smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features FC(F)(Cl)CC(Cl)Cl 2576912 LAKXDZKIXFNBES-UHFFFAOYSA-N 183.412 3.012 50 50 AGGA O=C(Cl)Oc1ccccc1Cl 403373 PENYBFRQSLVMLW-UHFFFAOYSA-N 191.013 3.078 50 50 AGGA in-vitro Fc1ccc(C(F)(F)CCl)cc1 585681203 MWPODCXQWMFANF-UHFFFAOYSA-N 194.583 3.156 50 50 AGGA CCCC(Br)CCC 1845406 BNUTXEKPXPZAIT-UHFFFAOYSA-N 179.101 3.350 50 50 AGGA ClCc1c(Cl)cncc1Cl 95616417 WSCWUDUWNRNXBH-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA in-vitro CC(C)=CCC/C(C)=C/C#N 1701190 HLCSDJLATUNSSI-JXMROGBWSA-N 149.237 3.203 50 50 AGGA in-vitro ClCc1ccc(-n2cccc2)cc1 168502781 TZMYOKITWZVOIM-UHFFFAOYSA-N 191.661 3.216 50 50 AGGA CC1(C)CCC(C(=O)CCl)CC1 1775956253 GNIGBHLEVBVHKM-UHFFFAOYSA-N 188.698 3.011 50 50 AGGA CC[C@@H](C)c1ccccc1N=C=O 2509905 WJDNRCCJBHKDTR-SECBINFHSA-N 175.231 3.167 50 50 AGGA C=C(CBr)c1ccccc1 1668487 RMMHOFFPGKSRDI-UHFFFAOYSA-N 197.075 3.095 50 50 AGGA CC(C)(C)c1ccc(C(=O)Cl)cc1 1995215 WNLMYNASWOULQY-UHFFFAOYSA-N 196.677 3.363 50 50 AGGA Fc1ccc(CCl)cc1Cl 2509678 HGCXYDVBTPDXNO-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA in-vitro CCCCP(=O)(Cl)Cl 95719229 YITVQRWHXAYYIX-UHFFFAOYSA-N 174.995 3.457 50 50 AGGA S=C=Nc1ccccc1N=C=S 2528086 RPFLVLIPBDQGAQ-UHFFFAOYSA-N 192.268 3.155 50 50 AGGA in-vitro Cc1cc(CCl)c(C)s1 20439832 KTESLEPUDPKBQS-UHFFFAOYSA-N 160.669 3.104 50 50 AGGA in-vitro C[C@@H](CBr)c1ccccc1 1676316 XJWVCWQKZQENDS-QMMMGPOBSA-N 199.091 3.185 50 50 AGGA ClCc1cnc(Cl)c(Cl)c1 34380943 XJCSQVBPRZIYPY-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA in-vitro S=C=Nc1ccc(Cl)cc1 167220 MZZVFXMTZTVUFO-UHFFFAOYSA-N 169.636 3.074 50 50 AGGA in-vitro CC(C)c1nc(CCl)cs1 4198758 YGTDRZIMYRYHHD-UHFFFAOYSA-N 175.684 3.005 50 50 AGGA in-vitro Fc1cc(CCl)ccc1CCl 238589042 VBTBXTDQKRJRAR-UHFFFAOYSA-N 193.048 3.303 50 50 AGGA CCCCCCCOC(=O)Cl 2522846 SATRZZYUXUGZIE-UHFFFAOYSA-N 178.659 3.332 50 50 AGGA Fc1cc(Cl)cc(CCl)c1 85483134 XKFGZKBYLFDLMS-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA in-vitro CC(C)(C)c1cncc(CCl)c1 197047667 ACNCHZGPIUUBBZ-UHFFFAOYSA-N 183.682 3.118 50 50 AGGA CC1(C)OP(Cl)OC1(C)C 100374057 WGPCXYWWBFBNSS-UHFFFAOYSA-N 182.587 3.056 50 50 AGGA OCCCCCCCCCCCl 2504428 OTUSESJECXGMIV-UHFFFAOYSA-N 192.730 3.338 50 50 AGGA COc1ccc(Cl)cc1CCl 335490 UWRGQGVLSLNMLG-UHFFFAOYSA-N 191.057 3.087 50 50 AGGA FC(F)(F)C[C@@](F)(Cl)CCl 64370146 