 FZOZVCFDRURPGE-PWRODBHTSA-N 388.504 4.492 30 1 GIEF CCOc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1 26162390 NZKXCSGELDLBJP-OYLFLEFRSA-N 384.435 4.061 30 1 GIEF Cc1ccccc1-c1ccccc1[C@H]1[C@@H](CO)N(C(=O)c2ccccc2)[C@H]1C#N 95871918 AIZPYVCQNKGCLX-RBZQAINGSA-N 382.463 4.155 30 1 GIEF Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2nc(C(F)(F)F)nc2n1 98208311 JEEOGRYTTNEULC-UHFFFAOYSA-N 397.229 4.492 30 1 GIEF in-vitro N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccccn2)nc1OCCCCO 103267958 SZVFUUQDSPHLBH-UHFFFAOYSA-N 379.847 4.487 30 1 GIEF N#Cc1c(N2CCC(c3ccccc3)CC2)ccn(CCCC(F)(F)F)c1=O 299824229 KTXWFEAGWFDBTJ-UHFFFAOYSA-N 389.421 4.446 30 1 GIEF C#CCCCn1c(Sc2ccc(Cl)c(Cl)c2)nc2c(N)ncnc21 299862624 JYNZAIBVDQDZLY-UHFFFAOYSA-N 378.288 4.280 30 1 GIEF C=CCOc1c(CC=C)cc([C@@H]2Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1OC 587441588 GABLUQIRIZDLNS-JPYJTQIMSA-N 392.451 4.486 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CC2)cc1 587884369 KEZNWVZPEHNVEY-UHFFFAOYSA-N 386.278 4.297 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)CCF 587891705 FDMUYCNHXJMVQF-UHFFFAOYSA-N 392.257 4.246 30 1 GIEF CCCN1[C@H](C)Cc2ccccc2C12CCN(C(=O)c1ccc(C#N)cc1)CC2 963244383 WLFJYUTZFDQFET-LJQANCHMSA-N 387.527 4.346 30 1 GIEF C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2cncc(Cl)c2)on1 12385326 NIWCOYMWMAGILB-UHFFFAOYSA-N 387.867 4.429 30 3 GIEF C#CCN1C(=O)[C@@]2(O[C@@H](COc3ccccc3)CC3=C2CCC3)c2ccccc21 66113825 KKWYAOFFMJWOCR-NLFFAJNJSA-N 385.463 4.210 30 1 GIEF COc1cc2c(cc1OCCN1CCCCC1)C(=O)/C(=C\c1ccccc1)C2 84713255 CLYNEIXYZJCSMD-ZHZULCJRSA-N 377.484 4.382 30 1 GIEF C#CCN(C)Cc1cc2cc(OCc3ccc(OC)c4ncccc34)ccc2[nH]1 299862061 JDGRGCUQPOZBJB-UHFFFAOYSA-N 385.467 4.369 30 1 GIEF C#CCOc1ccc(Br)cc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1 587376480 IUKXKVMRXSVKRM-GOSISDBHSA-N 386.245 4.058 30 1 GIEF C[C@H](C#N)Oc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587573177 YFEDQYDYXXGRGP-IJIZOXLDSA-N 387.391 4.386 30 1 GIEF N[C@@H]1CCCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21 587885230 YVYPDSULGVXFNH-HXUWFJFHSA-N 387.310 4.040 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1OC(F)F 587891892 HJHNBJUNCONQKS-UHFFFAOYSA-N 398.236 4.500 30 1 GIEF COc1cc(O)c(C(=O)/C=C/c2ccc(C(F)(F)F)cc2)c(OC)c1OC 653875520 IBPLPHCCXLFAPI-RMKNXTFCSA-N 382.334 4.333 30 1 GIEF CCCCCCCCN(CCCCCCCC)C(=O)[C@@H](N)CCCNC(=N)N 1857538757 ABTFFABMIVADEK-FQEVSTJZSA-N 397.652 4.127 30 1 GIEF CC(=O)O[C@@H]1C=C(C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@H](CC2(C)C)[C@@]2(CO2)C1 2356484407 SQOGHDPATRJCFB-AJLGQFKYSA-N 398.499 4.315 30 1 GIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1c1ccccc1 13817361 CFIHYMXDIHOLKK-QHCPKHFHSA-N 379.456 4.255 30 3 GIEF O=C1C=C(NCCCNc2ccnc3cc(Cl)ccc23)C(=O)c2ccccc21 102247166 GMWYTQUOYKZOLY-UHFFFAOYSA-N 391.858 4.243 30 1 GIEF COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587733629 PCAQRSXIMCSBLC-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF Cc1cc(C)cc([C@@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1 587816297 WBEDJPAIXWXBAA-ORAYPTAESA-N 376.269 4.182 30 1 GIEF O=Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882516 DQJMMMBBULCQSW-UHFFFAOYSA-N 380.658 4.170 30 1 GIEF COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc[nH]c12 587888791 NULXWJNXUQALKF-UHFFFAOYSA-N 387.266 4.194 30 1 GIEF O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Cl)c1F 587894162 CIMAZPLYEROKNR-UHFFFAOYSA-N 398.648 4.309 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(C=O)cc1I 587917643 OXBYQWJPXVLNJP-UHFFFAOYSA-N 396.611 4.166 30 1 GIEF CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)S/C1=N\c1cccc(C(=O)O)c1 6870024 YOAARIQFOWCWSR-VOSKWGSBSA-N 395.484 4.075 30 1 GIEF CN(C(=O)c1cnc(NCC2CC2)nc1-c1ccc(C#N)cc1)C1CCCCC1 82154822 YEKKNCRGWOEQHG-UHFFFAOYSA-N 389.503 4.242 30 1 GIEF CC[C@@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2ccc(C#N)cc2)C1 82158594 JVQFPBUCIVDTLI-IAGOWNOFSA-N 391.519 4.122 30 1 GIEF C/C(=N\OC(=O)c1cc(Br)ccc1O)c1cc2ccccc2n1C 95564034 WEPDGSDMWXXMJD-RGVLZGJSSA-N 387.233 4.227 30 1 GIEF C=C1C(=O)CC[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@@H](C)[C@]2(C)CC[C@@H](C)CC(=O)O 238763310 VDFLJVGYIKGCKN-BOEGLYFPSA-N 378.509 4.397 30 1 GIEF C=CC[C@@H]1C=C[C@H](ON=C[C@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@H](CO)O1 299813982 AJOILXIULYOGMB-UVVBHOOISA-N 387.520 4.127 30 1 GIEF N#Cc1nc(Cl)cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c12 586910437 PLJXJWLLCLBGTE-IBGZPJMESA-N 386.883 4.132 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(Br)cc(OC)c(O)c1C=O 587900646 SCABVZSIUQOORT-UHFFFAOYSA-N 395.636 4.038 30 1 GIEF O=C(NO)c1ccc(Sc2nnc(-c3ccccc3)n2-c2ccccc2)cc1 1857596431 CDUYFJPDIWPQPP-UHFFFAOYSA-N 388.452 4.205 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)COC(C)=O)[C@H]1CCC(C)=CC(=O)OC 2356755667 GHTSZUCBRNXYEQ-ZZTDLJEGSA-N 390.520 4.407 30 1 GIEF COc1ccccc1CN/C(=N\O)c1ccc(C)nc1Oc1cccc(F)c1 72185025 SBJOYWDHVBIBSS-UHFFFAOYSA-N 381.407 4.256 30 1 GIEF CCCCCC/C=C\CCCCCCC[C@@H](O)C[C@]1(O)C=C[C@@H](O)[C@@H](O)C1 138990170 GPQHXYCUPVMFQJ-XSXFJZJWSA-N 382.585 4.408 30 1 GIEF CC[C@@H](C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(=C(C)C)C[C@H]2[C@]1(C)OC(C)=O 238757688 XUOCIHJSRFXHHV-AKSHTRIKSA-N 378.509 4.382 30 1 GIEF N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1ccc(Br)cc12 299837973 PTUMETNPMRXRKL-UHFFFAOYSA-N 396.273 4.433 30 1 GIEF CC(=O)O[C@]1(C)CCC(=O)C(C)=CCC[C@@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 2356511507 JNFYTEVLFJWCJH-FDFHNCONSA-N 376.493 4.241 30 1 GIEF C[C@H]1CC[C@@H]2[C@@H]1C1=C(OC2(C)C)[C@@H]2OC(C)(C)[C@@H]3CC[C@H](C)[C@H]3[C@@H]2C(=O)C1=O 40895062 NGUCRZKNYHHQIH-UTHSAYKLSA-N 386.532 4.319 30 1 GIEF CC(C)COC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575571 FOVHLTOENOSCBW-LURJTMIESA-N 386.157 4.221 30 1 GIEF biogenic CCN(CC)C[C@H](O)CN(/N=C/c1ccc(N(CC)CC)cc1)c1ccccc1 84731303 ZFWVWEXZMANBAH-XSICDPOBSA-N 396.579 4.076 30 1 GIEF CCCCCCCCCCCCCC[C@H](O)[C@]1(O)C(=O)C=C[C@@H]1OC(C)=O 167122112 YXLYXAOUYJPPAX-BVSLBCMMSA-N 382.541 4.240 30 1 GIEF CC(C)CCNC(=O)[C@H](CC(C)C)/N=C/[C@H]1C(=O)Nc2ccc(Cl)cc21 169724592 IZXORWGCHMBXDT-ROMLKLQISA-N 377.916 4.024 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(Cl)n2c1 587890618 ABZAPDBAMGQIHE-UHFFFAOYSA-N 392.673 4.005 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])cc(Br)c1N 587899673 FPCJOUOBTADIJZ-UHFFFAOYSA-N 381.613 4.001 30 1 GIEF C=C(C)[C@@H]1CCC(C)=CC[C@H](OC(=O)C(C)=CC)[C@]2(C)O[C@@H]2[C@H]1OC(C)=O 2356755797 VCQMVWPSHFEPKF-UERWRGBPSA-N 376.493 4.276 30 1 GIEF N#Cc1ccc(Nc2nccc(/C(=N\O)c3ccccc3Br)n2)cc1 49072767 RPDKVTATXVKQOB-ULJHMMPZSA-N 394.232 4.081 30 1 GIEF O=C(O)c1cc(F)cc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c12 586911204 WMMZTHGKQZGQPJ-LJQANCHMSA-N 388.439 4.050 30 1 GIEF N#Cc1ccc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c2c1 587114619 VSCYQYRZBQMZMV-UHFFFAOYSA-N 390.390 4.325 30 1 GIEF COc1ccc([C@@]2(CC#N)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC 587506213 OMBHDPVYLKRLKZ-HSZRJFAPSA-N 377.440 4.357 30 1 GIEF N#Cc1ccc(F)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1F 587554797 FJUFGUNGRYRKAR-LAUBAEHRSA-N 379.318 4.245 30 1 GIEF N#CC[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587570347 WAONLCVXZCRRQP-KNQAVFIVSA-N 375.355 4.302 30 1 GIEF COc1ccccc1[C@@]1(CC#N)N[C@H](C)Cc2cc(Br)c(F)cc21 587735701 XGYPNNOYINCLAO-CWTRNNRKSA-N 389.268 4.288 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)ccc1Cl 587878906 YJMUXXMGSRKEEJ-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCC(F)F 587892374 RBFBYOBVVSPPRP-UHFFFAOYSA-N 398.236 4.348 30 1 GIEF Cc1c(O)ccc2c1[C@@]1(C=C(C(C)(C)C)C=C(C(C)(C)C)C1=O)N[C@H](C(=O)O)C2 963526077 NKOWPFOIWVODEQ-BXKMTCNYSA-N 397.515 4.023 30 1 GIEF Cc1ccc(OCCOc2c(Cl)cc(Cl)cc2/C=N/n2cnnc2)cc1 1772653343 UZKOULFEQJAFPZ-AUEPDCJTSA-N 391.258 4.233 30 1 GIEF O=C(O)[C@H]1CCCN(CCO/N=C/c2c3ccccc3cc3ccccc23)C1 1857616713 UZVPQTPZAFXABW-WWJLXRQJSA-N 376.456 4.140 30 1 GIEF COC1=C[C@H](O)[C@H](CC=C(C)CCC=C(C)C[C@@H]2C[C@H](C)C(=O)O2)[C@H](C)C1=O 2356334369 FHZXTBYGLVPEAT-OMZCGLGVSA-N 390.520 4.117 30 1 GIEF CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 254047443 ZHAKLYFQWBJDPB-TVDQZMRLSA-N 376.520 4.200 30 3 GIEF C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@H]1CC(=O)[C@H]2[C@@H](C)OC(C)=O 85541429 CFUPNMDNSQIWBB-KIDDGVKXSA-N 390.520 4.260 30 1 GIEF biogenic,in-vitro N#Cc1cccc(C(=O)Nc2cccc(Oc3ccc(C(F)(F)F)nc3)n2)c1 96175641 PEWOHQXTFKSJBB-UHFFFAOYSA-N 384.317 4.412 30 1 GIEF CCCCCCC[C@H](O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O 165949048 