smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCCCCC[C@H](Br)C(F)(F)F 59313605 ODBBTJGGSNDWQT-ZETCQYMHSA-N 247.098 4.283 50 50 BIGA CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1 407985 HBCVADYAIJUHSO-FOWTUZBSSA-N 249.313 4.149 50 50 BIGA COc1ccc([C@@H](Cl)c2ccccc2)cc1 2173483 FKRXYCHXGNKYPV-AWEZNQCLSA-N 232.710 4.023 50 50 BIGA FC(F)(F)c1ccc(C(Cl)Cl)cc1 2564825 GDZMMXXMEMTSJY-UHFFFAOYSA-N 229.028 4.182 50 50 BIGA in-vitro Fc1ccc([C@@H](Cl)c2ccccc2)cc1 3604343 GNFODANOHXAUPE-ZDUSSCGKSA-N 220.674 4.154 50 50 BIGA O=C(Cl)n1c2ccccc2c2ccccc21 4521302 RCENRFKQKSIRLA-UHFFFAOYSA-N 229.666 4.001 50 50 BIGA ClP(Cl)(Cl)(Cl)Cl 245224274 UHZYTMXLRWXGPK-UHFFFAOYSA-N 208.239 4.309 50 50 BIGA in-vitro Cc1cc2cc(CCl)c(Cl)nc2cc1C 11985080 CCUOWAKNYKHISD-UHFFFAOYSA-N 240.133 4.244 50 50 BIGA CCCCCCCC[Si](C)(C)OC 170172367 BAXHQTUUOKMMGV-UHFFFAOYSA-N 202.414 4.198 50 50 BIGA FS(F)(F)(F)(F)/C=C/CBr 627281294 FTPHEUDSOJLBOZ-HNQUOIGGSA-N 247.026 4.194 50 50 BIGA CC(C)(C)c1ccc(C(=O)CCCCl)cc1 2162166 RLKSQLJFGCDUOX-UHFFFAOYSA-N 238.758 4.186 50 50 BIGA CCCCCC[C@@H](Br)C(F)(F)F 59313606 ODBBTJGGSNDWQT-SSDOTTSWSA-N 247.098 4.283 50 50 BIGA O=P(Cl)(Cl)Oc1ccccc1Cl 95731524 VLDPXPPHXDGHEW-UHFFFAOYSA-N 245.429 4.305 50 50 BIGA C#Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1 195812979 DMGDMNJAVKZCDB-UHFFFAOYSA-N 232.399 4.052 50 50 BIGA CC(C)=CCC/C(C)=C/CBr 2242585 JSCUZAYKVZXKQE-JXMROGBWSA-N 217.150 4.074 50 50 BIGA in-vitro CN(P(Cl)Cl)P(Cl)Cl 111333877 WLVUZIHBLOWYTH-UHFFFAOYSA-N 232.802 4.327 50 50 BIGA N#C/C(=C\c1ccccc1)c1ccc(Cl)cc1 156449 JJGLLZWUWIKTAG-GXDHUFHOSA-N 239.705 4.404 50 50 BIGA Cc1cc2ccccc2cc1CBr 3131483 WNKGWGYRZPIHSQ-UHFFFAOYSA-N 235.124 4.043 50 50 BIGA biogenic Clc1ccc([C@@H](Cl)c2ccccn2)cc1 39151014 JJOZASAAOCISAR-GFCCVEGCSA-N 238.117 4.063 50 50 BIGA COc1ccccc1/C=C(/C#N)c1ccc(C)cc1 12368024 YHSDTJBWUVUYMO-WJDWOHSUSA-N 249.313 4.068 50 50 BIGA S=C=Nc1ccc(C2CC2)c2ccccc12 40435313 CCPTWMNSFHCZPB-UHFFFAOYSA-N 225.316 4.452 50 50 BIGA in-vitro Cc1cc(C(C)(C)C)cc(C)c1CCl 57209204 SELSXVIZHNFFRV-UHFFFAOYSA-N 210.748 4.340 50 50 BIGA CC(C)CCC[C@H](C)CCBr 2579106 VGSUDZKDSKCYJP-JTQLQIEISA-N 221.182 4.234 50 50 BIGA in-vitro CC(C)(C)[Si](C)(C)OC1=CCCCC1 169838552 MTSFVPAQNMMQDY-UHFFFAOYSA-N 212.409 4.466 50 50 BIGA Cc1cc(/C=C(\C#N)c2cccs2)sc1C 395875 NTEKVMHITRTLDI-YRNVUSSQSA-N 245.372 4.491 50 50 BIGA BrC(c1ccccc1)c1ccccc1 1671224 OQROAIRCEOBYJA-UHFFFAOYSA-N 247.135 4.171 50 50 BIGA in-vitro Clc1cccc(Cl)c1C(Cl)Cl 1724275 QQPXXHAEIGVZKQ-UHFFFAOYSA-N 229.921 4.470 50 50 BIGA in-vitro Cc1cccc2sc(C(=O)Cl)c(Cl)c12 39299327 OMPPFJZWQYQNII-UHFFFAOYSA-N 245.130 4.242 50 50 BIGA ClCCn1c2ccccc2c2ccccc21 2559387 CVSBRGRSQUGIKO-UHFFFAOYSA-N 229.710 