GHLHNHAHGITUST-VKHMYHEASA-N 198.974 3.082 50 50 AGGA in-vitro CCOC(O[Si](C)(C)C)=C(C)C 169748376 ALADLYHTLGGECZ-UHFFFAOYSA-N 188.343 3.126 50 50 AGGA O=C(Cl)c1cccc2ccccc12 1700213 NSNPSJGHTQIXDO-UHFFFAOYSA-N 190.629 3.219 50 50 AGGA FC(F)(F)C[C@](F)(Cl)CCl 64370147 GHLHNHAHGITUST-GSVOUGTGSA-N 198.974 3.082 50 50 AGGA in-vitro ClCCCCOCCCCCl 1634258 PVBMXMKIKMJQRK-UHFFFAOYSA-N 199.121 3.041 50 50 AGGA in-vitro Cc1ccc(F)c(F)c1CCl 263623450 HOXADPRCODEGOD-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA ClC[C@@H](Cl)c1ccccc1 2039978 GCXHSBQTVXCWBK-MRVPVSSYSA-N 175.058 3.205 50 50 AGGA BrCC=Cc1ccccc1 1857775748 RUROFEVDCUGKHD-UHFFFAOYSA-N 197.075 3.095 50 50 AGGA C[Si](C)(C)C(Cl)[Si](C)(C)C 170155991 XNJGZHVYPBNLEB-UHFFFAOYSA-N 194.854 3.349 50 50 AGGA ClCc1cc(-c2ccccc2)on1 1398573 MLJJRVMANUGETQ-UHFFFAOYSA-N 193.633 3.080 50 50 AGGA in-vitro Cl[C@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 100809568 SAGBRHVHDRVQCK-SHGARLFGSA-N 184.710 3.440 50 50 AGGA CC(C)(C)c1csc(CCl)n1 45205805 VDDNJXBCUCGCPN-UHFFFAOYSA-N 189.711 3.179 50 50 AGGA in-vitro C=C1[C@@H]2C[C@H]([C@H](Cl)C2)C1(C)C 216254209 PBVQWHZVWMIXOR-IWSPIJDZSA-N 170.683 3.216 50 50 AGGA Fc1cccc(C(Cl)Cl)c1 1690422 MVRCPAOYPLZMLB-UHFFFAOYSA-N 179.021 3.302 50 50 AGGA in-vitro Fc1ccc(N=C=S)c(Cl)c1 2506726 JJFVJADZDGFVMQ-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA in-vitro Fc1cc(Cl)ccc1N=C=S 2506727 YIIRTODHWQCPPW-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA CO[Si](C)(C)C1CCCCC1 196311560 PDFVBOBULUSKAW-UHFFFAOYSA-N 172.344 3.172 50 50 AGGA FC(F)(F)c1ccccc1CCl 2539279 BBXDMCQDLOCXRA-UHFFFAOYSA-N 194.583 3.444 50 50 AGGA in-vitro Cc1c(F)cc(CCl)cc1F 263624001 MMZMSURBEYFZSI-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA FC(F)(F)c1ccc(CCl)cc1 166037 MCHDHQVROPEJJT-UHFFFAOYSA-N 194.583 3.444 50 50 AGGA in-vitro [C-]#[N+][C@@H](C)c1cccc(Cl)c1 100000351 RAKYTUZLSSGANO-ZETCQYMHSA-N 165.623 3.320 50 50 AGGA in-vitro CCCCCCCBr 59177036 LSXKDWGTSHCFPP-UHFFFAOYSA-N 179.101 3.352 50 50 AGGA ClCc1nc2ccccc2s1 1735561 SERUZNHRWBXDOX-UHFFFAOYSA-N 183.663 3.035 50 50 AGGA in-vitro C[C@H](Br)Cc1ccccc1 56961557 NVYOCAOZCSNIHR-QMMMGPOBSA-N 199.091 3.013 50 50 AGGA in-vitro C=Cc1ccc(CCl)cc1 1995284 ZRZHXNCATOYMJH-UHFFFAOYSA-N 152.624 3.068 50 50 AGGA in-vitro CCCC(Cl)CCC 2011438 MGSGWAXIEMEWCQ-UHFFFAOYSA-N 134.650 3.194 50 50 AGGA CCC(C)(C)OOC(C)(C)CC 2023317 