PBSJISXCDOPFPU-RRRZFFDJSA-N 382.541 4.255 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(F)c1I 587917579 MXVHZVYROTUCDR-UHFFFAOYSA-N 386.591 4.492 30 1 GIEF C=C(C)C(=O)OCCOc1ccc(O)n1-c1cccc(-c2cccc(OC)c2)c1 587927454 VCGIKFYIURCUSD-UHFFFAOYSA-N 393.439 4.357 30 1 GIEF C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)c2cccnc2Cl)CCC2=C[C@@H]1OC2=O 1857567310 RDFTZGXDOSMZMN-JQHSSLGASA-N 387.863 4.435 30 1 GIEF C[C@@H]1CC[C@@H]2[C@H](C=C[C@@H](C)[C@H]2C(=O)C2=C(O)C(=Cc3ccc(O)cc3)NC2=O)C1 2356348119 ZTPRGNSDYJYDLV-SUQJSZPNSA-N 393.483 4.119 30 1 GIEF CCC(=O)C1=CN(CCc2ccccc2)[C@H](C(C)=C[C@H](C)CC)[C@](C)(O)C1=O 2356655976 DICOZIHHHHFBMM-BSDZUQITSA-N 383.532 4.089 30 1 GIEF CCC1(CC)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(C)c2)C1=O 13559381 UGIRZLDKSLFYLR-UHFFFAOYSA-N 384.497 4.425 30 1 GIEF O=C1C(Nc2cccc(Cl)c2)=C(Cl)C(=O)c2[nH]c(-c3ccccn3)nc21 40848679 NKPJHFBEVWHRHS-UHFFFAOYSA-N 385.210 4.067 30 1 GIEF N#Cc1ccc(N2CCC(NCC[C@@H](O)c3csc4ccccc34)CC2)cc1 71295916 BLZFUNSVSSNHRB-JOCHJYFZSA-N 391.540 4.455 30 1 GIEF Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1cccc(Cl)c1 299859998 ITDMKRVGXHRYMQ-UHFFFAOYSA-N 393.834 4.071 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1O 587917160 CJZUKCOFVAOVAA-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(O[C@H](C)c2nnc(S)n2C)cc1 587918694 FQNPKDRDNYDIEW-CYBMUJFWSA-N 399.903 4.306 30 1 GIEF COc1cc(C(=O)/C(C)=C/c2c[nH]c3cccc(OC)c23)cc(OC)c1OC 653858624 MGQLMDQIDOFWHH-UKTHLTGXSA-N 381.428 4.489 30 1 GIEF COC(=O)C=C(CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@]12C)COC(C)=O 2356390068 PHJRUQKEJPSVIY-JMUQELJHSA-N 390.520 4.407 30 1 GIEF C=C(C)C[C@@H](O)CC(C)=CCOc1cc(O)c(C(=O)c2ccccc2)c(O)c1 2356440162 QDLLLVHQQOHZHP-GOSISDBHSA-N 382.456 4.371 30 1 GIEF C#CC(=O)N(c1ccccc1F)[C@@H](C(=O)NC1CCCCC1)c1ccccc1F 1376672 ASTDFTSAWXOCIM-JOCHJYFZSA-N 396.437 4.121 30 1 GIEF N/C(=N/C1CCCC1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1 13796599 OOMKHQOWMHCVHB-CIAFOILYSA-N 392.503 4.437 30 1 GIEF C[C@@]12C(=CC(=O)C[C@@H]1C#N)[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 169313946 WERHCNOECYOTDI-NGTGSGPESA-N 391.511 4.056 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1O 587892892 ZXTRMGPBTHKVCB-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF Cc1cc(F)c(C#N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893479 VLNDARRSBJTHGG-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF CCOc1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893847 GUQQZYBSDYEJBX-UHFFFAOYSA-N 380.246 4.242 30 1 GIEF COc1cc2c(cc1OCCCCN1CCCC1)C(=O)/C(=C\c1ccncc1)C2 84713325 HSKVKKNWCNJPMX-ZHZULCJRSA-N 392.499 4.167 30 1 GIEF N#Cc1cc2nc(C[S@](=O)C(c3ccccc3)c3ccccc3)[nH]c2cc1C#N 586959816 MNGLXJBVZCXPBP-LJAQVGFWSA-N 396.475 4.345 30 1 GIEF CCCc1c(O)ccc2c1OC1(CCN(c3ccc(C#N)cc3)CC1)CC2=O 587473967 DDBVSDHCSTUKRW-UHFFFAOYSA-N 376.456 4.221 30 1 GIEF CC[C@@H](C)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1 587889863 ZWEQHMCMAYDVRV-CQSZACIVSA-N 391.298 4.276 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=COc3cc(C#N)ccc32)N1 587740281 JCGLWCJGVXUEAM-JEOXALJRSA-N 385.236 4.144 30 1 GIEF N#C[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1O 13802129 ZXUGLXFKGASHTI-QGZVFWFLSA-N 384.907 4.417 30 1 GIEF CN(Cc1ccc(C#N)cc1)[C@H]1CC[C@H]([C@H](N)Cc2cc(F)ccc2F)CC1 101403035 NATRUDIFDYPBSP-RZFNWQHOSA-N 383.486 4.397 30 1 GIEF CC(C)(C#N)n1cc([C@@](C)(NC(=O)c2ccsc2)[C@H]2CC[C@H](C)CC2)nn1 101594280 RZXQRPPFIRFELC-NBQZKYEYSA-N 385.537 4.070 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)CCc1ccccc1 103201660 IADOWUOJXWNJJH-BSXQOCJYSA-N 382.500 4.475 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)c4ccc(OC)cc4)[C@@H]3C[C@H]12 103223705 FEDLKFIMCHFAEO-JOENRTBJSA-N 384.472 4.165 30 1 GIEF C=CCc1cccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c12 586945195 BEMJWYHFGLMSNP-UHFFFAOYSA-N 399.497 4.091 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(O)coc2cc1F 587895309 FEWIDSXDYAKNBR-UHFFFAOYSA-N 392.213 4.295 30 1 GIEF N#C[C@H](c1ccnc(NCCc2ccc(O)cc2)n1)c1nc2ccccc2s1 38331612 BIDRVSQGIUDCOE-MRXNPFEDSA-N 387.468 4.102 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(C)c2C)c2cccc(O)c12 102408901 PCVDPQXALQVDLE-NHDPSOOVSA-N 393.439 4.200 30 1 GIEF CCc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1 473194432 FHEFLHVOBKAASX-UHFFFAOYSA-N 397.431 4.248 30 1 GIEF N#Cc1ccc(Oc2ccc3nc(C(=O)NCc4ccncc4)ccc3c2)cc1 584630249 VEZJFWZIIFJNRF-UHFFFAOYSA-N 380.407 4.224 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(OCC#N)cc2)N1 587732465 LQSCNOPAGXISIM-VOJFVSQTSA-N 375.241 4.114 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCC1CC1 587879026 GIWDTLRJCDJPJJ-UHFFFAOYSA-N 388.294 4.493 30 1 GIEF CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC 587882487 BZYJODAZFXDFTB-UHFFFAOYSA-N 392.282 4.111 30 1 GIEF COC(=O)Cc1cc(C#Cc2cc(Cl)ccc2OC)ccc1Br 587899683 BQSAKVBMTLQHEK-UHFFFAOYSA-N 393.664 4.226 30 1 GIEF C=C1CC[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CCC(=CC(=O)O)COC(C)=O 2356638743 PBSVBSJTGGGHRK-VWNVYAMZSA-N 378.509 4.110 30 1 GIEF COC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@]1(C)[C@H]2CC(=O)C=C(C)[C@]2(C)CC[C@H]1C 32296814 DFFCAAPJUPLECN-XOHWVXQESA-N 390.520 4.405 30 1 GIEF C[C@@H]1C(=NO)[C@@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1 61944362 WJGIEDHMNLLFDO-HMOKWFRKSA-N 380.536 4.307 30 1 GIEF C[n+]1cccc2cc(/C=C3\CC/C(=C\c4ccc5c(ccc[n+]5C)c4)C3=O)ccc21 64540029 ZSBTVPQNKIFYCT-GJHDBBOXSA-N 392.502 4.472 30 1 GIEF C/C(=N\Oc1ccccc1)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1 96170356 QKQLSSLSPQNNPB-LQKURTRISA-N 394.438 4.066 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccccc2F)N1 587729087 UTNPALCXXPBCTI-BBATYDOGSA-N 377.232 4.419 30 1 GIEF COc1ccc([C@H](O)[C@@H](C)c2nc3cc(C#N)cc(Br)c3[nH]2)cc1 587938555 XEDQDQRZOHOXQD-BMLIUANNSA-N 386.249 4.043 30 1 GIEF CCCCCCCCCCC[C@H](CC1=C[C@H](O)C=C(OC)[C@H]1O)OC(C)=O 1857553572 OZUWPSXZAKBEHP-VWPQPMDRSA-N 382.541 4.421 30 1 GIEF CCCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1C 1857571585 ZXEBGFMVIZMQHP-RGVLZGJSSA-N 385.493 4.184 30 1 GIEF CN1C[C@@H]2[C@@H]3CC[C@H](C(=O)NC(C)(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CCC(=O)C=C12 36188965 FFRHRLXRJVZSBS-GSGMYTQPSA-N 386.580 4.158 30 1 GIEF C=CC(=O)[C@H](C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1 40951555 NRTDESOZDQQZNE-LLVKDONJSA-N 383.249 4.390 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(Cl)c(Cl)c1 103192981 ZYXKYRQALSSCNA-BYWZACNXSA-N 395.286 4.368 30 1 GIEF CCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)c3cncs3)cc2)cc1 113411428 DAXAPMSISSWGRN-KRWDZBQOSA-N 390.508 4.303 30 1 GIEF CCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(=O)C3CC3)cc2)c(OC)c1 169706175 ACMGPQQMRHSLSP-SFHVURJKSA-N 391.511 4.341 30 1 GIEF C/C=C/C1=CC2=CC(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]3C2=CO1 238753634 CWVIMHNAZVLFBM-NFVXHQKESA-N 384.472 4.347 30 1 GIEF COc1cccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12 587887907 CDAXCMHWLKGRLV-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF CN(C)C1(c2ccccc2)CCC2(CC1)CC(=O)N(CCC1(C#N)CCC1)C2 1857590003 ZYUUMWBXZQRLNX-UHFFFAOYSA-N 379.548 4.320 30 1 GIEF O=C1C2=C(c3ccccc31)[C@H](c1ccc(Cl)cc1)N1C(=O)CCSC1=N2 5809411 PGLXSQXLORVPFN-SFHVURJKSA-N 380.856 4.324 30 1 GIEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1/C=C1\NC(=O)[C@@H](C)NC1=O 14612875 YCCLECFRSYOPML-CTFRJJSNSA-N 391.515 4.116 30 1 GIEF C=CCN1C[C@H]2[C@@H](OCc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1 40379170 IMNBWSFURFCFMF-VJTSUQJLSA-N 392.543 4.115 30 1 GIEF CCOc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O 103279012 WFBJOIOFNYPMJI-NXZHAISVSA-N 396.439 4.150 30 1 GIEF N#Cc1ccccc1SCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586965161 SGZDUWLGXXBAQV-UHFFFAOYSA-N 397.403 4.020 30 1 GIEF C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)C1=O 587039521 SQOGQDMTWGLNFY-SNVBAGLBSA-N 389.786 4.028 30 1 GIEF N#CC[C@]1(c2cc(Cl)ccn2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587546193 JFRDCIRCNXUFKY-WIYYLYMNSA-N 392.798 4.211 30 1 GIEF CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1cccc(Br)c1 1857566090 BGBRHBARMKGFLG-QGZVFWFLSA-N 386.245 4.247 30 1 GIEF C#CCN1C(=O)C[N@@]2C(Cl)(Cl)[C@]2(c2ccccc2)c2cc(Cl)ccc21 1857624035 DRVAPCONZJRVLU-MHECFPHRSA-N 391.685 4.010 30 1 GIEF CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1 13485700 HIQLOIOGTRDMIW-HLPIXKIESA-N 396.483 4.120 30 1 GIEF in-man CCc1ccccc1OC[C@](C)(C#N)NC(=O)c1ccc(OC(F)(F)F)cc1 29044386 VMRUZVMSSYIVNY-IBGZPJMESA-N 392.377 4.239 30 1 GIEF C=CCN(C)c1nc(NCc2ccccc2C)nc(Oc2ccc(OC)cc2)n1 