4.033 50 50 BIGA CC[Si](C#CCCCCl)(CC)CC 169744031 YOFYXFCOGXKCGG-UHFFFAOYSA-N 216.828 4.057 50 50 BIGA Cc1c(CCl)cccc1-c1ccccc1 71196127 NBYFWZAXXNLBEG-UHFFFAOYSA-N 216.711 4.401 50 50 BIGA ClCc1csc(-c2ccc(Cl)cc2)n1 159228 UEJQTBKTWJQBRN-UHFFFAOYSA-N 244.146 4.202 50 50 BIGA in-vitro CCCCc1ccc(N=C=S)c(C)c1 2565037 BJMLHJJEHDPCKW-UHFFFAOYSA-N 205.326 4.072 50 50 BIGA Cc1cc(C)c(CCl)c(C)c1CCl 164644 JMNDJDCLOQRCJV-UHFFFAOYSA-N 217.139 4.089 50 50 BIGA in-vitro FC(F)(F)Sc1ccc(N=C=S)cc1 2566583 HIQNBABZXGQVFC-UHFFFAOYSA-N 235.255 4.033 50 50 BIGA ClC(c1ccccc1)c1ccccc1 1707955 ZDVDCDLBOLSVGM-UHFFFAOYSA-N 202.684 4.015 50 50 BIGA N#Cc1cccc(S(F)(F)(F)(F)F)c1 95676529 SBTPAYUKMXEQMW-UHFFFAOYSA-N 229.173 4.216 50 50 BIGA in-vitro COc1cccc(/C=C(/C#N)c2ccc(C)cc2)c1 25757623 DFTYJVRDIQAXDE-YBEGLDIGSA-N 249.313 4.068 50 50 BIGA Cc1c(C)c(CCl)c(C)c(CCl)c1C 2172039 YTRQKFPYZHBXPV-UHFFFAOYSA-N 231.166 4.398 50 50 BIGA biogenic FC(F)(F)c1cc(CCl)ccc1Cl 2529879 NREUBTUYADXMHQ-UHFFFAOYSA-N 229.028 4.098 50 50 BIGA in-vitro CCCCCCCCCCCCCCB(O)O 169746992 MCUAMUGSKSODIJ-UHFFFAOYSA-N 242.212 4.160 50 50 BIGA CC(C)(C)[Si](C)(C)Oc1ccc(N=C=O)cc1 169933410 REAXCPVXGLQELC-UHFFFAOYSA-N 249.386 4.038 50 50 BIGA FC(F)(F)c1ccc(Cl)c(CCl)c1 2540216 HIWZQKSEJHGZAZ-UHFFFAOYSA-N 229.028 4.098 50 50 BIGA CC(C)(C)c1ccc(/C(Cl)=C/C#N)cc1 36929170 NLHOFKJGXHTNRQ-WQLSENKSSA-N 219.715 4.087 50 50 BIGA C[C@@H](Cl)C(c1ccccc1)c1ccccc1 3130240 TUQLDZKCGMSTPW-GFCCVEGCSA-N 230.738 4.446 50 50 BIGA O=C(Cl)c1sc(Cl)c(Cl)c1Cl 2389391 ASESVIHJSOBINF-UHFFFAOYSA-N 249.933 4.087 50 50 BIGA Fc1ccc(S(F)(F)(F)(F)F)cc1 100042535 MURGBRJOSPNBEL-UHFFFAOYSA-N 222.153 4.483 50 50 BIGA in-vitro ClCc1ccc(-c2ccccc2)cc1 1733966 HLQZCRVEEQKNMS-UHFFFAOYSA-N 202.684 4.092 50 50 BIGA in-vitro C#Cc1cccc(S(F)(F)(F)(F)F)c1 97947768 XELVZKLFWXZJFL-UHFFFAOYSA-N 228.185 4.325 50 50 BIGA in-vitro C=C1CCCC(C)(C)[C@@]12CC=C(C=O)CC2 5762206 MJSPQLDLFYGVAU-OAHLLOKOSA-N 218.340 4.048 50 50 BIGA biogenic Cc1cc(Cl)cc(CCl)c1Cl 263623650 JIJLGZZLBXDDGI-UHFFFAOYSA-N 209.503 4.041 50 50 BIGA CCCCCCP(=O)(Cl)Cl 95713712 GZXBQDURAKBNAZ-UHFFFAOYSA-N 203.049 4.237 50 50 BIGA BrCCCCC1CCCCC1 62023161 FZFWXUKZEJDCMB-UHFFFAOYSA-N 219.166 4.132 50 50 BIGA in-vitro CCCCCCCCCOC(=O)Cl 2522847 VKOFPDUSOTWTPX-UHFFFAOYSA-N 206.713 4.112 50 50 BIGA in-vitro O=Cc1cccc(S(F)(F)(F)(F)F)c1 95676537 APFMXGBPENUHDD-UHFFFAOYSA-N 232.173 4.157 50 50 BIGA in-vitro C/C(=C/CCC#N)CO[Si](C)(C)C(C)(C)C 390056205 NQDGUSQRZJWYMO-XFXZXTDPSA-N 239.435 4.258 50 50 BIGA S=C=Nc1cccc(-c2ccccc2)c1 39937512 YASUKDIZQBZXRW-UHFFFAOYSA-N 211.289 4.088 50 50 BIGA Cc1c(Cl)cc(CCl)cc1Cl 263623398 HCJNBLZKNNGVOM-UHFFFAOYSA-N 209.503 4.041 50 50 BIGA CC(C)=CCCCCCCBr 2172770 