JJRDRFZYKKFYMO-UHFFFAOYSA-N 174.284 3.312 50 50 AGGA CC[C@H](C)c1ccc(N=C=O)cc1 6791484 SSMJMZXHYWSCET-VIFPVBQESA-N 175.231 3.167 50 50 AGGA O=C(Cl)c1ccc2sccc2c1 2540105 YICARPJDZQGVQC-UHFFFAOYSA-N 196.658 3.280 50 50 AGGA CC(C)(C)CC(C)(C)N=C=S 1692460 KUGHMFIBHMZICO-UHFFFAOYSA-N 171.309 3.304 50 50 AGGA in-vitro Cc1csc(C(=O)Cl)c1Cl 2563868 XORPNWMUXJSVRL-UHFFFAOYSA-N 195.070 3.089 50 50 AGGA C=CCCCCCCCl 2567402 LYNCRGYDKRNBAB-UHFFFAOYSA-N 146.661 3.362 50 50 AGGA C[C@@H]1CCC[C@H](CBr)C1 83822165 BGOJDDZASWXFTE-SFYZADRCSA-N 191.112 3.208 50 50 AGGA in-vitro CSc1ccc(N=C=S)cc1 152316 CEBAJHCAFXYWNT-UHFFFAOYSA-N 181.285 3.143 50 50 AGGA in-vitro CO[C@@H](CCCl)c1ccccc1 1693785 XXYMJFXCBAUDMV-JTQLQIEISA-N 184.666 3.003 50 50 AGGA in-vitro Fc1ccc(N=C=S)cc1Cl 153303 BUVRIIKIGKFOKD-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA in-vitro C=C(O[Si](C)(C)C)C(C)(C)C 170155355 PEHJULPJEVIIFJ-UHFFFAOYSA-N 172.344 3.398 50 50 AGGA in-vitro C[Si](C)(C)OC1=CCCC=C1 170157989 WPIRVUXAMPRMAY-UHFFFAOYSA-N 168.312 3.072 50 50 AGGA CSc1ccccc1CCl 11848540 JAKXLOFPUFLDDK-UHFFFAOYSA-N 172.680 3.147 50 50 AGGA in-vitro Cc1ccccc1OCCCCCl 1701849 GADHSOUSWKQCEU-UHFFFAOYSA-N 198.693 3.393 50 50 AGGA in-vitro CCCCC/C(C)=C/C#N 71773117 FUENNFCTVMOSSO-VQHVLOKHSA-N 137.226 3.037 50 50 AGGA CSc1ccc(CCl)cc1 1845602 VWVZFHRDLPHBEG-UHFFFAOYSA-N 172.680 3.147 50 50 AGGA in-vitro O=C(Cl)c1ccc2ccccc2c1 1700214 XNLBCXGRQWUJLU-UHFFFAOYSA-N 190.629 3.219 50 50 AGGA in-vitro N#Cc1ccccc1C(Cl)Cl 100072305 WASRSQYJNVCGFU-UHFFFAOYSA-N 186.041 3.034 50 50 AGGA Cc1ccc(CBr)c(C)c1 2518333 WGLUZJWOTTXZIC-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA O=C(Cl)c1ccc(C(F)F)cc1 141565332 UTBZKLFVSNRNEE-UHFFFAOYSA-N 190.576 3.003 50 50 AGGA C[C@H](CBr)c1ccccc1 2045532 XJWVCWQKZQENDS-MRVPVSSYSA-N 199.091 3.185 50 50 AGGA Cl[C@H]1CCC[C@@H](Cl)CC1 100993832 QQFAMJSRDUOBQG-KNVOCYPGSA-N 167.079 3.165 50 50 AGGA Cc1ccc(C(=O)Cl)c(Cl)c1 34452028 LTFBRIUWZRVMBV-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA Cc1cc(C)c(CCl)cc1C 2172057 YHMFTAUOYLECGZ-UHFFFAOYSA-N 168.667 3.351 50 50 AGGA O=C/C=C/C=C/c1ccc(Cl)cc1 2555560 YWYSVXKRVAAIPY-ZPUQHVIOSA-N 192.645 3.108 50 50 AGGA in-vitro Cl[C@@H]1CC2C[C@H]3CC1C[C@@H](C2)C3 71782787 SAGBRHVHDRVQCK-QNDJDPKUSA-N 184.710 3.440 50 50 AGGA [N-]=[N+]=Nc1ccc(N=C=S)cc1 31541227 XMPGXADJZXSISQ-UHFFFAOYSA-N 176.204 3.363 50 50 AGGA