82066384 DMLQGLKMIBDAFE-UHFFFAOYSA-N 391.475 4.215 30 1 GIEF CC[N@@+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@H](C(=O)/C=C/c2ccccc2)C1 253867375 ZHAKLYFQWBJDPB-YJXBJOEUSA-N 376.520 4.200 30 1 GIEF CCOC(=O)c1cc(C)nn1-c1ccc(C#Cc2cc(Cl)ccc2OC)cc1 587906865 WOPOWAWQQCECNS-UHFFFAOYSA-N 394.858 4.419 30 1 GIEF N#Cc1ccc(CN2CCC(NC(=O)c3ccc(Cl)cc3Cl)CC2)cc1 1772610657 PAECAVHKWAMWMA-UHFFFAOYSA-N 388.298 4.259 30 1 GIEF CC1(C)CC(O)=C/C(=N/N=C2/c3ccccc3-n3c2nc2ccccc2c3=O)C1 1772623307 JVZMLAHYQOBVKC-CNXBWBIVSA-N 384.439 4.154 30 1 GIEF O=C(O)[C@H]1CNC[C@@H](N/N=C/c2ccccc2-c2ccc(-c3ccccc3)cc2)C1 1857590931 HUJFQLHFKOTVSD-GSTCZNPNSA-N 399.494 4.007 30 1 GIEF C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1ccccc1F 1857617116 DJWISGGNLZDEDP-ZDUSSCGKSA-N 382.826 4.033 30 1 GIEF COc1ccc(O[C@@H]2C=C[C@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@H]2CO)cc1 7992575 XDNWUNRAOAKWIA-QTJGBDASSA-N 392.495 4.108 30 1 GIEF S=C(N/N=C/c1ccc2ccccc2n1)Nc1cccc(Br)c1 49088505 YUJAFJGVFDUCLC-YBFXNURJSA-N 385.290 4.318 30 1 GIEF CC/N=C1/S/C(=C/c2cc(C)n(Cc3ccccc3OC)c2C)C(=O)N1CC 73334634 RKJBMPVNYOFULW-SAPPFYIZSA-N 397.544 4.474 30 1 GIEF CCCc1c(O)ccc2c1O[C@](C=O)(c1ccc(Br)cc1)CC2=O 587457636 LRYDQFAGWFVAHE-LJQANCHMSA-N 389.245 4.167 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)N[C@H](C)Cc2ccc(F)c(Br)c21 587776870 YSUSYDHCMBPVHK-QUJCMNEKSA-N 388.284 4.311 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(C)=O)cc(Br)c1O 587899550 FQMMMMJRVHBLPK-UHFFFAOYSA-N 379.637 4.419 30 1 GIEF COc1ccc(C#Cc2cc(Cl)ccc2OC)c(I)c1 587917308 GWYCNSJMRSRAGQ-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF COc1cccc([C@@]2(CCCCCC#N)NCCc3c(C(=O)O)cccc32)c1 963120970 IGIPRWLCIDUIGC-HSZRJFAPSA-N 378.472 4.257 30 1 GIEF C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)CO)[C@@H]1CCC(=CC(=O)O)COC(C)=O 2356423321 UZGXOBYFYSABQL-WKDRNLAYSA-N 378.509 4.112 30 1 GIEF CC(=O)OCC(C)=CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)CC3 2356578527 VGHJOPSBAYWMSB-CAUJTMRQSA-N 388.504 4.015 30 1 GIEF C=CCN1C(=O)CSc2ccc(C(=O)N[C@@H]3CCCc4ccccc43)cc21 3040916 YHZQNJVFFMRQJV-GOSISDBHSA-N 378.497 4.119 30 1 GIEF C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](OC(C)=O)/C(C)=C/C/C=C(\C)CC[C@H]2O 13483448 SWIRISSVHVYDLI-CREWKPRJSA-N 376.493 4.014 30 1 GIEF C[C@H](Oc1cccc(C#Cc2ccc3ccc(Br)cc3n2)c1)C(=O)O 13728000 RXVLXZIPUUHTEQ-ZDUSSCGKSA-N 396.240 4.249 30 1 GIEF CC(C)N(C[C@H](O)COc1cccc(/C=C/C(=O)c2ccccc2)c1)C(C)C 28891041 XTODNPAJTHLIEA-TWLJRWAQSA-N 381.516 4.441 30 1 GIEF N#Cc1cccc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)c1 95593143 LQQJJNOCOPXZLU-UHFFFAOYSA-N 377.473 4.148 30 1 GIEF Cc1cccc(N(C)C[C@@H]2CCC/C(=C\c3ccc(S(C)(=O)=O)cc3)C2=O)c1 98084187 XUSNNPRYIULRKR-ZAQQZEBGSA-N 397.540 4.288 30 1 GIEF CC(C)(C)C(=O)N1CSC[C@H]1c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1 587041771 GAKGVFRZMQZVRY-ZDUSSCGKSA-N 382.411 4.073 30 1 GIEF N#Cc1cc(Br)c2[nH]c(-c3ncc(Br)cc3F)nc2c1 587154598 BWDLDDAWRBRUMI-UHFFFAOYSA-N 396.017 4.161 30 1 GIEF N#Cc1cc2nc(COc3cc(F)ccc3[N+](=O)[O-])[nH]c2cc1C(F)(F)F 587159609 UTDOFGSGIOACMW-UHFFFAOYSA-N 380.257 4.080 30 1 GIEF N#CCC[C@]1(c2cccnc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587339379 PVLYGLMHTVSOOD-JTHBVZDNSA-N 388.398 4.484 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2cccc(OC)c12 1857559115 MHBOSHGVIXCCEU-LAUBAEHRSA-N 397.858 4.114 30 1 GIEF CC[C@@H]1/C(=N/N=C2\NC(=O)CS2)C[C@@H](c2ccccc2)N[C@H]1c1ccccc1 45286935 CMIRZOSWWZPOEV-MDXMOBHYSA-N 392.528 4.064 30 1 GIEF Cc1ccc(/C(=N/O)N2CC[C@@H](N(C)C)C2)c(Oc2ccc3ccccc3c2)n1 72184136 QIJHEVYUUOWMJC-IPQBESIJSA-N 390.487 4.107 30 1 GIEF CC[C@H]1CC[C@@H](C)N(C(=O)c2cnc(N(C)CC)nc2-c2ccc(C#N)cc2)C1 82158595 JVQFPBUCIVDTLI-SJORKVTESA-N 391.519 4.122 30 1 GIEF C=CCN1C[C@H]2[C@H](COc3ccccc3)CC[C@@H]1CN2Cc1ccc(OC)cc1 84641264 KFKIAKKYXSHUCB-FBLLAGFSSA-N 392.543 4.225 30 1 GIEF Cc1cccc2c1CC[C@@H](Cn1cncn1)/C2=N/OCc1cccc(Cl)c1 101628855 PVJCCABRALTXFY-YEUWRSSNSA-N 380.879 4.423 30 1 GIEF COc1cc(OC)c2[nH]c(-c3cccc(CNc4ncccc4C#N)c3)nc2c1 587230059 GNYKCVGWIDRBQG-UHFFFAOYSA-N 385.427 4.126 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(Cl)c1 587881341 UNIZCSUDZGDQRU-UHFFFAOYSA-N 396.657 4.055 30 1 GIEF CC(C)(C)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1 587889855 CLWWFSWGMDXGMP-UHFFFAOYSA-N 375.299 4.396 30 1 GIEF C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccc(F)cc12 1857567335 XQQGCELVBDUHMT-ICSRJNTNSA-N 385.822 4.245 30 1 GIEF CC1=C2[C@H](OC(=O)C=Cc3ccccc3)[C@H](C(C)C)CC[C@@]2(C)[C@H](O)CC1=O 2356725848 ASFMFQBFHOUIAG-LTLLVOOCSA-N 382.500 4.334 30 1 GIEF N#Cc1ccc([C@H]2OC[C@@H](C/C=C\CCC(=O)O)[C@@H](c3cccnc3)O2)cc1 13740449 NXCNRQBBNYHOOQ-WMUKYIDKSA-N 378.428 4.167 30 1 GIEF C=C[C@H]1O[C@@]1(C)C[C@@H](C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC 13917926 XIKGETOZQXNXHV-SHBHEWNNSA-N 376.493 4.482 30 1 GIEF C=CCN1C[C@@H]2[C@@H](OCc3ccccc3)CC[C@H]1CN2Cc1ccc(OC)cc1 40953030 IMNBWSFURFCFMF-CAOCKLPOSA-N 392.543 4.115 30 1 GIEF N#Cc1cc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2cc1C(F)(F)F 587042408 TVGJLARGECBIGS-IRXDYDNUSA-N 388.418 4.400 30 1 GIEF CSc1cc(C)cnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587895189 BKXQYIZRTMFKJV-UHFFFAOYSA-N 379.312 4.129 30 1 GIEF COc1ccc(N2/C(=N/c3ccc(F)cc3)SC[C@]2(O)C(F)(F)F)cc1 653870753 SOCOVLGTHVUDMK-AABCQZNVSA-N 386.370 4.326 30 1 GIEF CC(=O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3 2356406158 OPFVUKGFDOGFHA-NHKFZKOISA-N 386.532 4.044 30 1 GIEF C[C@@H]1C(=NO)[C@H](C)[C@@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1 61944361 WJGIEDHMNLLFDO-IAAUVJCUSA-N 380.536 4.307 30 3 GIEF CCCCCCCCCCCCCCOC(=O)C1=C(OC)[C@@H](CO)OC1=O 14096606 KJXDKQVYJVFPAV-QGZVFWFLSA-N 384.513 4.049 30 1 GIEF CC[N+]1(C)CC[C@@](O)(/C=C/c2ccccc2)[C@@H](C(=O)/C=C/c2ccccc2)C1 31817314 ZHAKLYFQWBJDPB-PHIGPULASA-N 376.520 4.200 30 1 GIEF O=[N+]([O-])c1ccc(NN=C(c2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1 40865843 HWHXBIDIKYUAFJ-UHFFFAOYSA-N 397.398 4.212 30 1 GIEF CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(OCc3cncs3)cc2)cc1 169706320 CBVJQPWEHAXVQG-QGZVFWFLSA-N 390.508 4.189 30 1 GIEF Cc1ccc(-n2cnnc2SCc2nc3ccc(C#N)cc3[nH]2)cc1Cl 586967922 JATUVEYXAMKDKD-UHFFFAOYSA-N 380.864 4.269 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2C2(N1)C(Cl)=CC(=O)C=C2Cl 587708523 YOXADVNEQZNBRD-ZETCQYMHSA-N 391.067 4.146 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)c2ccsc12 587898147 DJOJIRDKWHODOA-UHFFFAOYSA-N 391.279 4.019 30 1 GIEF N#Cc1cccc(C(=O)Nc2cccc(Nc3ccnc(NC(=O)C4CC4)c3)c2)c1 653851990 VLCZAESJCBRRPR-UHFFFAOYSA-N 397.438 4.298 30 1 GIEF COc1cccc(CC[C@@]2(c3cccc(C#N)c3)NCCc3ccc(O)cc32)c1 963341583 MUBYSIKVMVSATK-VWLOTQADSA-N 384.479 4.295 30 1 GIEF CC(=O)C1=CC[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2C)C1 72138413 QVJKEVJLGYVHNC-LJQANCHMSA-N 389.904 4.300 30 3 GIEF C[C@@H](Oc1cccc(C#Cc2ccc3ccc(Br)cc3n2)c1)C(=O)O 13727998 RXVLXZIPUUHTEQ-CYBMUJFWSA-N 396.240 4.249 30 1 GIEF CCCC#Cc1ccc2c(c1)[C@H]1[C@H](CCN1Cc1ccccc1F)[C@@H](CO)N2 95668569 LBMMJCBXMPEYSN-CTUHWIOQSA-N 378.491 4.327 30 1 GIEF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3c(Br)cc(C#N)cc3[nH]2)cc1 587787396 VHYWAVZSTQBNKK-UONOGXRCSA-N 396.244 4.141 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CCCN2)cc1 587883452 LQQOHKUDQZPSLG-HXUWFJFHSA-N 387.310 4.128 30 1 GIEF COc1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1 587889370 YUKXPAKVANTVCM-UHFFFAOYSA-N 399.277 4.261 30 1 GIEF C=CC[C@@]12CCN[C@@H]1n1c3nc4ccc(OC)cc4cc3c(=O)c3cccc2c31 1772642343 LEUJCORBCJZKPT-RPWUZVMVSA-N 383.451 4.031 30 1 GIEF CCCCCCC[C@H](O)C=C[C@H]1[C@H](CC=CCCCC(=O)O)C(=O)C[C@H]1O 2356652078 NXMMZTNQIJBMBC-VNYTWHDVSA-N 380.525 4.031 30 1 GIEF COc1cc(=O)c(CCC[C@]2(C)O[C@@H]2C(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)o1 2356871698 LMAVOYQMKQSSDQ-YADHBBJMSA-N 399.443 4.449 30 1 GIEF COc1cc2nc(-c3cccc(CNc4ncccc4C#N)c3)[nH]c2cc1OC 587229707 BUXDSSLISRQTEK-UHFFFAOYSA-N 385.427 4.126 30 1 GIEF N#CC[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587573768 XJDZDDTVHDHGQD-KNQAVFIVSA-N 375.355 4.302 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3O[C@H](CC#N)C[C@@H]32)N1 587735726 XLPWULHBARNPMI-MUMGBHNNSA-N 393.300 4.189 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(F)(F)F)c1 587891940 UIIYWMRAFZQUJK-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(OCn2nc(C)c(N)c2C)cc1 587908078 TZVDGGCCEZLQKO-UHFFFAOYSA-N 381.863 4.180 30 1 GIEF C[C@]1(c2ccc(N)c(C#N)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21 962646635 UXQSBVZDTILLNF-BVAGGSTKSA-N 394.522 4.151 30 1 GIEF C=CCCCCCCCC[C@@H]1C[C@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 