ILDRFXYZZSMZQV-UHFFFAOYSA-N 219.166 4.298 50 50 BIGA Cc1cc(C)c2cc(CCl)c(Cl)nc2c1 11985075 MUOUPNFBZGRTAD-UHFFFAOYSA-N 240.133 4.244 50 50 BIGA Cc1ccc(CBr)c2ccccc12 1563095 NZKCVSUVCPKNPU-UHFFFAOYSA-N 235.124 4.043 50 50 BIGA O=P(Cl)(Cl)Oc1ccc(Cl)cc1 100020029 CCZMQYGSXWZFKI-UHFFFAOYSA-N 245.429 4.305 50 50 BIGA in-vitro FC(F)(F)c1cc(Cl)ccc1N=C=S 2562414 OOJRRHXHHCEPTA-UHFFFAOYSA-N 237.633 4.093 50 50 BIGA in-vitro O=C(O)c1ccc(S(F)(F)(F)(F)F)cc1 95676531 KNXWKVQRYPQFOT-UHFFFAOYSA-N 248.172 4.042 50 50 BIGA in-vitro CCCC[C@@H](CC)COC(=O)OOC(C)(C)C 1850539 BRQMAAFGEXNUOL-LLVKDONJSA-N 246.347 4.086 50 50 BIGA CCCCCC[C@@H](C)CCBr 196068511 IYNUQZCMERXSEQ-SNVBAGLBSA-N 221.182 4.378 50 50 BIGA N#Cc1ccc(S(F)(F)(F)(F)F)cc1 95676527 SGACKKUEROEDNX-UHFFFAOYSA-N 229.173 4.216 50 50 BIGA in-vitro O=C(Cl)c1sc2cc(F)ccc2c1Cl 2389242 IUDFNLIAWHEYEZ-UHFFFAOYSA-N 249.093 4.073 50 50 BIGA FS(F)(F)(F)(F)c1ccc2ocnc2c1 100479704 RDYQMSOJDMEGFL-UHFFFAOYSA-N 245.172 4.485 50 50 BIGA in-vitro N#C/C(=C/c1ccco1)c1ccc2ccccc2c1 4855676 UKUJUDFLVUIRJV-WJDWOHSUSA-N 245.281 4.497 50 50 BIGA CC(C)CCSSCCC(C)C 1640860 MPYGLNNTOXLWOB-UHFFFAOYSA-N 206.420 4.460 50 50 BIGA in-vitro Cc1ccc(SC2=C(C=O)CCCC2)cc1 4205346 URQYWSYKPFLFBE-UHFFFAOYSA-N 232.348 4.114 50 50 BIGA Oc1ccc(S(F)(F)(F)(F)F)cc1 95676539 XHJLGVIUMCBMHL-UHFFFAOYSA-N 220.162 4.050 50 50 BIGA in-vitro CC[Si](C)(CC)O[Si](C)(CC)CC 195760986 ILYAQWBKAVFRGF-UHFFFAOYSA-N 218.489 4.233 50 50 BIGA Cc1cc(CCl)cc(Cl)c1Cl 263622742 ALPIJEDTUIPMGL-UHFFFAOYSA-N 209.503 4.041 50 50 BIGA ClCCCSc1nc2ccccc2s1 2024746 AZACCNGCFNXINJ-UHFFFAOYSA-N 243.784 4.017 50 50 BIGA O=C(Cl)c1sc2cccc(F)c2c1Cl 39251405 NCSFYRPKSHPTFE-UHFFFAOYSA-N 249.093 4.073 50 50 BIGA CC(C)=CCC[C@@H](C)CCBr 2504708 QPKCDMXLSDFCQD-SNVBAGLBSA-N 219.166 4.154 50 50 BIGA CC(C)(C)[Si](C)(C)Oc1cccc(S)c1 169747035 KRHCTXFJCFMFOR-UHFFFAOYSA-N 240.444 4.359 50 50 BIGA FS(F)(F)(F)(F)c1ccc2[nH]cnc2c1 100477511 DXJLDTWZWXUUHM-UHFFFAOYSA-N 244.188 4.220 50 50 BIGA C=C(C)CCCO[Si](C)(C)C(C)(C)C 169836585 CTXIPMCOYBSYTO-UHFFFAOYSA-N 214.425 4.365 50 50 BIGA CC(C)(C)c1cc2[nH]ccc2cc1SC#N 44126459 WPUVNNJJMCTKIH-UHFFFAOYSA-N 230.336 4.039 50 50 BIGA ClC1c2ccccc2C=Cc2ccccc21 86012822 XUDMFUCJNFYMRZ-UHFFFAOYSA-N 226.706 4.499 50 50 BIGA N#C/C(=C/C=C/c1ccccc1)c1ccccc1 1577943 MEAXDVRKAWCVJF-DESBJYGPSA-N 231.298 4.307 50 50 BIGA CC(C)(C)[Si](C)(C)OC/C=C/[Si](C)(C)C 169829449 DVRLLHDRGSOGDX-PKNBQFBNSA-N 244.527 4.442 50 50 BIGA N#C/C(=C/c1ccc(Cl)cc1)c1ccccc1 12367976 WHZUHCZQGFNGNH-UVTDQMKNSA-N 239.705 4.404 50 50 BIGA BrCCCCCCc1ccccc1 2560064 RAOLIGFNQJMMKW-UHFFFAOYSA-N 241.172 4.184 50 50 BIGA in-vitro ClCc1csc(-c2ccccc2Cl)n1 2569099 SORQUIQQZNHWIP-UHFFFAOYSA-N 244.146 4.202 50 50 BIGA FS(F)(F)(F)(F)c1ccccc1 