C[C@](F)(Cl)[C@H](Cl)C(F)(F)F 71790202 XNTBVWMRVVAYGK-STHAYSLISA-N 198.974 3.081 50 50 AGGA in-vitro COP(Cl)N(C(C)C)C(C)C 72399737 VOVWQRQDSCYAEA-UHFFFAOYSA-N 197.646 3.217 50 50 AGGA in-vitro CCO[Si](CC)(CC)CC 169746936 DFJDZTPFNSXNAX-UHFFFAOYSA-N 160.333 3.028 50 50 AGGA in-vitro [C-]#[N+][C@H]1C[C@H]2CC[C@]1(C)C2(C)C 100220244 JXDIFNDXWYXQNB-YWVKMMECSA-N 163.264 3.120 50 50 AGGA C[C@@H](Cl)c1ncc(Cl)cc1F 261507733 LPRHNFGADPOLED-SCSAIBSYSA-N 194.036 3.174 50 50 AGGA ClC1=C[C@H]2CC[C@@H](C2)[C@@H]1Cl 100699183 RQQXREWCMYDFMH-HAFWLYHUSA-N 177.074 3.146 50 50 AGGA CCc1cccc(C)c1N=C=S 164806 IPCSOFYQRXYMDN-UHFFFAOYSA-N 177.272 3.292 50 50 AGGA in-vitro S=C=Nc1cccc(N=C=S)c1 1603517 BOLANQNHTGVOMY-UHFFFAOYSA-N 192.268 3.155 50 50 AGGA C/C(=C\C#N)CCc1ccccc1 4956382 QELCXXZZKSRBET-PKNBQFBNSA-N 171.243 3.089 50 50 AGGA ClCc1ccccc1Cl 2504271 BASMANVIUSSIIM-UHFFFAOYSA-N 161.031 3.079 50 50 AGGA in-vitro CCN(CC)P(Cl)Cl 72399691 BPEMCEULJQTJMI-UHFFFAOYSA-N 174.011 3.033 50 50 AGGA CCCSSCCC 1531084 ALVPFGSHPUPROW-UHFFFAOYSA-N 150.312 3.188 50 50 AGGA endogenous,in-man C#C[C@H](C)O[Si](C)(C)C(C)(C)C 170161098 DYUHDPKTGYOFOJ-VIFPVBQESA-N 184.355 3.030 50 50 AGGA Cc1cccc(C)c1N=C=S 164729 UULUECCNPPJFBU-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro S=C(Cl)Sc1ccccc1 389525 XEXIHCWFFNGQDE-UHFFFAOYSA-N 188.704 3.302 50 50 AGGA in-vitro C#CCCO[Si](C)(C)C(C)(C)C 169794804 NUZBJLXXTAOBPH-UHFFFAOYSA-N 184.355 3.032 50 50 AGGA in-vitro [C-]#[N+][C@@H](C)c1ccc(Cl)cc1 95698309 PTCRILROABBUQB-ZETCQYMHSA-N 165.623 3.320 50 50 AGGA in-vitro Fc1ccccc1C(Cl)Cl 1690421 XFAFBKQDEPXWCS-UHFFFAOYSA-N 179.021 3.302 50 50 AGGA Cl[C@@H]1CCC[C@@H](Cl)CC1 100993838 QQFAMJSRDUOBQG-RNFRBKRXSA-N 167.079 3.165 50 50 AGGA CCCCCCC/C=C/C=O 1571216 MMFCJPPRCYDLLZ-CMDGGOBGSA-N 154.253 3.102 50 50 AGGA endogenous,in-man ClCCCCCCBr 1699879 JTYUIAOHIYZBPB-UHFFFAOYSA-N 199.519 3.181 50 50 AGGA in-vitro Fc1ccc(Cl)c(N=C=S)c1 2506746 QABOGYOGBPYGBP-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA C#CCCCO[Si](C)(C)C(C)(C)C 170176611 FZRCJGZEADULEQ-UHFFFAOYSA-N 198.382 3.422 50 50 AGGA CC[C@@H](C)c1ccc(N=C=O)cc1 2509915 SSMJMZXHYWSCET-SECBINFHSA-N 175.231 3.167 50 50 AGGA C[C@](F)(Cl)[C@@H](Cl)C(F)(F)F 71790204 XNTBVWMRVVAYGK-PWNYCUMCSA-N 198.974 3.081 50 50 AGGA in-vitro CCCC[C@H](CC)CCl 2015540 WLVCBAMXYMWGLJ-QMMMGPOBSA-N 148.677 3.442 50 50 AGGA C[C@H](CC#N)O[Si](C)(C)C(C)(C)C 