2356657245 ZQUUBRUJNWEHHO-VAMGGRTRSA-N 382.497 4.110 30 1 GIEF O=[N+]([O-])c1ccc(/N=C(/Cc2ccc(F)cc2)c2ccc(O)c(O)c2O)cc1 49054029 ZDIQGICLGATADQ-XLNRJJMWSA-N 382.347 4.214 30 1 GIEF CC/C=C1\C(=O)[C@@]2(C(=O)c3ccccc3)C[C@@H]3CC[C@@](CCC)(C2=O)[C@@]13OC 102833706 VDSYKNKWFOBZEA-VWDOLDBGSA-N 380.484 4.329 30 1 GIEF CC(=O)/C([N+]#N)=C(\O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1 136879835 OGGWPMZPDPHXSY-UHFFFAOYSA-O 391.495 4.369 30 1 GIEF Cc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2ccc(Cl)cc2)c1 299852128 NTXDGJRXBISPBL-UHFFFAOYSA-N 390.826 4.294 30 1 GIEF COc1ccc(OC)c(/C=N/c2c(C#N)ncn2Cc2ccccc2Cl)c1 473108563 NLZNZXFPEMJMFD-FOKLQQMPSA-N 380.835 4.224 30 1 GIEF N#Cc1nc(Cl)cc2nc([C@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587221952 XADPQFYUWYUCMB-GOSISDBHSA-N 387.830 4.002 30 1 GIEF CCCCCCCC(=O)NCCCc1nc2c(Br)ccnc2[nH]1 587228714 WVDBRIOEAGMDFZ-UHFFFAOYSA-N 381.318 4.130 30 1 GIEF COc1cc2c3c(c1)O[C@]1(CCC[C@@]1(C#N)Cc1ccc(F)cc1)[C@@H](C2)C3=O 587429453 UDPCUGSVOMEZKV-OFAXGOBFSA-N 377.415 4.257 30 1 GIEF CS(=O)(=O)c1ccc2[nH]c(-c3ccc(F)c(C(F)(F)F)c3)c(C#N)c2c1 587650197 PLSHMEMZSAUNSO-UHFFFAOYSA-N 382.338 4.268 30 1 GIEF CC(C)[C@@H](OCc1ccccc1)[C@H](C)/C=N/OC[C@@H](O)COCc1ccco1 34149120 BGSGDWJKMVQQEV-YCUSJJLESA-N 389.492 4.037 30 1 GIEF CC[C@H](C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575445 UJKLXHUBMDNJOB-UJURSFKZSA-N 386.157 4.363 30 1 GIEF biogenic COc1cccc([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1 587736020 YCFOWJPGKHECQX-BLVKFPJESA-N 389.268 4.288 30 1 GIEF C=N[C@@H]1[C@H]2[C@@H]([C@]3(C)CC[C@@H](C(C)(C)N=C)O3)CC[C@@](C)(N=C)[C@H]2CC[C@]1(C)O 2356432295 WYVCWZIECDNJPV-KVGJFGCYSA-N 389.584 4.119 30 1 GIEF CC(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](C=O)[C@H]2[C@H]1OC(=O)C=Cc1ccccc1 2356600006 VPYYXCQUPJYKIT-ZAOLANORSA-N 384.516 4.270 30 1 GIEF C=CC[C@@H]1C(=O)N(CCCCCC)[C@H]2CCN(C(=O)OCc3ccccc3)[C@H]12 26499638 WQIKUCFGGDPBEB-PCCBWWKXSA-N 384.520 4.381 30 1 GIEF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H](O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)N(C)C 27625424 WCXAWPWQNUEICF-OVJKWSIHSA-N 393.568 4.392 30 1 GIEF C#CCNC(=O)c1cc(Sc2cnc(Nc3ccccn3)s2)ccc1C 29038321 JUMSQHYCMVDVPM-UHFFFAOYSA-N 380.498 4.104 30 1 GIEF COc1ccc([C@H]2CC(=O)N(Cc3cccc(C#N)c3)C2)cc1OC1CCCC1 34820549 BWGZDQBFZODGNV-FQEVSTJZSA-N 390.483 4.404 30 1 GIEF C=C1C(=O)O[C@H]2C[C@@H]1[C@@H](OC(C)=O)C/C(C)=C/CC/C(C)=C\CC[C@@]2(C)O 42891395 WMGWWFHPPNGBBT-KRDXZWTKSA-N 376.493 4.014 30 1 GIEF Cc1ccccc1C#Cc1ccc(C(=O)N2CCC(c3cccc(CN)c3)CC2)o1 73388527 WRPZVFJUGKFRRQ-UHFFFAOYSA-N 398.506 4.466 30 1 GIEF C[C@]12CC[C@@H]3c4cc(OCC(F)(F)F)c(O)cc4/C(=N/O)C[C@H]3[C@@H]1CC[C@@H]2O 102960834 DNICCASOGBIQBS-WBNCGUHTSA-N 399.409 4.186 30 1 GIEF COc1cc2c(cc1OC(F)F)ncc1c2c(-c2ccc(C#N)cc2)nn1C 169704795 XQTFHTSQRSRFNC-UHFFFAOYSA-N 380.354 4.270 30 1 GIEF Oc1nc2ccc(C3=NNC(=NCc4cccc5ccccc45)SC3)cc2[nH]1 1857655441 VVKDZVCNLJHYQY-UHFFFAOYSA-N 387.468 4.018 30 1 GIEF CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=C\CCC(=O)O)c2cccnc2)c1 13796628 PVQYCYOIOKLQMP-VXLYETTFSA-N 391.475 4.015 30 1 GIEF CCC1=C(C(=O)CCc2ccccc2)[C@H](c2ccc(O)c(Cl)c2)NC(=O)N1 84605363 XQYWCVQQGMCAKH-FQEVSTJZSA-N 384.863 4.266 30 1 GIEF COC(=O)c1c(C)nc(C)c2c1C(=O)C=C(Sc1ccc(C)c(C)c1)C2=O 95605268 JELWGCFKHQFUBQ-UHFFFAOYSA-N 381.453 4.157 30 1 GIEF CN(C)c1ccc(/C=C/C(=O)C2=C(O)N(C)[C@@]3(C)C[C@@H]2c2ccccc2O3)cc1 100553561 FTSNQPKFBXLCCS-RURASTEDSA-N 390.483 4.332 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]nc1-c1ccccc1 587880339 JNLGOQSMSKYMEX-UHFFFAOYSA-N 384.266 4.094 30 1 GIEF CCCCCCCCN(CCC(=O)Nc1ccccc1)CCC(=O)NC1CC1 1857611169 LVABBECTZWUDNY-UHFFFAOYSA-N 387.568 4.346 30 1 GIEF O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(F)cc2)c1[N+](=O)[O-] 1857614362 FTDHTUIFFVHSFQ-UHFFFAOYSA-N 385.347 4.061 30 1 GIEF C=CC(C)(C)c1[nH]c2cc(CC=C(C)C)ccc2c1C=C1NC(=O)[C@@H](C)NC1=O 2356604331 YCCLECFRSYOPML-OAHLLOKOSA-N 391.515 4.116 30 1 GIEF CC=CC1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@]3(C)C(=O)C2=CO1 2356668972 IIPVSGPTPPURBD-QHCPKHFHSA-N 382.456 4.411 30 1 GIEF CCCCCCCC/C=C1/C[C@](CO)(COC(=O)Cc2ccccc2)OC1=O 34800444 NVDNKALVXGGYJL-CBIIRDDDSA-N 388.504 4.127 30 1 GIEF COc1cccc2cc3c(nc12)[C@@](CC#N)(c1ccc(Cl)cc1F)NCC3 963043791 AJFFXVPDICEMDK-OAQYLSRUSA-N 381.838 4.339 30 1 GIEF O=C1N[C@H](c2cncc(C#CC3CC(F)(F)C3)c2)[C@@H](c2cc(F)cc(F)c2)O1 1772616343 QJSZOUUCMJZSLH-QZTJIDSGSA-N 390.336 4.279 30 1 GIEF C=C1CC(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)C(C)=CCC=C(C)CC[C@@H]2OC(C)=O 2356523273 LWIKHSRMXAERNW-FKEBYFGASA-N 390.520 4.404 30 1 GIEF CC(=O)OC[C@H](C)CCC[C@H](C)C1=CC[C@]2(C)OC3=C(C[C@H]12)C(=O)CC[C@@H]3O 2356788657 CFURGHSMIFHOMJ-IMYFGAKASA-N 390.520 4.095 30 1 GIEF COC1=C(C)C(=O)/C(=C(O)/C=C/c2ccc(Br)cc2)C(=O)C1(C)C 101083221 OLXNQIZBISRWTN-YFLNMOBYSA-N 391.261 4.373 30 1 GIEF N#Cc1cc(-c2nc3cc(OC(F)(F)F)cc(Br)c3[nH]2)ccc1N 587250038 RMCPOUUBDWKAHH-UHFFFAOYSA-N 397.154 4.345 30 1 GIEF CC(C)C1=CC=CC(=O)[C@]2(C1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587605262 YQHNGHNJQWARLY-OFNKIYASSA-N 376.408 4.204 30 1 GIEF Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)n1C(F)F 587891900 HTUFINWPQKJBFC-UHFFFAOYSA-N 396.224 4.081 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccn1 587891912 RZHGHVQKUNCPEZ-UHFFFAOYSA-N 387.188 4.118 30 1 GIEF CS(=O)(=O)OCC1CCC(c2cc(=O)c3ccc4ccccc4c3o2)CC1 1857599749 SYHWVPYOEVQPGR-UHFFFAOYSA-N 386.469 4.196 30 1 GIEF CC1(C)OB(c2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)[C@@H](O)CC[C@@H]23)OC1(C)C 1857601800 BGSROSOBAVXPQN-RUFWAXPRSA-N 382.353 4.203 30 1 GIEF CCCCCC=CC[C@H]1O[C@H]1CC=CCC=CCCCC(=O)OC(CO)CO 2356343439 OKCHDUJPLFYNPT-YADHBBJMSA-N 394.552 4.240 30 1 GIEF C=C1C[C@H](O)C=C(C)CC[C@@H]2C(=CC=CC(C)(C)OC)[C@H](OC)O[C@H](OC)[C@@H]12 2356534276 ITJGGQBNZBMBLH-MPAQAYSTSA-N 392.536 4.149 30 1 GIEF CC(C)(C)c1ccc(C(=O)N2CC[C@]2(C)C(=O)Nc2cccc(C#N)c2)cc1 61904940 SRXAJROEMUDVJJ-HSZRJFAPSA-N 375.472 4.099 30 3 GIEF CCOc1ccc([C@@H]2CC=C(C(C)=O)CN2S(=O)(=O)c2ccc(C)cc2)cc1 72139489 CBSJVFGJYWQGGT-QFIPXVFZSA-N 399.512 4.045 30 3 GIEF O=C1C=CC(Cl)=C/C1=C1\C=C(C(F)(F)C(F)F)NC(c2ccccc2)=N1 104016202 YKXDYJOTJLIJIF-SEYXRHQNSA-N 382.744 4.336 30 3 GIEF CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN)cc1 20101778 ZLJWJERIIUQWIX-IBGZPJMESA-N 398.890 4.000 30 1 GIEF CCN(CC)C(=O)[C@H]1CC[C@@H]2[C@H]3CN(C)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 26403525 WGXIPTXZHSOQQB-XDNOQFIWSA-N 386.580 4.112 30 1 GIEF CCN(c1ccccc1-c1ccc(C#N)cc1)S(=O)(=O)c1ccc(OC)cc1 473090878 QBSRCZDIBDSURV-UHFFFAOYSA-N 392.480 4.449 30 1 GIEF Cc1ccc(O[C@@H]2[C@@H](O)CO[C@H]2C=CC#Cc2ccc(C(C)(C)C)cc2)cc1 1857623040 KGRHYZRZPIYURN-KMDXXIMOSA-N 376.496 4.408 30 1 GIEF COc1ccc(O[C@H]2C=C[C@@H](C#Cc3ccc(C(C)(C)C)cc3)O[C@@H]2CO)cc1 13783137 XDNWUNRAOAKWIA-YFNKSVMNSA-N 392.495 4.108 30 1 GIEF C=CCNCCS(=O)(=O)c1cccc(Nc2ccc(-c3ccsc3)cn2)c1 84739662 UOJRFXFOHXPUPA-UHFFFAOYSA-N 399.541 4.103 30 1 GIEF CCOC(=O)[C@H]1C(=O)C=C(NCCCc2ccccc2)C[C@H]1c1ccccc1 101643224 UMYFRJQEFMQOTC-JTHBVZDNSA-N 377.484 4.029 30 1 GIEF COc1ccc(/C=N/c2c(C#N)ncn2Cc2ccccc2Cl)cc1OC 473110466 WDBZGHYJIHLGCZ-FOKLQQMPSA-N 380.835 4.224 30 1 GIEF CC(C)(C)OC(=O)NCc1ccc(-c2nc3ccc(C#N)cc3[nH]2)c(C2CC2)n1 587229643 JVGILMAEHKNPTR-UHFFFAOYSA-N 389.459 4.399 30 1 GIEF C#CCCCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587356383 QHIHUJQLAGYPFP-GIWBLDEGSA-N 380.415 4.221 30 1 GIEF COc1cc(C#N)ccc1[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21 587732411 LNBFDWLKBVARCD-MLCYQJTMSA-N 375.241 4.092 30 1 GIEF CC(=O)OCC=C1CC[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C 1857622933 NLUGGDMYWGAERB-QCTXRPSSSA-N 386.532 4.225 30 1 GIEF C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC[C@H](O)CO 2356378076 VBKSFYCGSRJRKA-VLVHOKLOSA-N 378.553 4.408 30 1 GIEF CC(=O)OC=CC(=COC(C)=O)[C@@](C)(CC=C(C)C#CCC(C)C)OC(C)=O 2356620292 MHQRAJZYDRZVOC-JOCHJYFZSA-N 390.476 4.218 30 1 GIEF CC(=O)S[C@@H]1CC(=O)C=C2CC[C@@H]3[C@@H]4CCC(=O)O[C@@]4(C)CC[C@@H]3[C@]21C 17147098 LKDYVUDIVKQQJE-SBPVMYIFSA-N 376.518 4.072 30 1 GIEF C=CCCCCCCCCCO[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1 31871052 WJFWWTCVEIIYIF-ACRUOGEOSA-N 382.497 4.086 30 1 GIEF COC(=O)CCC/C=C(\c1cccc(C#N)c1)c1cc(C)c2oc(=O)n(C)c2c1 36476092 LRYXYDQZMOLKGO-DJKKODMXSA-N 390.439 4.087 30 1 GIEF COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](C)C2)[C@H]1c1cc(Cl)ccc1Cl 40953912 CTQSNPKKMKOJOO-XLFHBGCDSA-N 380.271 4.380 30 1 GIEF O=C1CCCC2=C1[C@H](c1cccc(F)c1)N=C(Nc1nc3ccccc3o1)N2 66114511 ORSZHPCKHKEJEW-IBGZPJMESA-N 376.391 4.086 