100042528 DMNYFEWFSFTYEL-UHFFFAOYSA-N 204.163 4.344 50 50 BIGA in-vitro CCCCCCCCCCCCN=C=O 2584247 YIDSTEJLDQMWBR-UHFFFAOYSA-N 211.349 4.243 50 50 BIGA in-vitro CC(C)(C)[Si](C)(C)Oc1ccccc1F 195776070 XYCONJXQTVOVQQ-UHFFFAOYSA-N 226.367 4.210 50 50 BIGA in-vitro O=C(Cl)c1ccc(/N=N/c2ccccc2)cc1 4284461 RYMHZBAYPLCCAC-FOCLMDBBSA-N 244.681 4.481 50 50 BIGA Cc1ccc(SC2=C(C#N)CCCC2)cc1 43214881 MLUNQFPKLJJJQA-UHFFFAOYSA-N 229.348 4.439 50 50 BIGA BrC1c2ccccc2-c2ccccc21 1724464 AHCDKANCCBEQJJ-UHFFFAOYSA-N 245.119 4.151 50 50 BIGA biogenic FC(F)(F)c1cccc(Cl)c1N=C=S 2513227 MUOPLEXRHZBHEU-UHFFFAOYSA-N 237.633 4.093 50 50 BIGA CCCCCCC[C@@H](C)Br 1575602 JQEFZTLHNWFZDD-SECBINFHSA-N 207.155 4.130 50 50 BIGA in-vitro CC(C)(C)[Si](C)(C)OC/C=C\[Si](C)(C)C 196599825 DVRLLHDRGSOGDX-LUAWRHEFSA-N 244.527 4.442 50 50 BIGA C/C(C#N)=C1\CC(C)(C)Sc2ccccc2N1 336588 GQZINYLCRBDSQA-BENRWUELSA-N 244.363 4.170 50 50 BIGA Clc1ccc(C(Cl)Cl)c(Cl)c1 2041006 AQVKVGOTPBBVMS-UHFFFAOYSA-N 229.921 4.470 50 50 BIGA CCCCCC/C(C=O)=C\c1ccccc1 4705576 GUUHFMWKWLOQMM-NTCAYCPXSA-N 216.324 4.239 50 50 BIGA endogenous,in-man C[C@H](Br)c1ccc2ccccc2c1 57214449 ZUVXJTQVUPLBJS-VIFPVBQESA-N 235.124 4.296 50 50 BIGA CC[C@@](C)(O[Si](C)(C)C)c1ccccc1 169804865 IEVGZVJIYJVXSV-CYBMUJFWSA-N 222.404 4.163 50 50 BIGA Cc1cc(Cl)c(Cl)cc1CCl 263625196 XPPWFYUWAQZKLI-UHFFFAOYSA-N 209.503 4.041 50 50 BIGA O=P(Cl)(Cl)CP(=O)(Cl)Cl 100373932 VRXYCDTWIOCJBH-UHFFFAOYSA-N 249.785 4.285 50 50 BIGA in-vitro C=CCCCCCCCCBr 2555380 JVVPJOMYWVYPOF-UHFFFAOYSA-N 219.166 4.298 50 50 BIGA in-vitro ClCCOC(c1ccccc1)c1ccccc1 2384751 ZNVASENTCOLNJT-UHFFFAOYSA-N 246.737 4.031 50 50 BIGA in-vitro C/C(=C\CCC#N)CO[Si](C)(C)C(C)(C)C 169833596 NQDGUSQRZJWYMO-FMIVXFBMSA-N 239.435 4.258 50 50 BIGA O=[N+]([O-])c1cccc(S(F)(F)(F)(F)F)c1 95681976 FSTNQYCPXJMFMT-UHFFFAOYSA-N 249.160 4.252 50 50 BIGA Cl[C@@H]1CC2c3ccccc3C1c1ccccc12 71775025 GLDNOVHIWHKYCY-HWOWSKLDSA-N 240.733 4.275 50 50 BIGA ClCc1cccc(OCc2ccccc2)c1 2583876 MKXVKELDRLNWGV-UHFFFAOYSA-N 232.710 4.004 50 50 BIGA in-vitro ClCCCSc1ccc(Cl)cc1 1712823 HADOQWNCMSIIMK-UHFFFAOYSA-N 221.152 4.061 50 50 BIGA S=C=Nc1cc(Cl)c(Cl)cc1Cl 2168485 PJLRSYLEFZNICX-UHFFFAOYSA-N 238.526 4.381 50 50 BIGA O=C=Nc1ccc(Cl)cc1Oc1ccccc1 2509890 CZFHANYTOSYAEC-UHFFFAOYSA-N 245.665 4.100 50 50 BIGA Cc1cc(Cl)cc(Cl)c1N=C=S 164857 INEPHFOQAAZPOE-UHFFFAOYSA-N 218.108 4.036 50 50 BIGA O=C/C=C/c1c2ccccc2cc2ccccc12 22116439 NLHDGEXLFCDTHQ-BJMVGYQFSA-N 232.282 4.205 50 50 BIGA in-vitro FC(F)(F)CCCCCCCBr 136805911 DUQYWQRWUZICCS-UHFFFAOYSA-N 247.098 4.284 50 50 BIGA CC(C)(C)[Si](C)(C)Oc1cc(F)cc(F)c1 203803675 PZQUXRDXGBJVAR-UHFFFAOYSA-N 244.357 4.349 50 50 BIGA N#C/C(=C/c1ccccc1)c1cccc(Cl)c1 70655 