169807102 SHYCTVGWUKGOKM-SECBINFHSA-N 199.370 3.310 50 50 AGGA C[C@H](CC(=O)Cl)CC(C)(C)C 2584576 GEKPNPPFAYJZRD-SSDOTTSWSA-N 176.687 3.214 50 50 AGGA O=C(Cl)Oc1ccc(Cl)cc1 389746 RYWGPCLTVXMMHO-UHFFFAOYSA-N 191.013 3.078 50 50 AGGA in-vitro CCCCC[C@@H](C)Cl 2015918 PTSLUOSUHFGQHV-SSDOTTSWSA-N 134.650 3.194 50 50 AGGA in-vitro C[C@H](Cl)c1ncc(Cl)cc1F 261507732 LPRHNFGADPOLED-BYPYZUCNSA-N 194.036 3.174 50 50 AGGA Cc1cc(F)cc(CCl)c1F 263623833 LCZHIYXDYIGGPD-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA ClP(Cl)[C]1[CH][CH][CH][CH]1 100032789 XRAWTWAJGCCRBU-UHFFFAOYSA-N 165.967 3.139 50 50 AGGA Cc1cc(Cl)ccc1N=C=S 153320 XTYLRVPBHHRTMS-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA in-vitro O=C=Nc1ccc(-c2ccccc2)cc1 2384743 WIRPZDICFIIBRF-UHFFFAOYSA-N 195.221 3.321 50 50 AGGA C[C@H]1C[C@H](N=C=S)CC(C)(C)C1 2162316 JBFADJAHBQLJDX-IUCAKERBSA-N 183.320 3.304 50 50 AGGA ClCc1ccc(CCl)cc1 1669681 ZZHIDJWUJRKHGX-UHFFFAOYSA-N 175.058 3.164 50 50 AGGA in-vitro C[C@H](Br)c1ccccc1 1586376 CRRUGYDDEMGVDY-ZETCQYMHSA-N 185.064 3.143 50 50 AGGA in-vitro Cc1cc(Cl)cc(N=C=S)c1 83315682 TTXWSRCMPLAWRE-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA Cc1cc(Cl)cc(C(=O)Cl)c1 34465157 AMRZUHVOHXAKIW-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA Fc1cccc(Cl)c1N=C=S 15444529 DFQHWRCYXUNZDH-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA C=CCCCCCBr 2381580 GNYDYUQVALBGGZ-UHFFFAOYSA-N 177.085 3.128 50 50 AGGA CSc1ccccc1N=C=S 2390082 SIODOISHDGRELW-UHFFFAOYSA-N 181.285 3.143 50 50 AGGA in-vitro C[Si](C)(C)OC1=CCCCC1 169746553 SBEMOANGDSSPJY-UHFFFAOYSA-N 170.328 3.296 50 50 AGGA in-vitro ClP(Cl)c1ccccc1 38141438 IMDXZWRLUZPMDH-UHFFFAOYSA-N 178.986 3.101 50 50 AGGA in-vitro FS(F)(F)(F)(F)F 245224194 SFZCNBIFKDRMGX-UHFFFAOYSA-N 146.055 3.169 50 50 AGGA fda CCc1cc(CC)cc(C(=O)Cl)c1 36533182 CEVKIWPXUZOANJ-UHFFFAOYSA-N 196.677 3.190 50 50 AGGA CCN(C(=S)Cl)c1ccccc1 2506717 AYNZSEBRNMKJIC-UHFFFAOYSA-N 199.706 3.037 50 50 AGGA CC(C)(CCl)c1ccccc1 1587706 DNXXUUPUQXSUFH-UHFFFAOYSA-N 168.667 3.203 50 50 AGGA in-vitro CCc1cccc(CC)c1C(=O)Cl 39057113 QQRITLYBTVMRHT-UHFFFAOYSA-N 196.677 3.190 50 50 AGGA Fc1c(Cl)cccc1CCl 75925852 YLTYCUOGVPKILN-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA CCCCCCCC/C=C/C=O 1849946 PANBRUWVURLWGY-MDZDMXLPSA-N 168.280 3.492 50 50 AGGA endogenous,in-man C[C@H]1CCC[C@@H](CBr)C1 83822170 