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@@H]2[C@@H]3CC=C4N(O)C(=O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 169370081 HHROUKGGPXNOOL-KKLUNTIZSA-N 388.552 4.219 30 1 GIEF CC(=O)O[C@H]1/C=C(/C)[C@H](OC(C)=O)C/C=C(/C)CC[C@@H]2[C@@H](/C=C/C1=O)C2(C)C 195489918 VRGIDOAPYHTMND-KVCPTORLSA-N 388.504 4.324 30 1 GIEF C/C=C/C1=CC2=C[C@@H]3[C@@H](C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 238746404 ORJQJZWWJUNMQV-ODTNPMSZSA-N 384.472 4.347 30 1 GIEF C=CCO[C@@H]1C[C@@]23CCN(CC4CC4)[C@@H](Cc4ccc(OC)cc42)[C@@H]3[C@H]2C[C@@H]12 473240684 DWWVNUGFQAVYBZ-DWNQPYOZSA-N 379.544 4.201 30 1 GIEF N#Cc1ccccc1SCc1nc2cccc(I)c2[nH]1 586964835 MBCQWYXTMQSUNB-UHFFFAOYSA-N 391.237 4.331 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1ccc(Oc4ccc(C#N)cc4)nc1)[C@@H](C2)C3=O 587435117 CUBOUVQKAVFJPZ-FDDCHVKYSA-N 384.391 4.243 30 1 GIEF C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)[C@@H](C)[C@H](O)c4ccccc4)[C@H]3C[C@@H]12 27430560 RNTVEMBMXUXGLJ-YZMCDTNESA-N 397.559 4.355 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@@H](CO)N1C(=O)NC1CCCCC1 95867909 PERLLDRHQFTPLU-ZLNRFVROSA-N 389.499 4.048 30 1 GIEF CCc1csc(N2[C@H](C#N)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2CO)n1 95898012 BSLWMNUZKTYKPD-NJYVYQBISA-N 393.487 4.368 30 1 GIEF Cc1nnc2c(C#N)c(-c3cccn3C)cc(-c3ccc(Br)cc3)n12 103203272 YHWXQJBMDPOAMF-UHFFFAOYSA-N 392.260 4.344 30 1 GIEF CCc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N 473198556 NEPMNJPNOJZGGK-UHFFFAOYSA-N 397.431 4.248 30 1 GIEF Cc1[nH]nc2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12 587895557 HUQZNUHNIDLTBW-UHFFFAOYSA-N 390.245 4.028 30 1 GIEF C=C1C[C@H](OC(=O)C=C(C)C)[C@H]2[C@@](O)(C(C)C)CC[C@]2(C)[C@H]2OC(C)(C)O[C@@H]12 2356416989 MQINPODEJJHMGZ-UJZCHPACSA-N 392.536 4.148 30 1 GIEF C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@H]2CC(=O)C(C)=C2C[C@@H]1C(C)(C)OC(C)=O 17257978 IQWVFAXBJQKUDH-ZGTBRBECSA-N 376.493 4.158 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(NS(=O)(=O)c2cccc(F)c2)cc1 137861976 YOVUQPCRRNABSD-AWNIVKPZSA-N 397.427 4.228 30 1 GIEF CN1CCC[C@H]1CCN1CCCCc2cc(/N=C(\N)c3cccs3)ccc21 140631218 SCXDPWFTCCNXNE-IBGZPJMESA-N 382.577 4.412 30 1 GIEF CC(C)[C@@H](c1nc2cc(Cl)nc(C#N)c2[nH]1)N(C)C(=O)OCc1ccccc1 587197268 CAVZHHZREFDKOL-SFHVURJKSA-N 397.866 4.449 30 1 GIEF COc1cc2c3c(c1)O[C@](c1ccc(F)cc1)(c1ccc(C#N)cc1)[C@@H](C2)C3=O 587426221 AYZIGEJQHPXBTJ-RDPSFJRHSA-N 385.394 4.397 30 1 GIEF COc1cccc([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1 587567486 CXVCPUUTIPHJFM-REWPJTCUSA-N 387.391 4.172 30 1 GIEF C[C@H](N=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1O 587882955 PEDXCGFUNFBIAK-LBPRGKRZSA-N 391.254 4.237 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2ccc(Cl)cc12 587890370 CZQMMRIWUQQSPL-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF COc1ccc(Cl)cc1C#Cc1csc(C(=O)c2ccncc2)c1C(=O)O 587919188 UMNCSSQVLKPIOI-UHFFFAOYSA-N 397.839 4.134 30 1 GIEF CC[C@H](C)C[C@H](C=CC[C@H](C)CCC(=O)C1=C(O)C[C@@H](C)OC1=O)C(=O)O 2356566454 HPXFIIBNZHDRNG-JONQDZQNSA-N 380.481 4.203 30 1 GIEF COc1cc(OC)c(C2CCN(C)CC2)c(O)c1C(=O)/C=C/c1ccc(C)cc1 28871184 RQQQNPGUVBHZRD-MDZDMXLPSA-N 395.499 4.423 30 1 GIEF O=C(/C=C/c1cccc(OC[C@H](O)CNC2CCCCC2)c1)c1ccccc1 28891113 GZVSFGZRKSKCFC-JXVRESAISA-N 379.500 4.245 30 1 GIEF CC(C)c1ccc([C@@H](SC[C@H](NC(=O)[C@H](C)CS)C(=O)O)C(C)C)cc1 40394100 RQPDCTYLGWGIDC-JLSDUUJJSA-N 397.606 4.376 30 1 GIEF CC(=O)Oc1c2c(c(OC(C)=O)c3ccccc13)[C@@]1(C)C[C@]2(C)[C@]2(C)O[C@@]21C 49034705 NFQZOLBMOGKBKR-MESAYYPLSA-N 380.440 4.171 30 1 GIEF CCCC#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)C1CCCCC1)[C@@H](CO)N2 95667146 MBICSEJLXKXMEB-PMOQBDJRSA-N 380.532 4.095 30 1 GIEF CC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)OCCCO1 138483892 VAJNHEUOIQZVIF-UHFFFAOYSA-N 392.459 4.101 30 1 GIEF Cc1ccc2[nH]c(=O)c([C@H]3c4ccc5cccnc5c4OC(=N)[C@@H]3C#N)cc2c1 169687549 QIXXMMAMSGDZPL-IEBWSBKVSA-N 380.407 4.026 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Br)cc1F)O2 587380722 CAJIEHXKBNTXEQ-GOSISDBHSA-N 389.224 4.253 30 1 GIEF C[C@H](C(=O)N(C)C)N(Cc1ccccc1Cl)c1ccc(C#N)c(Cl)c1 42966325 VESPGKBHEWMFHD-CYBMUJFWSA-N 376.287 4.348 30 1 GIEF N#Cc1cccc(Nc2nccc(NC[C@H](O)c3ccccc3C(F)(F)F)n2)c1 45168563 IGQNYMBLBRJVEY-KRWDZBQOSA-N 399.376 4.256 30 1 GIEF N#Cc1ccc(-c2nc(NC3CCCC3)ncc2C(=O)NCc2ccccc2)cc1 82219449 OROFYXPUXUJJQG-UHFFFAOYSA-N 397.482 4.300 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cccc(OC)c12 101150978 DSJMBQKCHHBWBF-ODLFYWEKSA-N 397.402 4.025 30 1 GIEF CC1=NC2=C(C(=O)CC(C)(C)C2)[C@H](c2ccccn2)/C1=C(/O)OCCOC(C)C 103998121 ZLGFUXJTTFMEDP-DQVIVYRFSA-N 398.503 4.494 30 1 GIEF CCc1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1 587088867 DGMUALCFAACGFZ-UHFFFAOYSA-N 390.230 4.208 30 1 GIEF COc1cc2c3c(c1)O[C@](C)([C@@H](C#N)c1ccc(Br)cc1)[C@@H](C2)C3=O 587418477 QVLZEGBKINPRRI-FTRWYGJKSA-N 398.256 4.271 30 1 GIEF Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1C#N 587893417 SAJQUTWWWGKQDQ-UHFFFAOYSA-N 375.230 4.023 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc([C@H](OC(=O)C(C)C)C(=O)O)cc1 587905859 LCZTZYYCSUDGRB-IBGZPJMESA-N 386.831 4.073 30 1 GIEF N#Cc1ccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCOCC2)cc1 1857774192 XHRMKBCMEMKUTH-UHFFFAOYSA-N 394.478 4.372 30 1 GIEF COc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1 5929257 SYNCDIBSAVOXLW-UHFFFAOYSA-N 386.242 4.393 30 1 GIEF Cc1ccc(NC(=O)CSc2nc(O)c(C#N)c(C3CCCCC3)n2)cc1 84669076 KMTFAGZWMCRHRP-UHFFFAOYSA-N 382.489 4.141 30 1 GIEF C=CCO/C(O)=C1/C(C)=Nc2nc(O)nc(O)c2[C@@H]1c1ccc(C(C)C)cc1 100703098 BMYPUZMIWOKARJ-RUAUKMDKSA-N 381.432 4.221 30 1 GIEF N#Cc1ccc([C@@H]2NC(=O)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)CC3)cc1 212167320 IOAQHJLFLCALPO-IBGZPJMESA-N 397.356 4.465 30 1 GIEF N#Cc1cc(Cl)c2[nH]c(C[C@@H]3Sc4ccc(Cl)cc4NC3=O)nc2c1 587043202 QQZWJNHALXBALX-AWEZNQCLSA-N 389.267 4.397 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)o1 587890833 WLLHBERKLBOJAF-UHFFFAOYSA-N 387.060 4.059 30 1 GIEF COC(=O)C1=CCC[C@]2(C)O[C@@H]2CCC(C(=O)OC)=CC=C(C(C)C)CC1 2356522670 OQZOTIXASJTXOV-KNQAVFIVSA-N 376.493 4.279 30 1 GIEF CCCCC1=CC2=CC(=O)[C@](C)(OC(=O)CC)C(=O)C2=CN1C1CCCCC1 13817031 QWCMRRWCIKHTIN-QHCPKHFHSA-N 385.504 4.383 30 3 GIEF 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\O[C@@H]3CCNC3)C[C@H]12 49803502 FYEMUKXNOWZVNL-YTFIHYEWSA-N 396.575 4.192 30 1 GIEF C=CCn1c(C)c(C)c2cc(C(=O)NC3CC3)nc(OCc3ccc(F)cc3)c21 58591367 QYSSTTOTWAJRQS-UHFFFAOYSA-N 393.462 4.449 30 1 GIEF O=C(Nc1cccc([N+](=O)[O-])c1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F 68573592 CTHXBZXIKVURGV-UHFFFAOYSA-N 399.169 4.142 30 1 GIEF biogenic N#Cc1cccnc1NCc1cccc(-c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)c1 587231116 SEILUJPPHZBHGP-UHFFFAOYSA-N 388.362 4.156 30 1 GIEF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1cc(C#N)cc(Cl)n1 587861968 YSPWSDWPHPKRNF-UHFFFAOYSA-N 378.741 4.487 30 1 GIEF CCCCCCCCCCC[C@H](CC1=C[C@@H](O)C=C(OC)[C@H]1O)OC(C)=O 1857553570 OZUWPSXZAKBEHP-SJBKTWHCSA-N 382.541 4.421 30 1 GIEF CCCCCCOc1cccc(O)c1-c1cc(C2CCNCC2)c(C#N)c(N)n1 28347051 IGKSIVDRVWOWDS-UHFFFAOYSA-N 394.519 4.334 30 1 GIEF C=C(C)[C@@H]1CC[C@](C)(O)[C@H]2Oc3cc(CCCCC)c(C(=O)OC)c(O)c3[C@H]21 238765326 ZXRJRQBOVPOZJL-BCTIBOENSA-N 388.504 4.493 30 1 GIEF Oc1ccccc1/C=N/c1nnc(SCc2nnc(-c3ccccc3)o2)s1 299824748 LTIZOMYPQZXJQC-VXLYETTFSA-N 395.469 4.337 30 1 GIEF N#Cc1nc(Cl)cc2nc([C@@H](NC(=O)c3ccccc3)c3ccccc3)[nH]c12 587221959 XADPQFYUWYUCMB-SFHVURJKSA-N 387.830 4.002 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nscc2c1 587898351 GPVFPACMQQIXOB-UHFFFAOYSA-N 375.280 4.314 30 1 GIEF C=CCn1c(C)cc([C@@]2(CC#N)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962636014 VNLJKTOLKPXAAO-GYCJOSAFSA-N 393.531 4.342 30 1 GIEF NC(=S)N/N=C(/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cccs1 29049327 LJSGOJMCGFKQHB-JJFYIABZSA-N 397.369 4.371 30 1 GIEF Cc1cc(C[C@H](CCCCNCc2ccc(Cl)cc2)C(=O)NO)ccc1F 71330022 XVGLJDLJQKFULQ-SFHVURJKSA-N 392.902 4.412 30 1 GIEF C=C1[C@@H](NC)CC[C@@]2(C)[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H]([C@@H](C)NC)[C@H](O)C[C@]12C 257526272 QULCKGMWHKWYOC-NLWBTRCZSA-N 388.640 4.368 30 1 GIEF CC(=O)O[C@@H]1C[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]2(C)C(=O)C=C[C@@H]12 299863747 PVKPXFJHPNYMGT-NRAQGITCSA-N 388.548 4.303 30 1 GIEF Cc1cc([C@@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F 587712991 AXJKCVIITVSOKC-ADLMAVQZSA-N 380.232 4.012 30 1 GIEF COc1cc(C#N)ccc1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21 587735386 WDPUKCIOLORGTK-NSPYISDASA-N 389.268 4.266 30 1 GIEF O=C(C=Cc1c[nH]c2ccccc12)C=C1Nc2ccccc2C(=O)N2CCC[C@@H]12 2356531911 NYQWWRQVZXCLIH-QHCPKHFHSA-N 383.451 