OHZIRCUCNGKSMO-ZROIWOOFSA-N 239.705 4.404 50 50 BIGA C[Si](C)(C)C1([C@H](Cl)C=C2CC2)CC1 169830381 PPZZBCHXFCXIED-SNVBAGLBSA-N 214.812 4.186 50 50 BIGA CC(C)[C@@](C#N)(CCCCl)c1ccccc1 3086251 ZEBBBMKDBQGOBI-AWEZNQCLSA-N 235.758 4.123 50 50 BIGA Cc1cc(C(=O)Cl)sc1-c1ccccc1 40451427 JTCPDTXWCIENCY-UHFFFAOYSA-N 236.723 4.103 50 50 BIGA in-vitro CC(C)=CCC[C@H](C)CCBr 2504709 QPKCDMXLSDFCQD-JTQLQIEISA-N 219.166 4.154 50 50 BIGA in-vitro Cc1ccccc1[C@@H](Cl)c1ccccc1 49749931 VTZTUKIBJQCCMO-AWEZNQCLSA-N 216.711 4.323 50 50 BIGA Cc1c(C)c(C)c(CCl)c(CCl)c1C 159150 CAFQJTNKSNWMBW-UHFFFAOYSA-N 231.166 4.398 50 50 BIGA biogenic c1ccc(SSc2ccccc2)cc1 1641089 GUUVPOWQJOLRAS-UHFFFAOYSA-N 218.346 4.486 50 50 BIGA endogenous,in-man O=C=Nc1cc(Cl)ccc1Oc1ccccc1 2509889 SCGXZJTXFUNGAL-UHFFFAOYSA-N 245.665 4.100 50 50 BIGA CCCCCCCCCBr 1686991 AYMUQTNXKPEMLM-UHFFFAOYSA-N 207.155 4.132 50 50 BIGA C=C1CCCC(C)(C)[C@]12CC=C(C=O)CC2 5762208 MJSPQLDLFYGVAU-HNNXBMFYSA-N 218.340 4.048 50 50 BIGA biogenic C[C@H](N=C=S)c1cccc2ccccc12 2525813 PGJWLIIUEIYCSF-JTQLQIEISA-N 213.305 4.004 50 50 BIGA Cc1ccc(-c2cc(C(Cl)Cl)on2)cc1 2847111 RIOWQGINBCHIBX-UHFFFAOYSA-N 242.105 4.126 50 50 BIGA COc1ccc([C@H](Cl)c2ccccc2)cc1 2173481 FKRXYCHXGNKYPV-CQSZACIVSA-N 232.710 4.023 50 50 BIGA S=C=Nc1ccc(Oc2ccccc2)cc1 2169694 ZKITXAAKDFPASL-UHFFFAOYSA-N 227.288 4.213 50 50 BIGA in-vitro CC(C)CCC[C@@H](C)CCBr 57988973 VGSUDZKDSKCYJP-SNVBAGLBSA-N 221.182 4.234 50 50 BIGA in-vitro Cc1c(C)c(C(Cl)Cl)c(C)c(C)c1C=O 42570 IBYGLWWBFPWRRH-UHFFFAOYSA-N 245.149 4.209 50 50 BIGA N#C/C(=C\c1cccs1)c1cccc(Cl)c1 409435 UYAMACRELIQFQW-DHZHZOJOSA-N 245.734 4.466 50 50 BIGA CCCCCC[C@H](C)CCBr 196068525 IYNUQZCMERXSEQ-JTQLQIEISA-N 221.182 4.378 50 50 BIGA FC(F)(F)c1ccc(CCl)c(Cl)c1 165120304 SMFUEEBHKGCPIN-UHFFFAOYSA-N 229.028 4.098 50 50 BIGA Fc1ccc(C(Cl)c2ccc(F)cc2)cc1 2584596 FHPNLCLHMNPLEW-UHFFFAOYSA-N 238.664 4.293 50 50 BIGA in-vitro OCCCCCCCCCCCCCl 39261028 MJBHDNOMDYYFEK-UHFFFAOYSA-N 220.784 4.119 50 50 BIGA O=C1CCCCCCCCCC[C@H]1Cl 44082657 VDNDILHUSVTMNI-LLVKDONJSA-N 216.752 4.078 50 50 BIGA in-vitro Cc1ccccc1[C@H](Cl)c1ccccc1 2571489 VTZTUKIBJQCCMO-CQSZACIVSA-N 216.711 4.323 50 50 BIGA O=C(Cl)c1c(Cl)cc(Cl)cc1Cl 2545357 OZGSEIVTQLXWRO-UHFFFAOYSA-N 243.904 4.026 50 50 BIGA Cc1ccccc1Nc1ccc(N=C=S)cc1 19093557 ASNPTBYEFNDWJR-UHFFFAOYSA-N 240.331 4.473 50 50 BIGA Cc1scc(C(=O)Cl)c1-c1ccccc1 40451422 BQTIHTVCLUNSIK-UHFFFAOYSA-N 236.723 4.103 50 50 BIGA Cc1c(Cl)cc(Cl)cc1CCl 263622896 BTYSEWSCQHYMBF-UHFFFAOYSA-N 209.503 4.041 50 50 BIGA Cc1c(C)c(CCl)c(C)c(C)c1CCl 158256 PGFAKOSRZYDFLR-UHFFFAOYSA-N 231.166 4.398 50 50 BIGA biogenic ClCc1ccccc1Oc1ccccc1 3888104 VIGILLBRWRDXDA-UHFFFAOYSA-N 218.683 4.218 50 50 BIGA ClP1Oc2cccc3cccc(c23)O1 103585829 