BGOJDDZASWXFTE-JGVFFNPUSA-N 191.112 3.208 50 50 AGGA in-vitro CCCCCCC[C@@H](C)N=C=O 2548064 BHXMYHDVDLZHAG-SNVBAGLBSA-N 169.268 3.071 50 50 AGGA Cc1c(F)cc(F)cc1CCl 225374235 HSEAEMQJFUWSQL-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA CCO[Si](C)(C)C(C)(C)C 195785364 BXYXWBBROYOLIG-UHFFFAOYSA-N 160.333 3.028 50 50 AGGA CCc1ccccc1CBr 52204636 MLOYGHJCLXLZTL-UHFFFAOYSA-N 199.091 3.144 50 50 AGGA in-vitro CC(C)[Si](ON)(C(C)C)C(C)C 263623241 FWNMWANNQUCRKJ-UHFFFAOYSA-N 189.375 3.052 50 50 AGGA CC(C)c1cc(C(=O)Cl)cs1 40451414 JEHWKRSHTDZAOW-UHFFFAOYSA-N 188.679 3.251 50 50 AGGA CCC(C#N)=C1CCCCC1 1635553 RGXRNOLFMAWCHZ-UHFFFAOYSA-N 149.237 3.181 50 50 AGGA in-vitro Cl[C@H]1CCC[C@H](Cl)CC1 100993835 QQFAMJSRDUOBQG-BQBZGAKWSA-N 167.079 3.165 50 50 AGGA CC(C)(C)c1nc(CCl)cs1 20216482 GQFSKUWJLINAJD-UHFFFAOYSA-N 189.711 3.179 50 50 AGGA in-vitro CC(C)P(Cl)Cl 60022855 LSMMTQDEKKQXAG-UHFFFAOYSA-N 144.969 3.184 50 50 AGGA BrCCC1CCCCC1 1693262 JRQAAYVLPPGEHT-UHFFFAOYSA-N 191.112 3.352 50 50 AGGA in-vitro CCCCN(CCCC)C(=O)Cl 2560658 OSWBZCCZJXCOGL-UHFFFAOYSA-N 191.702 3.247 50 50 AGGA CCCc1ccc(OC(=O)Cl)cc1 167072563 ZEUJLOMLNOILSZ-UHFFFAOYSA-N 198.649 3.377 50 50 AGGA in-vitro CCCC[C@@H](CC)CCl 1648305 WLVCBAMXYMWGLJ-MRVPVSSYSA-N 148.677 3.442 50 50 AGGA Cc1cc(C)c(/C(C#N)=C/O)c(C)c1 102320492 UKQDVFZLGZUEMW-YRNVUSSQSA-N 187.242 3.034 50 50 AGGA CC[Si](CC)(CC)CCl 169807287 CPODEILXGCHNGV-UHFFFAOYSA-N 164.752 3.273 50 50 AGGA Cc1cccc(CBr)c1C 2518334 UFYRPPWFKLXRQV-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA in-vitro CCCCCC/C=C/C=C/C=O 1850709 UVIUIIFPIWRILL-XBLVEGMJSA-N 166.264 3.268 50 50 AGGA endogenous,in-man ClCc1cncn1C1CCCCC1 19090576 HLYUCVRIWDIZBC-UHFFFAOYSA-N 198.697 3.127 50 50 AGGA Cc1cccc(C(C)(C)C)c1N=C=O 2384712 VCHAHDOWZAYVEM-UHFFFAOYSA-N 189.258 3.260 50 50 AGGA C[C@@H](CC(=O)Cl)CC(C)(C)C 4290267 GEKPNPPFAYJZRD-ZETCQYMHSA-N 176.687 3.214 50 50 AGGA Cc1ccc(Cl)c(C(=O)Cl)c1 34452030 DJBPCOCGEZHKMO-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA Fc1cc(N=C=S)ccc1Cl 3885134 LYQXTPFOLQLDOK-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA ClSC(Cl)(Cl)Cl 95736252 RYFZYYUIAZYQLC-UHFFFAOYSA-N 185.890 3.201 50 50 AGGA CC(C)(C)CC(Cl)Cl 1707970 BLRPQFOUUPCTED-UHFFFAOYSA-N 155.068 3.226 50 50 AGGA in-vitro CC(C)c1ccc(C(=O)Cl)cc1 2574138 LBSYWDTVBUZMCM-UHFFFAOYSA-N 182.650 3.189 50 50 AGGA in-vitro