4.364 30 1 GIEF CC[C@@H](C)C=C(C)C=CC=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn(O)c1=O 2356631705 LJUJZTYMRBJWDZ-OAHLLOKOSA-N 395.455 4.451 30 1 GIEF CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C#N)c1 7807722 UAAVHVCHWGLFDD-QHCPKHFHSA-N 385.467 4.033 30 1 GIEF biogenic COc1ccc(/N=C2/C(Nc3ccc(OC)cc3)=CC(=O)c3ncccc32)cc1 27638733 UHUTYEDUPUFLJZ-XTCLZLMSSA-N 385.423 4.412 30 1 GIEF CCCC(=O)Nc1nc(-c2ccccc2)nc(-c2ccc3c(c2)OCO3)c1C#N 29064270 XWFJYPVCZCHXDN-UHFFFAOYSA-N 386.411 4.150 30 1 GIEF C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1 40429012 WYSJIUWQRQINSN-AWNIVKPZSA-N 399.288 4.496 30 1 GIEF CC[C@]1(Cc2ccccc2)OS(=O)(=O)C=C1OCc1ccccc1Cl 40861079 KLENPAVUVDYVHE-LJQANCHMSA-N 378.877 4.450 30 1 GIEF CCCCCCCCCCCCCC[C@@H](OC(C)=O)[C@@]1(O)C(=O)C=C[C@@H]1O 95909278 BZLYHECXGCSJJM-NNWRFLSQSA-N 382.541 4.240 30 1 GIEF biogenic,in-vitro Cc1cn(-c2cc(F)c(C#N)c(N[C@@H]3CCOC3)c2)c2c1C(=O)CC(C)(C)C2 139921805 SGKXOBPDJZVREH-CQSZACIVSA-N 381.451 4.152 30 1 GIEF C=CC[C@@H]1C=C[C@@H](O/N=C\[C@H](C)[C@@H](OCc2ccccc2)C(C)C)[C@@H](CO)O1 195498856 AJOILXIULYOGMB-ZFKIQQGISA-N 387.520 4.127 30 1 GIEF N#Cc1cc(Br)c2nc(-c3ccc(F)c(Br)n3)[nH]c2c1 587155731 QEJYOBOXOVTGCY-UHFFFAOYSA-N 396.017 4.161 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@H](C=O)c2ccc(F)cc2)N1 587733369 LHUZLBFNDVYYTP-FWVNDXEPSA-N 380.232 4.285 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cn2c(Br)cnc2cc1C 587911970 AFZFRSOYKHIDQK-UHFFFAOYSA-N 375.653 4.467 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(I)cc1OC 587917316 HBQFECILPLZEIA-UHFFFAOYSA-N 398.627 4.362 30 1 GIEF COc1cc(=O)c(CCC[C@]2(C)O[C@H]2C(C)=Cc2ccc([N+](=O)[O-])cc2)c(C)o1 2356871697 LMAVOYQMKQSSDQ-VXKWHMMOSA-N 399.443 4.449 30 1 GIEF CCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 103521028 VTFOUOONZJJAJF-SBOLGIJOSA-N 397.471 4.481 30 1 GIEF Cc1ccsc1[C@@H]1N=C(Nc2nc3ccccc3o2)NC2=C1C(=O)CCC2 139364347 ONNJILHUFHKAKO-QGZVFWFLSA-N 378.457 4.317 30 1 GIEF CC1(C)[C@@H]2CC[C@]1(C)[C@@H](/N=C(\N)Nc1ccccc1I)C2 169296533 IHGPGLBRYYVGAG-HYSWKAIVSA-N 397.304 4.233 30 1 GIEF C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@]4(C)CC(=O)c5cc(C)cc(N)c5O4)[C@@H]3C[C@H]12 587408014 KLKOHCSSIMBKGR-MRBJHVFOSA-N 395.499 4.225 30 1 GIEF Cc1cc(N)c2c(c1)C(=O)C[C@](CC#N)(c1ccc(Br)s1)O2 587408832 DMWAVBBTCYSHED-MRXNPFEDSA-N 377.263 4.176 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=CC(=O)C(C(C)(C)C)=C2)N1 587819172 HAXNFJYFABOQNA-JEOXALJRSA-N 378.285 4.429 30 1 GIEF C[C@@]1(c2ccc(N)c(C#N)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21 962646640 UXQSBVZDTILLNF-JYFHCDHNSA-N 394.522 4.151 30 1 GIEF CC(C)NC(=O)c1ccc(-c2cnc(N(C)C)c(-c3ccc(C#N)cc3)c2)cc1 1857564803 QDVWKIWDKJSFEW-UHFFFAOYSA-N 384.483 4.491 30 1 GIEF C[C@@H](C[C@@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356379346 QMLUDLJUOLTINT-QXCFZYTPSA-N 386.532 4.382 30 1 GIEF C=C(CCCC(C)=O)[C@H]1[C@@H](OC(C)=O)O[C@H]2OC(=O)C[C@H]1C2=CCC=C(C)C 2356794800 ICVQAEATHLDGPT-PDGJWGCVSA-N 390.476 4.009 30 1 GIEF Cc1ccccc1S(=O)(=O)Nc1cc(-c2ccc(C#N)cc2)sc1C(=O)O 16051916 RYXAHMSZLLIPRO-UHFFFAOYSA-N 398.465 4.094 30 1 GIEF in-vivo C/C=C/C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)[C@@H](O)C2=CO1 198586119 QJDKAFMLUWHXPD-BQWZEFPDSA-N 384.472 4.203 30 1 GIEF COc1cc(C=NNc2cc(C)nc3c(OC)cccc23)cc(OC)c1OC 299809253 KMRHUZUPFOZHJB-UHFFFAOYSA-N 381.432 4.024 30 1 GIEF COc1cc2c3c(c1)O[C@H](c1cccc(-c4cccc(C#N)c4)c1O)[C@@H](C2)C3=O 587430506 UWTVOZGDDZTDCJ-YADARESESA-N 383.403 4.428 30 1 GIEF N#Cc1nc(Cl)cc2nc(-c3cc(OCc4ccccc4)ccc3O)[nH]c12 587781684 BRAWTTHFSMMQAC-UHFFFAOYSA-N 376.803 4.435 30 1 GIEF N#Cc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587878487 HJNKQEZTIVIXRA-UHFFFAOYSA-N 377.658 4.229 30 1 GIEF N#Cc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F 587893444 UDABFFDXWHQOOJ-UHFFFAOYSA-N 395.648 4.368 30 1 GIEF CC=Cc1cc2c(cn1)C(=O)[C@]1(C)OC(=O)[C@@H](C(=O)CCCCCCC)[C@@H]1C2 2356378568 OYPJBWUSPIIITL-JXHRLWIKSA-N 383.488 4.331 30 1 GIEF C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5nc6nccn6cc5C[C@]4(C)[C@H]3CC[C@@]21C 27204748 FNCHMGDHRYLUEU-SXIJULDISA-N 389.543 4.051 30 1 GIEF CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccccc1C#N 29485787 BUAKMYMIHGCLEQ-GOSISDBHSA-N 393.541 4.480 30 1 GIEF CCCCCCCCCCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1 43411895 AUYJFLKMCNGWJD-IZLCOFNUSA-N 378.509 4.116 30 1 GIEF Cc1nc(Nc2cc(C(F)(F)F)c(C#N)cc2Cl)c(=O)n([C@@H](C)C2CC2)n1 49035584 QIBZDNWMJUFTCC-QMMMGPOBSA-N 397.788 4.205 30 1 GIEF CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC 84596781 IYLAGDPJYVISHL-QGZVFWFLSA-N 396.461 4.355 30 1 GIEF CCCC(CCC)C1=C(Br)c2nc3ccccn3c2C(=O)C1=O 103275981 CHQFOEBBWBCMAV-UHFFFAOYSA-N 375.266 4.422 30 1 GIEF C=C(C)[C@@H]1CC/C(C)=C/C[C@H](OC(=O)/C(C)=C/C)[C@@]2(C)O[C@@H]2[C@@H]1OC(C)=O 238757351 VCQMVWPSHFEPKF-IXIVIRMFSA-N 376.493 4.276 30 1 GIEF C=C(C(=O)OCC)[C@H](OCCC(=O)OCC)c1ccc(Cl)cc1Cl 299838794 RCGRJYGMUYWMDS-INIZCTEOSA-N 375.248 4.124 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(F)c(C#N)c2)N1 587718212 MVLQFUKLRUKIFM-MLCYQJTMSA-N 377.232 4.397 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(F)ccc(C#N)c2F)N1 587723174 WJMDQMBPHVNNRY-RBHXEPJQSA-N 381.195 4.362 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCC[C@@H]3O[C@@H](CC#N)C[C@@H]32)N1 587729991 DYOABMDPHMHOBK-ZQVYDFGMSA-N 393.300 4.189 30 1 GIEF COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C#N 587733627 PCAQRSXIMCSBLC-MGNBDDOMSA-N 375.241 4.092 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(CSc2n[nH]c(=N)s2)c1 587920336 DNDHHWOUQZHSTO-UHFFFAOYSA-N 387.917 4.305 30 1 GIEF CC(=O)N1c2ccccc2[C@@H]2[C@@H](C[C@@H]3O[C@@H]32)[C@H]1c1cccc(Br)c1 1857647298 OQTOJARIJZVUOM-JUSBFGHESA-N 384.273 4.428 30 1 GIEF C=C1CCC=C(C)CC[C@H](C(=CC=CC(C)(C)O)COC(C)=O)[C@@H]1C(=O)OC 2356475790 QAAVINGBTKKGMU-NHCUHLMSSA-N 390.520 4.285 30 1 GIEF CCN=C1C[C@H]2C(=Nc3cc(NCC)c(NCC)cc3N2CC)C=C1NCC 2356872525 YZTFZLRSSYMFSH-QFIPXVFZSA-N 382.556 4.189 30 1 GIEF C=C(C)[C@@H]1CC=C(CN2CCC(N3CCC(C(=O)N4CCCC4)CC3)CC2)CC1 12439861 GMQBGSKUGGMPAM-JOCHJYFZSA-N 399.623 4.088 30 3 GIEF CCO/C(=N\c1ccc(C#N)c(C(F)(F)F)c1)[C@@]1(C)CC(C(F)(F)F)=NN1 28710522 OPGJBAYTGJPDGI-GKBXUSSOSA-N 392.303 4.314 30 1 GIEF CCc1csc(N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C#N)n1 95898015 BSLWMNUZKTYKPD-HBMCJLEFSA-N 393.487 4.368 30 1 GIEF C=CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1ccc(OC)cc1 96924048 APFQMCKMYMGWEZ-NKFKGCMQSA-N 380.473 4.110 30 1 GIEF CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)C1=Cc2ccc(C)cc2C1 103206325 HCQGIZHMWWLQFS-KIGCCDCASA-N 392.455 4.051 30 1 GIEF C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)NC)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13 119076947 BSNZFQANPMIOIU-JMFGGDARSA-N 386.624 4.122 30 1 GIEF N#Cc1ccc(-c2nccnc2C2CN(c3ccc4ccccc4n3)C2)cc1F 140140191 IBEYASHWZVYIDO-UHFFFAOYSA-N 381.414 4.306 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccccc2F)N1 587729018 UOAOCJAISCQRNE-ZMZPIMSZSA-N 377.232 4.419 30 1 GIEF N#CCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(-c2ccccc2)cc1 4049593 XJBXJVYUXGFJJJ-ISKFKSNPSA-N 395.462 4.475 30 1 GIEF O=C1N=C(N/N=C\c2cccs2)S[C@@H]1Cc1ccc(Cl)c(Cl)c1 13137017 NOIBOMFSKISZPU-KURMNSRBSA-N 384.313 4.219 30 1 GIEF C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNCc3ccc4occc4c3)[C@@H]2CC1 40414222 NVIYWVWPGLFIDI-LQAOCHJVSA-N 395.499 4.358 30 1 GIEF Cc1cc(Oc2nc(C)ccc2/C(=N/O)N2CC[C@@H](N(C)C)C2)cc(C(C)C)c1 72181686 GEKFXFJAKZLVJG-IPQBESIJSA-N 396.535 4.386 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccccc1-c1cnc(CCC(=O)O)o1 587902660 KMIJICDIELNZSG-UHFFFAOYSA-N 381.815 4.421 30 1 GIEF C=CC(=C)CC[C@@]1(C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC)O[C@@H](OC(C)=O)[C@]32CC[C@H]1C 653780777 NRBVDYKWRJBOJW-YEMUDNHFSA-N 390.520 4.131 30 1 GIEF C=CCOc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc1Cl 963236930 SUUCNUMCOVYMIB-PZJWPPBQSA-N 394.858 4.141 30 1 GIEF COc1cc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc(OC)c1O 84739050 YMUMPJDPYYXGAM-FNORWQNLSA-N 382.412 4.195 30 1 GIEF O=C(/C=C1\NC[C@H]2c3ccccc3CCN2C1=O)c1ccc(-c2ccccc2)cc1 96934343 GKAHPJAXCJQKNJ-ZBDCHNAPSA-N 394.474 4.149 30 1 GIEF O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)C1=C(O)c3ccccc3C1=N2 104001706 LDCMMXOYZHCGSF-GOSISDBHSA-N 388.379 4.177 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCCc3ccncc3)cc2)cc1 113411578 XAXRMJWTQHZKED-FQEVSTJZSA-N 398.506 4.170 30 1 GIEF C#CCCCO[C@@H]1CC[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587356392 QHIHUJQLAGYPFP-XPNTWCBSSA-N 380.415 4.221 30 1 GIEF C#CCNC(=O)Nc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1 