VVKNLQOLORCUNS-UHFFFAOYSA-N 224.583 4.077 50 50 BIGA S=C=Nc1c(Cl)cc(Cl)cc1Cl 2390078 DSXVZIOQROMOEF-UHFFFAOYSA-N 238.526 4.381 50 50 BIGA CC(C)c1ccc(C(=O)CCCCl)cc1 1635548 BGOQEVLEIPPQID-UHFFFAOYSA-N 224.731 4.012 50 50 BIGA in-vitro CC(C)[C@]12C=C(O[Si](C)(C)C)C(C)(C)[C@H]1C2 169836610 CLCAVRDNVWMMAD-RISCZKNCSA-N 238.447 4.424 50 50 BIGA ClCc1ccccc1OCc1ccccc1 22149463 OFFXBUAZOPRAJX-UHFFFAOYSA-N 232.710 4.004 50 50 BIGA ClCc1cc2ccc(Cl)cc2nc1Cl 11985093 HKNGUBRIEPCZJW-UHFFFAOYSA-N 246.524 4.280 50 50 BIGA in-vitro ClCCCCSc1ccc(Cl)cc1 43646455 MVGSZOMOXALVBD-UHFFFAOYSA-N 235.179 4.451 50 50 BIGA Cc1cc(/C=C(\C#N)c2cccs2)oc1C 389927 DXPOLWRNMPEHFK-YRNVUSSQSA-N 229.304 4.022 50 50 BIGA BrCc1ccccc1-c1ccccc1 1632968 SEXZHJJUKFXNDY-UHFFFAOYSA-N 247.135 4.249 50 50 BIGA Cc1cccc(Nc2ccc(N=C=S)cc2)c1 19093559 IKNZSUFASUBAOW-UHFFFAOYSA-N 240.331 4.473 50 50 BIGA FC(F)(F)c1ccc(Cl)c(N=C=S)c1 57101 KHTMKXDMVYHDSY-UHFFFAOYSA-N 237.633 4.093 50 50 BIGA N#C/C(=C\c1ccccc1Cl)c1ccccc1 114641 GXNYLJUZCHBIMY-GXDHUFHOSA-N 239.705 4.404 50 50 BIGA CC/C(=C(/C#N)c1ccc(O)cc1)c1ccccc1 71773812 WHDYUFJTNAHVLO-WUKNDPDISA-N 249.313 4.237 50 50 BIGA Nc1cc(S(F)(F)(F)(F)F)ccc1F 97950019 YJMWVAKSHDJWAU-UHFFFAOYSA-N 237.168 4.065 50 50 BIGA ClCc1ccccc1Cc1ccccc1 1598693 LPCDKGCUDQLTIX-UHFFFAOYSA-N 216.711 4.016 50 50 BIGA O=C=Nc1ccc(/N=N/c2ccccc2)cc1 17822466 HICXYNWIRHBSKQ-FOCLMDBBSA-N 223.235 4.069 50 50 BIGA CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si](C)(C)C 169837308 LDWGJYAAQHHQTJ-FRRDWIJNSA-N 228.452 4.299 50 50 BIGA O=C1CCCCCCCCCC[C@@H]1Cl 44082660 VDNDILHUSVTMNI-NSHDSACASA-N 216.752 4.078 50 50 BIGA in-vitro CC(C)[Si](OCCl)(C(C)C)C(C)C 170174109 SYZFQLUYDBIQCR-UHFFFAOYSA-N 222.832 4.375 50 50 BIGA CC(C)[C@](C#N)(CCCCl)c1ccccc1 3086250 ZEBBBMKDBQGOBI-CQSZACIVSA-N 235.758 4.123 50 50 BIGA CCCCCCCCCCC(=O)Cl 1736028 JUKPJGZUFHCZQI-UHFFFAOYSA-N 204.741 4.283 50 50 BIGA N#C/C(=C\c1cccc2ccccc12)c1ccco1 3091242 BSLIBPGLBWQQAM-RVDMUPIBSA-N 245.281 4.497 50 50 BIGA CC(C)c1cc(C(=O)Cl)cc(C(C)C)c1 67802572 MTHMKXINGVBYPM-UHFFFAOYSA-N 224.731 4.312 50 50 BIGA Fc1cccc(S(F)(F)(F)(F)F)c1 100043348 BHSBZHVAWYGOQS-UHFFFAOYSA-N 222.153 4.483 50 50 BIGA in-vitro N#C/C(=C\c1c[nH]c2ccccc12)c1ccccc1 306551 QBAWKHPVYWTXJU-GXDHUFHOSA-N 244.297 4.232 50 50 BIGA CC/C(=C(/C#N)c1ccccc1)c1ccc(O)cc1 71773813 QVBQHCNCRODGFW-WUKNDPDISA-N 249.313 4.237 50 50 BIGA C[C@@H](Br)c1ccc2ccccc2c1 57214450 ZUVXJTQVUPLBJS-SECBINFHSA-N 235.124 4.296 50 50 BIGA ClCCCOc1ccc(-c2ccccc2)cc1 32102689 UJKYNPWXURITTO-UHFFFAOYSA-N 246.737 4.361 50 50 BIGA CCCCCCOc1ccc(C(=O)Cl)cc1 2140815 DQQOONVCLQZWOY-UHFFFAOYSA-N 240.730 4.025 50 50 BIGA ClCc1cccc(Oc2ccccc2)c1 153608 QUYVTGFWFHQVRO-UHFFFAOYSA-N 218.683 4.218 