Fc1ccc(CCl)c(Cl)c1 157474 HMIAXVWVTBIGON-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA in-vitro N#C/C(=C\c1ccco1)c1ccccc1 399968 KIVIUFMRHGKARE-FMIVXFBMSA-N 195.221 3.344 50 50 AGGA C[Si](C)(C)C[Si](C)(C)CCl 195767154 WBZTYASEAQTKBK-UHFFFAOYSA-N 194.854 3.350 50 50 AGGA CCCCCCCC/C=C\C=O 100018530 PANBRUWVURLWGY-KTKRTIGZSA-N 168.280 3.492 50 50 AGGA C[SiH](C)CCCCCCCl 201144791 HNMZZHZBUORISK-UHFFFAOYSA-N 178.779 3.272 50 50 AGGA Fc1cc(CCl)ccc1Cl 2559529 ILWFNKLXPUKLEP-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA C[C@@H]1C[C@H](N=C=S)CC(C)(C)C1 2162318 JBFADJAHBQLJDX-BDAKNGLRSA-N 183.320 3.304 50 50 AGGA CCCCCCCCCN=C=O 2509926 DLGUAUVHTOCKTB-UHFFFAOYSA-N 169.268 3.073 50 50 AGGA Cc1cccc(C)c1CCl 1680738 HPVRFWQMBYLJRL-UHFFFAOYSA-N 154.640 3.042 50 50 AGGA in-vitro [C-]#[N+][C@@H](C)c1ccc(C)s1 100000356 KBPDJOFRFMXQOS-ZETCQYMHSA-N 151.234 3.037 50 50 AGGA in-vitro Cc1cc(F)cc(F)c1CCl 263625318 YRPLYWOGUUMGRO-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA CCCCN(CCCl)CCCC 1648950 GWHSVFQLPXJHBX-UHFFFAOYSA-N 191.746 3.127 50 50 AGGA in-vitro S=C=Nc1ccc(N=C=S)cc1 1035 OMWQUXGVXQELIX-UHFFFAOYSA-N 192.268 3.155 50 50 AGGA world CC(C)CC(CC(C)C)=C(C#N)C#N 390993 CUEQSBKVSQSQFG-UHFFFAOYSA-N 190.290 3.422 50 50 AGGA ClC(Cl)c1ccccc1 1586312 CAHQGWAXKLQREW-UHFFFAOYSA-N 161.031 3.163 50 50 AGGA in-vitro Cc1cc(C)c(C=C(C#N)C#N)c(C)c1 42426 QOSQQUHFZLHOBR-UHFFFAOYSA-N 196.253 3.042 50 50 AGGA ClCCCSc1ccccc1 1703044 SBRLITLVSMPPFI-UHFFFAOYSA-N 186.707 3.408 50 50 AGGA C=C(OC)O[Si](C)(C)C(C)(C)C 170172860 UVCCWXJGWMGZAB-UHFFFAOYSA-N 188.343 3.126 50 50 AGGA in-vitro Cc1ccc(N=C=S)cc1Cl 1722142 PQLHTYDGCDDPNU-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA Cc1ccc(/C(Cl)=C/C#N)cc1 34975200 BUCXABHGFYELCE-POHAHGRESA-N 177.634 3.098 50 50 AGGA in-vitro Cc1ccc(N=C=S)cc1C 164212 JFSHJWKBNJMGOK-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro CC(C)CC[C@H](C)Br 57368658 FLXWXUODAGCSPP-ZETCQYMHSA-N 179.101 3.206 50 50 AGGA in-vitro CCCCCC/C=C\C=C/C=O 100291323 UVIUIIFPIWRILL-QRLRYFCNSA-N 166.264 3.268 50 50 AGGA Br[C@H]1CCC=CCCC1 115614310 IFFKVBKJGHTSIQ-QMMMGPOBSA-N 189.096 3.270 50 50 AGGA COc1ccc(Cl)cc1N=C=S 164737 WGLDKQQXEWPFAR-UHFFFAOYSA-N 199.662 3.083 50 50 AGGA in-vitro BrCC1CCC=CCC1 196921793 UHOGRZXRNISVJO-UHFFFAOYSA-N 189.096 3.128 50 50 AGGA CC(C)(C)c1cccc(C(=O)Cl)c1 20357961 GYLMOVQXUVCWLK-UHFFFAOYSA-N 