587511188 JFERPMWWZYKLOC-XMMPIXPASA-N 388.467 4.201 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ccc(O)cc1I 587917641 OOSGYPIUYMYERP-UHFFFAOYSA-N 384.600 4.059 30 1 GIEF CC(C)(C)c1ccc(C/N=C(\S)Nc2ccc(NS(C)(=O)=O)cc2)cc1 28468929 DQNKXUBAOWGSIA-UHFFFAOYSA-N 391.562 4.254 30 1 GIEF N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)Nc2ccccn2)cc1 107208434 OBBAOFLCVAERAL-UHFFFAOYSA-N 385.832 4.200 30 1 GIEF CC1(C)CC(NC(=O)c2ccc(Oc3ccccc3C#N)cc2)CC(C)(C)N1 145866179 ZGIDABQVFYHDRX-UHFFFAOYSA-N 377.488 4.390 30 1 GIEF COC1=C(OC)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2C1=O 587521772 CHQQDCRSVWNLDC-XMMPIXPASA-N 390.435 4.127 30 1 GIEF N#CC[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587573770 XJDZDDTVHDHGQD-SIKLNZKXSA-N 375.355 4.302 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)c(F)c(Cl)c1 587894580 PTVADQTUAFMLRN-UHFFFAOYSA-N 386.637 4.202 30 1 GIEF C/C(COc1ccccc1)=N\N[C@@H]1S[C@@H](C(C)C)C(=O)N1c1ccccc1 1857620174 CQXXSUOIWVGPIZ-INFCHFPZSA-N 383.517 4.119 30 1 GIEF C=C1CC[C@@H]2[C@](C)(COC(C)=O)C(=O)CC[C@]2(C)[C@H]1CCC(C)=CC(=O)OC 2356755665 GHTSZUCBRNXYEQ-LBVMUVSTSA-N 390.520 4.407 30 1 GIEF C[C@@H]1C(=NO)[C@H](C)[C@H](c2ccc(N(C)C)cc2)N[C@@H]1c1ccc(N(C)C)cc1 13150404 WJGIEDHMNLLFDO-UPQFZMOLSA-N 380.536 4.307 30 3 GIEF N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cccc(F)c4)CC3)C2)cc1 3956093 SVRWWHGOBYKJOC-UHFFFAOYSA-N 391.490 4.216 30 1 GIEF CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC 36178321 AXAGGQQXMQHIFF-UHFFFAOYSA-N 387.457 4.092 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=C/C(=C/CCC)OC1=O 40563897 KVBBPCNOYXBXDZ-GIMZINDFSA-N 386.532 4.452 30 1 GIEF CNC(=O)/C(=N/OC)c1ccccc1Oc1ccc(OCc2ccccc2)cc1 103192958 OSCMXVUHDLQXGL-YYDJUVGSSA-N 390.439 4.154 30 1 GIEF O=C(O)c1cc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2cc1F 586910527 QLWWZIHMHPVMPD-FQEVSTJZSA-N 388.439 4.050 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)cc(Br)c1OC 587899605 GKPIZHSBYRMIJW-UHFFFAOYSA-N 395.636 4.218 30 1 GIEF CCOc1c(C#Cc2cc(Cl)ccc2OC)cc(/C=C\C(=O)O)cc1OC 587900417 PAMNGIIDZUASIH-YHYXMXQVSA-N 386.831 4.254 30 1 GIEF Cc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1 1857754901 WGSFESORDBSYKY-UHFFFAOYSA-N 384.435 4.348 30 1 GIEF O=C1C[C@H](c2ccccc2)c2c(O)cc(O)c(C(=O)C=Cc3ccccc3)c2O1 2356432317 XNMQCWKDPWDEMC-QGZVFWFLSA-N 386.403 4.435 30 1 GIEF N#Cc1ccc(Nc2nccc(/C(=N\O)c3ccc(Br)cc3)n2)cc1 49073061 GCDLDUXDSLUYPV-ULJHMMPZSA-N 394.232 4.081 30 1 GIEF COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1 49808411 SETJXTDZSDYIJJ-XYOKQWHBSA-N 396.439 4.437 30 1 GIEF biogenic,in-vitro O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1cc(O)ccc1Br 68197120 ZXKPVAYRRKNSRG-FCXRPNKRSA-N 387.229 4.115 30 1 GIEF C/C=C\C1=CC2=CC3=C(C(=O)CCCCCCC)C(=O)O[C@@]3(C)C(=O)C2=CO1 86053329 IIPVSGPTPPURBD-VWSVUFLESA-N 382.456 4.411 30 1 GIEF C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CN[C@H]3CCCc4ccccc43)[C@@H]2CC1 141169763 OTSLSFDVFOREOH-DLMVRSTCSA-N 395.543 4.489 30 1 GIEF Cc1c(COc2ccccc2)c2c(O)c(/N=C/CCN(C)C)cc(O)c2n1C 169693565 DZBBOQWVOYAKBE-FOKLQQMPSA-N 381.476 4.131 30 1 GIEF C[C@H](Cc1ccc(C#Cc2ccc(OC3CCCC3)nc2)cc1)NC(=O)C1CC1 169706171 AQVNTMKMCMUWJR-GOSISDBHSA-N 388.511 4.260 30 1 GIEF C=C1CC[C@@H]2[C@](C)(CC[C@@H](OC(C)=O)[C@]2(C)C(=O)OC)[C@H]1CC[C@H](C)CCO 238743766 DAKZDANVMKUEPB-NCUSBRRRSA-N 394.552 4.279 30 1 GIEF C[C@@]1(c2ccc(C#N)c(F)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587555347 GHQNWJLLCNXREG-KNQAVFIVSA-N 375.355 4.280 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=CC(=O)C=C2C(C)(C)C)N1 587824172 VAOZFGWEMWFEGF-WLRWDXFRSA-N 378.285 4.429 30 1 GIEF COc1ccc(Cl)cc1C#Cc1ncnc(C(F)(F)F)c1Br 587915652 YIUHJLIULUSWRB-UHFFFAOYSA-N 391.574 4.320 30 1 GIEF CC(=O)C=C[C@@H]1C(COC(C)=O)=C[C@H](OC(C)=O)[C@@H]2C(C)(C)CCC[C@@]12C 2356545587 VWSIRBHDCATCTC-DYQZNNLLSA-N 376.493 4.015 30 1 GIEF CCN(CC)C(=O)[C@H]1C2=C(C[C@@H](c3ccccc3)[C@H]1C(=O)O)CC(C)(C)CC2=O 4213241 FUXLDXFRSJXUQG-WMQCIHAUSA-N 397.515 4.045 30 1 GIEF in-man CC(=N)[C@H](C#N)C(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 8656277 XOFZDBBKJMAGPC-LBPRGKRZSA-N 396.950 4.324 30 1 GIEF N#C[C@@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)c1cccs1 82064877 JPLDIZNBBZSTEN-RBUKOAKNSA-N 395.528 4.198 30 1 GIEF CC1(C)[C@@H]2CC[C@]1(C)/C(=C(\Br)I)C(=O)C2 102955664 VAHZRVBELPSBEY-JKTSLLFOSA-N 383.067 4.443 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(Cl)C(=O)C=C2Cl)N1 587706352 PQJRYFHOTZDYSH-MLXNANBUSA-N 391.067 4.146 30 1 GIEF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCC[C@@H]3O[C@H](CC#N)C[C@H]32)N1 587735727 XLPWULHBARNPMI-PXPCEFLJSA-N 393.300 4.189 30 1 GIEF COC(=O)c1ccc(Br)cc1C#Cc1cc(Cl)ccc1OC 587900158 JRBBBKHYOWYMBD-UHFFFAOYSA-N 379.637 4.298 30 1 GIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(F)c(F)c1 1857760251 MSTPETYCFKDUBN-UHFFFAOYSA-N 397.421 4.366 30 1 GIEF C=CCC=Cc1cc2c(cc1O)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O 2356620917 IWBCQVBHUFYGAK-YADHBBJMSA-N 394.423 4.119 30 1 GIEF COc1cc(OC)c(OC)cc1/C=C/C(=O)c1ccc2c(c1O)C=CC(C)(C)O2 15257264 JNBKPNKHWDVXRA-SOFGYWHQSA-N 396.439 4.498 30 1 GIEF CO[C@@H]1C[C@H](O)C(O)=C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)C(=O)O)C1=O 96933282 SNQNGOWFRZYHQG-ZTRJIVFBSA-N 392.492 4.021 30 1 GIEF CN1C[C@H]2[C@H](CC[C@]3(C)[C@@H](C(=O)NC(C)(C)C)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 261095367 FFRHRLXRJVZSBS-XDBOJLPFSA-N 386.580 4.158 30 1 GIEF N#Cc1cccc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12 587167296 LTOGRAISCUEGMD-UHFFFAOYSA-N 398.444 4.103 30 1 GIEF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC3=C2C[C@@H](CC#N)O3)N1 587733591 OUZKFQLXEDCJQL-MJCKAROISA-N 391.284 4.458 30 1 GIEF CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 606573664 PSJMYDLEWUWIAN-RWEZQJHQSA-N 390.907 4.362 30 1 GIEF biogenic COC(=O)C=C(CC[C@@H]1C(=O)C=C[C@H]2C(C)(C)CCC[C@@]12C)COC(C)=O 2356448099 ORIDXAYUSMJEQA-LZNRXBQRSA-N 376.493 4.017 30 1 GIEF CCN(CC)C(=O)[C@H]1C2=C(C[C@@H](c3ccccc3)[C@@H]1C(=O)O)CC(C)(C)CC2=O 5561468 FUXLDXFRSJXUQG-YYWHXJBOSA-N 397.515 4.045 30 1 GIEF in-man O=C1Nc2c(ncn2Cc2ccccc2)[C@@H](C#CC2CC2)N1Cc1ccccc1 27650900 RPHUYLUIWJLRIP-OAQYLSRUSA-N 382.467 4.434 30 1 GIEF COc1ccccc1/C=C/C(=O)c1cc(C2CCN(C)CC2)c(OC)cc1OC 28871130 MFEGIYNPOXWPFI-MDZDMXLPSA-N 395.499 4.418 30 1 GIEF CCN(CC)C(=O)[C@@H]1CC[C@H]2[C@H]3CC=C4N(O)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 34801356 HHROUKGGPXNOOL-GYVWBGGDSA-N 388.552 4.219 30 1 GIEF N#Cc1ccc([C@H]2OC[C@H](C/C=C\CCC(=O)O)[C@H](c3cccnc3)O2)cc1 36242585 NXCNRQBBNYHOOQ-HMPVCBOTSA-N 378.428 4.167 30 1 GIEF Cc1cc(C)c[n+](CCC#Cc2ccc(C#CCC[n+]3cc(C)cc(C)c3)cc2)c1 45384653 HGXVWIWHXRNRSK-UHFFFAOYSA-N 394.562 4.379 30 1 GIEF N#Cc1ccc(-c2nc(N3CCCCC3)c3ncn(-c4ccc(F)cc4)c3n2)cc1 49785833 ZDYXMWFBIASXQP-UHFFFAOYSA-N 398.445 4.484 30 1 GIEF N#Cc1ccc(-n2c(=O)n(Cc3ccccn3)c3ccccc32)cc1C(F)(F)F 84617038 QOVBXGSIXUNAKM-UHFFFAOYSA-N 394.356 4.126 30 1 GIEF COc1ccc(/C=C/C(=O)CC(=O)/C=C/c2ccc3cc[nH]c3c2)c(OC)c1 146445068 MNDLUTPGUCHDRU-HNJDCKIISA-N 375.424 4.440 30 1 GIEF CC(=O)O[C@@H]1/C=C(\C)C[C@H](OC(=O)c2ccccc2)[C@@H]2[C@@H](CC2(C)C)[C@]2(CO2)C1 238733321 SQOGHDPATRJCFB-IYDOTONPSA-N 398.499 4.315 30 1 GIEF C=C1[C@@H]2CC[C@@H]3[C@@]45CCC[C@](C)(CN6CCO[C@@H]64)[C@H]5CC[C@]3(C2)[C@@H]1OC(C)=O 238757763 YHPDTHOCMSACJY-KVDKDOHESA-N 385.548 4.149 30 1 GIEF CCCc1c(O)ccc2c1O[C@H](c1ccc(C#Cc3cncnc3)cc1)CC2=O 587490916 PYBGFMMBFOQRTQ-QHCPKHFHSA-N 384.435 4.241 30 1 GIEF C[C@H](C#N)C[C@@]1(c2cccnc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587588269 SCUGYSYEEIGQHQ-NQKDMWHGSA-N 386.407 4.194 30 1 GIEF CSc1nc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1C#N 587847515 UICQIELBGJWDDK-FVMDXXJSSA-N 392.297 4.200 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)c2ccnc-2[nH]1 587890464 HXTBWKHVGZMDKZ-UHFFFAOYSA-N 392.673 4.185 30 1 GIEF COc1ccc(Cl)cc1C#Cc1c(O)c(C=O)cc(Br)c1OC 587901160 YXMLYRZCMSQMEL-UHFFFAOYSA-N 395.636 4.038 30 1 GIEF COc1cc(C=CC(O)=CC(=O)C=Cc2ccc(OC)c(OC)c2)ccc1O 2356368710 MXGYVBOZRLQICP-UHFFFAOYSA-N 382.412 4.156 30 1 GIEF C[C@H](C[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 2356379343 QMLUDLJUOLTINT-MSXPYSBISA-N 386.532 4.382 30 1 GIEF CC(=O)OC[C@H](C)C=CC(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C 2356461510 JIJBMACTNXVQDV-RJUQKDBQSA-N 388.504 4.325 30 1 GIEF COc1ccc(Oc2cc(/C(=N/O)NCc3cc(F)cc(F)c3)ccn2)cc1 72183415 GHWKBPYVNMCTIT-UHFFFAOYSA-N 385.370 4.086 30 1 GIEF N#C[C@@H]1[C@H](c2ccccc2-c2ccccc2)[C@H](CO)N1C(=O)NC1CCCCC1 95864477 PERLLDRHQFTPLU-VJBWXMMDSA-N 389.499 4.048 30 1 GIEF