50 50 BIGA in-vitro CCCCCCC[C@H](C)Br 2147158 JQEFZTLHNWFZDD-VIFPVBQESA-N 207.155 4.130 50 50 BIGA in-vitro N#C/C(=C/C=C/c1ccccc1)c1ccc(F)cc1 401062 QGVOKVHULDCKGJ-QSJINSDNSA-N 249.288 4.446 50 50 BIGA S=C=Nc1ccc(Cl)c(Cl)c1Cl 2390073 NUAGIDXAYVLNEG-UHFFFAOYSA-N 238.526 4.381 50 50 BIGA in-vitro CC(C)(C)[Si](C)(C)OCCc1cccs1 169996598 FYSSYSNSWONYQP-UHFFFAOYSA-N 242.460 4.312 50 50 BIGA ClCc1ccc(OCc2ccccc2)cc1 119287 UYQPSKUPEXAQRJ-UHFFFAOYSA-N 232.710 4.004 50 50 BIGA in-vitro Cc1ccc(/C=C(\C#N)c2cccs2)cc1 69217 DCOLWWDLRGBGJT-UKTHLTGXSA-N 225.316 4.121 50 50 BIGA Cc1occc1SSc1ccoc1C 2572461 OHDFENKFSKIFBJ-UHFFFAOYSA-N 226.322 4.289 50 50 BIGA endogenous,in-man CC(C)(C)Sc1ccc(SC#N)s1 251169 MZDSEGDEENJFIK-UHFFFAOYSA-N 229.395 4.212 50 50 BIGA FC(F)(F)c1ccccc1C(Cl)Cl 2555224 JIJFXGFHPXLJME-UHFFFAOYSA-N 229.028 4.182 50 50 BIGA in-vitro Fc1ccccc1S(F)(F)(F)(F)F 100042561 MHUHQWYOEMJKBC-UHFFFAOYSA-N 222.153 4.483 50 50 BIGA in-vitro CCCCC#CCCCCCCCl 2565723 DJJGBABLSKSRGV-UHFFFAOYSA-N 200.753 4.369 50 50 BIGA CC(C)(C)[Si](C)(C)Oc1ccccc1 169794918 CLMZYPRKIYEXFB-UHFFFAOYSA-N 208.377 4.071 50 50 BIGA Clc1ccc([C@H](Cl)c2ccccn2)cc1 39151015 JJOZASAAOCISAR-LBPRGKRZSA-N 238.117 4.063 50 50 BIGA C[Si](C)(C)C1([C@@H](Cl)C=C2CC2)CC1 169830384 PPZZBCHXFCXIED-JTQLQIEISA-N 214.812 4.186 50 50 BIGA FC(F)(F)Sc1ccc(CCl)cc1 15442462 BEWDYNRVCARDOP-UHFFFAOYSA-N 226.650 4.037 50 50 BIGA Oc1cccc(S(F)(F)(F)(F)F)c1 95676541 KVOACEHJTNSNBD-UHFFFAOYSA-N 220.162 4.050 50 50 BIGA in-vitro BrCc1ccc(-c2ccccc2)cc1 1760825 HZQLUIZFUXNFHK-UHFFFAOYSA-N 247.135 4.249 50 50 BIGA in-vitro Cc1cc(CBr)cc(C(C)(C)C)c1 137926157 KHTNHXKDKJPVSM-UHFFFAOYSA-N 241.172 4.187 50 50 BIGA N#C/C(=C/c1ccccc1)c1ccc(Cl)cc1 156451 JJGLLZWUWIKTAG-UVTDQMKNSA-N 239.705 4.404 50 50 BIGA O=Cc1ccc(S(F)(F)(F)(F)F)cc1 95676535 OTOYBKNIUCEPMV-UHFFFAOYSA-N 232.173 4.157 50 50 BIGA in-vitro C[C@H](Cl)C(c1ccccc1)c1ccccc1 3130239 TUQLDZKCGMSTPW-LBPRGKRZSA-N 230.738 4.446 50 50 BIGA ClC1c2ccccc2CCc2ccccc21 1760832 QPERNSDCEUTOTE-UHFFFAOYSA-N 228.722 4.113 50 50 BIGA in-vitro Cc1ccsc1/C=C(\C#N)c1cccs1 25539409 PKBLIRTYLXNWIX-JXMROGBWSA-N 231.345 4.182 50 50 BIGA CCCCCCCC[Si](C)(OCC)OCC 196653963 WQVJKRKRRMJKMC-UHFFFAOYSA-N 246.467 4.492 50 50 BIGA Cc1ccc([C@@H](CCCl)OC(C)C)cc1 2043901 DZTPRCOFHITSFQ-CYBMUJFWSA-N 226.747 4.090 50 50 BIGA in-vitro CCCCOP(=O)(CCl)OCCCC 1691063 LSGPZYLAHPLSBS-UHFFFAOYSA-N 242.683 4.009 50 50 BIGA biogenic,in-vitro Cc1cc(C)c(C)c(C(Cl)Cl)c1C 342739 CCYHIHIYFMEOIN-UHFFFAOYSA-N 217.139 4.396 50 50 BIGA C=C(C)C(=O)O[Si](C(C)C)(C(C)C)C(C)C 196856838 KNNOZYMZRGTZQM-UHFFFAOYSA-N 242.435 4.281 50 50 BIGA COc1ccc(/C=C(/C#N)c2ccc(C)cc2)cc1 4546335 WVMJNHZPMOQYNR-WJDWOHSUSA-N 249.313 4.068 50 50 BIGA C=CCCCCCCCCC(=O)Cl 1873126 MZFGYVZYLMNXGL-UHFFFAOYSA-N 202.725 4.059 50 50 BIGA CCCCCC/C(C=O)=C/c1ccccc1 1677817 GUUHFMWKWLOQMM-QINSGFPZSA-N 216.324 4.239 50 50 BIGA O=C(Cl)N(c1ccccc1)c1ccccc1 119584 XNBKKRFABABBPM-UHFFFAOYSA-N 231.682 4.184 50 50 BIGA N#C/C(=C\c1cccs1)c1ccc(Cl)cc1 495949 QILZWXCJBGPZFH-DHZHZOJOSA-N 245.734 4.466 50 50 BIGA CC[C@](C)(O[Si](C)(C)C)c1ccccc1 169804864 IEVGZVJIYJVXSV-ZDUSSCGKSA-N 222.404 4.163 50 50 BIGA FC(F)(F)Sc1cccc(N=C=S)c1 2583613 ZVMPEUKZYDFXQN-UHFFFAOYSA-N 235.255 4.033 50 50 BIGA ClC(Cl)C12CC3CC(CC(C3)C1)C2 100065239 QSMAFHRZBIQYQD-UHFFFAOYSA-N 219.155 4.007 50 50 BIGA CCCCCCCCC#CCBr 101369933 FRZGPGPZCNQHFV-UHFFFAOYSA-N 231.177 4.135 50 50 BIGA CCCCCCCCCCCC=NNC(C)=O 254615823 LFXJZOKYCFRUGA-UHFFFAOYSA-N 240.391 4.029 50 50 BIGA S=C=Nc1ccc(Nc2ccccc2)cc1 4343409 DEDBCNNOSGFINM-UHFFFAOYSA-N 226.304 4.165 50 50 BIGA CC(C)(C)[Si](C)(C)Oc1cccc(F)c1 195776667 DWEBXSGLKNXUDW-UHFFFAOYSA-N 226.367 4.210 50 50 BIGA FC(F)(F)c1ccc(N=C=S)c(Cl)c1 2565084 AZNMQMFLAAJBBT-UHFFFAOYSA-N 237.633 4.093 50 50 BIGA CC1(C)Cc2nc(CCl)sc2C(C)(C)C1 168311512 YAFOYQWSVIMFBR-UHFFFAOYSA-N 243.803 4.132 50 50 BIGA CCCC[C@H](CC)COC(=O)OOC(C)(C)C 1850540 BRQMAAFGEXNUOL-NSHDSACASA-N 246.347 4.086 50 50 BIGA Cc1cc(CO)cc(S(F)(F)(F)(F)F)c1 255190480 XLMVCDAWDBAJDQ-UHFFFAOYSA-N 248.216 4.145 50 50 BIGA CCCCCCc1ccc(C(=O)Cl)cc1 2140822 XRAHLPNMIIAEPP-UHFFFAOYSA-N 224.731 4.188 50 50 BIGA biogenic BrCc1cccc(-c2ccccc2)c1 49644240 RTFPTPXBTIUISM-UHFFFAOYSA-N 247.135 4.249 50 50 BIGA in-vitro Cc1ccc2c(Cl)c(C(=O)Cl)sc2c1 5942854 UHRYEWIAYLVOIT-UHFFFAOYSA-N 245.130 4.242 50 50 BIGA CC(C)(C)c1ccc(C(C)(C)C)c(N=C=O)c1 2509891 OGRXPRRFOBXEEX-UHFFFAOYSA-N 231.339 4.249 50 50 BIGA ClCc1csc(-c2cccc(Cl)c2)n1 2548373 JUBWAXBCONSZDC-UHFFFAOYSA-N 244.146 4.202 50 50 BIGA FS(F)(F)(F)(F)c1ccc2ncoc2c1 101651204 UVESQHYGHBYGAL-UHFFFAOYSA-N 245.172 4.485 50 50 BIGA COc1ccc(-c2ccc(N=C=S)cc2)cc1 147044946 UFUOTYYICFSNDA-UHFFFAOYSA-N 241.315 4.097 50 50 BIGA Fc1ccc([C@H](Cl)c2ccccc2)cc1 3604345 GNFODANOHXAUPE-CYBMUJFWSA-N 220.674 4.154 50 50 BIGA O=C(CCl)c1ccc2oc3ccccc3c2c1 4242365 WRIMNMMGJFHYMN-UHFFFAOYSA-N 244.677 4.008 50 50 BIGA Cl[C@H]1CC2c3ccccc3C1c1ccccc12 71775024 GLDNOVHIWHKYCY-PCKAHOCUSA-N 240.733 4.275 50 50 BIGA Cc1ccc([C@H](CCCl)OC(C)C)cc1 1691590 DZTPRCOFHITSFQ-ZDUSSCGKSA-N 226.747 4.090 50 50 BIGA in-vitro FC(F)(F)c1cc(N=C=S)ccc1Cl 2168494 AHFPRSSHNSGRCU-UHFFFAOYSA-N 237.633 4.093 50 50 BIGA CCc1ccc(/C=C(\C#N)c2cccs2)s1 395874 GYPCTOGATBYESW-CSKARUKUSA-N 245.372 4.436 50 50 BIGA O=C(Cl)c1c2ccccc2cc2ccccc12 2507831 REJFOBQJXSGDSB-UHFFFAOYSA-N 240.689 4.372 50 50 BIGA CC(C)(C)[Si](C)(C)OCCCCCl 170155780 MTQPZXNVDIKRAK-UHFFFAOYSA-N 222.832 4.027 50 50 BIGA