C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(N(C)C)c(C#N)c2)N1 587752708 FIONEHNXQLPLAI-JEOXALJRSA-N 388.284 4.149 30 1 GIEF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(C(F)(F)F)c(C#N)cc3[nH]2)cc1 587788017 YXBMXWLMVBAGKU-KBPBESRZSA-N 385.345 4.397 30 1 GIEF COCCCN1C(/C=C/c2ccc(O)cc2)=CC(=O)C[C@@H]1c1ccc(O)cc1 1772577500 JSVPPKQLCCTBEM-DHXBXMGCSA-N 379.456 4.048 30 1 GIEF C=C(C)[C@@H]1C[C@@]2(C)[C@H](C(=O)[C@@H]1OC(=O)C(C)=CC)[C@@H](OC(C)=O)CC[C@H]2C 2356426129 QGZZRVPGESJJMW-LBRIRVFISA-N 376.493 4.014 30 1 GIEF N#Cc1cc(F)ccc1/C=C/c1ccc(S(=O)(=O)c2ccccc2F)cn1 28889323 WKFCBROSCKHSNN-SOFGYWHQSA-N 382.391 4.235 30 1 GIEF Cc1cn2cc(C(F)(F)F)cc2c(C#Cc2cccc(-c3cnn(C)c3)c2)n1 29125534 QYUSFCARADWBKN-UHFFFAOYSA-N 380.373 4.462 30 1 GIEF CCOC(=C\C(=O)/C=C/c1ccc(O)c(OC)c1)/C=C/c1ccc(O)c(OC)c1 95872482 JSQNVIWLMHWKDL-LYINWTKYSA-N 396.439 4.331 30 1 GIEF CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(C)cc(C)c2)c2cccc(O)c12 102408893 WQXRCWJYOWWLIF-NHDPSOOVSA-N 393.439 4.200 30 1 GIEF CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3 587507846 SZXROGMYZSMIKQ-GBXCKJPGSA-N 389.451 4.140 30 1 GIEF COc1ccc([C@H](C=O)[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1 587808948 OXBGFSCSVWPMPK-WQFAYQGZSA-N 392.268 4.155 30 1 GIEF CCCCCCCCCCCCC/C=C/[C@@H](N)[C@@H](O)COP(=O)(O)O 1772582837 IWPMOKZTSRVKRD-MCXRAWCPSA-N 379.478 4.041 30 1 GIEF C=C[C@]1(C)CC=C2[C@H](CC[C@H]3C(C)(C)[C@H](OC(=O)C(=O)NO)CC[C@]23C)C1 2356387669 CXFLMGBDJGYAAS-MOTVZJEFSA-N 375.509 4.169 30 1 GIEF O=C1C2=C(c3ccccc31)[C@H](c1ccccc1Cl)N1C(=O)CCSC1=N2 5809410 RYSIDVORKGPAKT-SFHVURJKSA-N 380.856 4.324 30 1 GIEF CC[C@@H](C)OC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F 68575443 UJKLXHUBMDNJOB-INEUFUBQSA-N 386.157 4.363 30 1 GIEF biogenic C[C@H]1CC[C@@H](C)N1/C(=N\O)c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1 72185505 JATKCEUJYRAYHD-QYSOOLBMSA-N 383.345 4.439 30 1 GIEF COc1ncc(Cl)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880809 AKPRCNXLPJDDAG-UHFFFAOYSA-N 397.689 4.069 30 1 GIEF COc1ccc(Cl)cc1C#CCc1cc(C(=O)O)ccc1Br 587897962 BZGSTCALMPCMTP-UHFFFAOYSA-N 379.637 4.404 30 1 GIEF C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(C)=O)CC[C@H]1C)[C@H]2CC(=O)CC(C)C 2356355710 HUOCHTMOTHZYSC-UNFGLSRWSA-N 390.520 4.095 30 1 GIEF C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCC(=O)O)c(C)c1 40892035 MFGAWLBHRBQWRV-UHFFFAOYSA-N 387.501 4.252 30 1 GIEF C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC=O)=CC[C@]4(C)[C@H]3CC[C@@]21C)N(C)C 40975614 BRKREXSOPCTPTI-BLXLMBLLSA-N 386.580 4.014 30 1 GIEF biogenic,in-vitro CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(Cl)cc2c1=O 104006676 LORMYMCFPFFPBJ-KOXKPCSVSA-N 399.830 4.428 30 1 GIEF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c2[nH]ccc12 587888788 NUKPUNIRMJVSSY-UHFFFAOYSA-N 392.673 4.234 30 1 GIEF C[C@@H](C[C@H](O)C(=O)O)[C@@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 2356379344 QMLUDLJUOLTINT-OBVIRZLWSA-N 386.532 4.382 30 1 GIEF CCCCCCCCCC[C@@H]1C[C@H](C[C@H](COC(C)=O)OC(C)=O)C(=O)O1 2356479363 NGPDWZZUXGGLNN-VAMGGRTRSA-N 384.513 4.334 30 1 GIEF C=C1[C@H]2CC(=O)[C@H]([C@@H](C)OC(C)=O)[C@@H]2[C@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC 13337095 CFUPNMDNSQIWBB-KKJCLWFCSA-N 390.520 4.260 30 1 GIEF in-man N#C[C@H]1[C@H](c2ccccc2C2=CCCCC2)[C@@H](CO)N1C(=O)NC1CCCCC1 95866906 JUQJYDYSSKEAPO-ZRBLBEILSA-N 393.531 4.339 30 1 GIEF COc1ccc(/C=C/C(=O)C2=C(O)N(C)[C@]3(C)C[C@H]2c2ccccc2O3)cc1 100453989 GORKTOLRTJOLIC-FJRXGCEOSA-N 377.440 4.275 30 1 GIEF C=C1CC(c2nc(-c3ccc(F)c(NC(=O)c4cnc5ccccn45)c3)no2)C1 217877636 STTCYAFMCPPVTG-UHFFFAOYSA-N 389.390 4.209 30 1 GIEF CCCCCCCCCCCCC(=O)[C@@]1(O)[C@@H](OC(C)=O)C=C[C@H]1OC(C)=O 238756965 PMRNSRSBCILCAS-ZBYYUNFXSA-N 396.524 4.031 30 1 GIEF Fc1c(F)c(F)c(/C=C/c2nc3cnc(C(F)(F)F)[nH]c-3n2)c(F)c1F 587134590 NLNYAVDJPUHEQY-OWOJBTEDSA-N 380.198 4.189 30 1 GIEF Cc1ccc(S(=O)(=O)OC[C@H]2CCc3nc4cccc5c4c(c3C2)CC5)cc1 587217060 SZCFBHKDFSIHLY-INIZCTEOSA-N 393.508 4.152 30 1 GIEF COc1ccc(Cl)cc1C#Cc1cccc(Br)c1CC(=O)O 587899283 ADZFECLONVZEGG-UHFFFAOYSA-N 379.637 4.138 30 1 GIEF C=CC(C)(C)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587954875 HBOXHKUWYSGBFH-UHFFFAOYSA-N 375.881 4.481 30 1 GIEF CCOC(=O)c1sc(NCc2cnc[nH]2)c(C#N)c1-c1ccc(Cl)cc1 653713020 LGLGAXJVHFTVBI-UHFFFAOYSA-N 386.864 4.452 30 1 GIEF COc1ccccc1[C@@]1(CCCC#N)NCCc2cc3cccc(OC)c3nc21 963040424 WUOLEXMPDBNLJB-XMMPIXPASA-N 387.483 4.335 30 1 GIEF COc1cc2c(cc1OC)C(=O)/C(=C/[C@H]1CCCN(Cc3ccccc3)C1)C2 1772656576 JTWMJAQZMMQEBY-JLWFYQMASA-N 377.484 4.281 30 1 GIEF CCC=C(C)C[C@H](C)C[C@@H](C)C(O)=C1C(=O)N[C@H](Cc2ccc(O)cc2)C1=O 2356437850 KGVANRZKBPUYPV-FRQCXROJSA-N 385.504 4.223 30 1 GIEF C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CC(=O)OC(CO)CO 2356644167 VEDMLVJKGIUJRR-VGSGFSFPSA-N 378.553 4.408 30 1 GIEF O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)[C@H]1OCC1CC1 6567424 ZVQQKYKBCTUSBY-FUHWJXTLSA-N 383.797 4.301 30 1 GIEF C[C@H](CS)C(=O)N1[C@@H](SCc2ccc(C(C)(C)C)cc2)CC[C@H]1C(=O)O 40980071 YPYMWLSMAWHLNN-COXVUDFISA-N 395.590 4.185 30 1 GIEF O=C(NCCCC/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1O 45365362 JXFWBPOVTVBWMM-SRZZPIQSSA-N 381.259 4.034 30 1 GIEF Cc1[nH]nc2c1[C@H](c1ccc(Br)cn1)C1=C(CC(C)(C)CC1=O)N2 95872415 YVAIERSDHKNTBM-INIZCTEOSA-N 387.281 4.076 30 1 GIEF O=C(/C=C1\NC[C@@H]2c3ccccc3CCN2C1=O)c1ccc(-c2ccccc2)cc1 96934344 GKAHPJAXCJQKNJ-HDMRQQGGSA-N 394.474 4.149 30 1 GIEF Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NNC(N)=S)cc1 102243766 OMLYGPJMLHLXOI-NCYKPQTJSA-N 392.572 4.295 30 1 GIEF O=c1c2ccc(Cl)cc2nc(-c2ccccc2)n1/N=C/c1ccc(O)cc1 103223802 RXQZYNOSKPXUJW-YDZHTSKRSA-N 375.815 4.305 30 1 GIEF CC1=C[C@@]2(C)C(=CC1=O)[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 118930340 MLKZRKSYSJALJV-YHRUJKINSA-N 378.512 4.472 30 1 GIEF CCCCCCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169361322 NKAVNSUWKMRUEF-BSZDHZQVSA-N 397.559 4.232 30 1 GIEF N#Cc1cc2nc(COc3ccccc3C3SCCS3)[nH]c2cc1C#N 587040985 LEMYVGOJVODVFT-UHFFFAOYSA-N 378.482 4.364 30 1 GIEF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(F)c(C#N)c2)N1 587719347 PSVYKQREGXRTQT-YPMLDQLKSA-N 377.232 4.397 30 1 GIEF Cc1cc(C(=O)O)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587877684 FGGYXSPTWZLWPL-UHFFFAOYSA-N 390.266 4.019 30 1 GIEF Cc1ccc(O)c([C@@H](NCc2ccccc2)C2=C(O)C(=O)c3ccccc3C2=O)c1 653857549 VFYYHNQZUSDYNE-JOCHJYFZSA-N 399.446 4.423 30 1 GIEF O=C(/C=C/c1ccc(O)cc1)c1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 29038204 NCZJLPOEQIDAFI-LZWSPWQCSA-N 398.411 4.195 30 1 GIEF CC[C@@H](C)Nc1ncc(C(=O)N2CCC(C)CC2)c(-c2ccc(C#N)cc2)n1 82158784 GHTOPMDKOHKFOP-MRXNPFEDSA-N 377.492 4.098 30 1 GIEF CNC(=O)[C@H](OC)c1ccccc1CO/N=C(\C)c1ccc(C(F)(F)F)cc1 103176293 VVVRJMOYSCZHAI-YBNTXHARSA-N 394.393 4.080 30 1 GIEF CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(OCc3cccnc3)cc2)cc1 113411838 JZPLJXLTEIIHOK-IBGZPJMESA-N 384.479 4.128 30 1 GIEF N#Cc1ccc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)nc1 146571560 NLPNLVFDNONUOB-UHFFFAOYSA-N 397.438 4.188 30 1 GIEF N#Cc1c(-c2ccccc2I)[nH]c2c(C(=O)O)cccc12 587639043 ZGTLUNGRACXUQF-UHFFFAOYSA-N 388.164 4.009 30 1 GIEF CC[C@H](C)c1ncncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587880062 CEWHTORQQXMPIN-ZDUSSCGKSA-N 376.287 4.007 30 1 GIEF CC(=O)/C=C/c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1 587882078 KQHMRUSTYWLXME-BQYQJAHWSA-N 386.278 4.306 30 1 GIEF COC1(OC)C(C(C)C)=C(O)C(=O)C2=C1[C@H]1C[C@H]3C(C)(C)CCC[C@@]3(C2)O1 2356651832 DUKISIWLCZYVFM-WIEQDCTASA-N 376.493 4.081 30 1 GIEF CO/N=C(\c1ccccc1/C=N/O[C@H](C)c1ccc(C)cc1)c1nccn1C 103197830 MXONLJIZBLHSAL-IORNNMOFSA-N 376.460 4.239 30 1 GIEF CC1=NN(c2nc3ccc(Cl)cc3s2)C(=O)/C1=N/Nc1ccc(C)cc1 103202051 QNUWFOHBAXZZLK-CJLVFECKSA-N 383.864 4.449 30 1 GIEF 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(C#N)cc1 103203013 OJIBJWGRLULSGL-SFOXMAJZSA-N 379.456 4.028 30 1 GIEF CC(C)(C)N(O)C(=O)[C@H]1CC[C@H]2[C@H]3CN=C4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 169714089 BBNFOUZZPSAHRD-BUYGKUCFSA-N 388.552 4.275 30 1 GIEF N#Cc1cc2nc(-c3ncc(Br)cc3F)[nH]c2cc1C(F)(F)F 587155800 SHSWQAOZVBACRF-UHFFFAOYSA-N 385.118 4.417 30 1 GIEF O=C[C@]1(c2cc(F)ccc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587328074 AOAQGZBNLGAAKD-RBBKRZOGSA-N 398.336 4.263 30 1 GIEF COc1cc2c3c(c1)O[C@@H](c1ccc(Oc4ncccc4C#N)cc1)[C@@H](C2)C3=O 587436997 XAYGUPKYLSWEQC-AVRDEDQJSA-N 384.391 4.243 30 1 GIEF C#CCN(CCCCOc1ccc2ccc(=O)oc2c1)Cc1cccc(OC)c1 1857763333 CMFLTTUUZJEPEM-UHFFFAOYSA-N 391.467 4.096 30 1 GIEF C=C(C)C[C@H](O)CC(C)=CCOc1cc(O)c(C(=O)c2ccccc2)c(O)c1 2356440163 QDLLLVHQQOHZHP-SFHVURJKSA-N 382.456 4.371 30 1 GIEF