196.677 3.363 50 50 AGGA CC(C)(C)P(=O)(Cl)Cl 95719221 OQUGNSMOWJIYMO-UHFFFAOYSA-N 174.995 3.456 50 50 AGGA Cc1cccc(N=C=S)c1C 164708 VASTZUGVKHOFPE-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro Cc1cc(N=C=S)ccc1Cl 2506728 UNEGWYFKUFWKAZ-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA Cc1c(C(=O)Cl)oc2ccccc12 2388318 QEULGCOIYWPYIL-UHFFFAOYSA-N 194.617 3.120 50 50 AGGA in-vitro [C-]#[N+][C@H](C)c1ccc(C)s1 100000355 KBPDJOFRFMXQOS-SSDOTTSWSA-N 151.234 3.037 50 50 AGGA in-vitro O=C(Cl)Sc1ccccc1 394908 HBEFYGYBMKPNSZ-UHFFFAOYSA-N 172.636 3.138 50 50 AGGA ClCc1cnc(Cl)cc1Cl 2599087 PZHIYZLLIBBPFK-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA CCCCCCCC(=O)OCCl 101367010 JRCUJOMLYAQHDP-UHFFFAOYSA-N 192.686 3.086 50 50 AGGA Fc1c(Cl)cccc1N=C=S 2513230 KXLASHWNSHAULP-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA C[Si](C)(C)C#CCCCCCl 196822155 CZAWKVDCACQTOM-UHFFFAOYSA-N 188.774 3.276 50 50 AGGA CC(C)SSC(C)C 1674078 LZAZXBXPKRULLB-UHFFFAOYSA-N 150.312 3.185 50 50 AGGA endogenous,in-man CC1CCC(CBr)CC1 83137773 CGJQBQWGDRNEDA-UHFFFAOYSA-N 191.112 3.208 50 50 AGGA in-vitro Cc1ccc(C)c(N=C=S)c1 164710 RCBXZRJVMSWGAO-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro ClCc1cccc(CCl)c1 1627096 GRJWOKACBGZOKT-UHFFFAOYSA-N 175.058 3.164 50 50 AGGA C[Si](C)(C)OCc1ccccc1 195781176 AOKMFXQCRBQJOP-UHFFFAOYSA-N 180.323 3.038 50 50 AGGA in-vitro Cc1cc(CCl)c2ccccc2n1 9189802 GRCWGPJQMVGBNY-UHFFFAOYSA-N 191.661 3.282 50 50 AGGA in-vitro CCCCCCC[C@H](C)N=C=O 2548073 BHXMYHDVDLZHAG-JTQLQIEISA-N 169.268 3.071 50 50 AGGA CCCCCCCN=C=S 2390123 LIPUQNPCPLDDBO-UHFFFAOYSA-N 157.282 3.060 50 50 AGGA Cc1cc(C)cc(CBr)c1 2560386 QXDHXCVJGBTQMK-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA in-vitro C=C1[C@H]2C[C@H](Cl)[C@@H](C2)C1(C)C 104241138 PBVQWHZVWMIXOR-HLTSFMKQSA-N 170.683 3.216 50 50 AGGA C[C@@H](N=C=O)c1cccc2ccccc12 2242750 GONOHGQPZFXJOJ-SNVBAGLBSA-N 197.237 3.237 50 50 AGGA in-vitro Cc1cc(C)c(CCl)c(C)c1 1598583 UNRGEIXQCZHICP-UHFFFAOYSA-N 168.667 3.351 50 50 AGGA in-vitro CCCCC[C@@H](C)N=C=S 2548031 UPTLUDLHIIYPNC-MRVPVSSYSA-N 157.282 3.058 50 50 AGGA in-vitro BrCCCc1ccccc1 1720163 XMZQWZJMTBCUFT-UHFFFAOYSA-N 199.091 3.014 50 50 AGGA in-vitro Cc1cccc(OCCCCCl)c1 1701850 FVBUVUOPHWUVCR-UHFFFAOYSA-N 198.693 3.393 50 50 AGGA in-vitro S=C=NC12CC3CC(CC(C3)C1)C2 154492 YPKFLUARLJRPQM-UHFFFAOYSA-N 193.315 3.058 50 50 AGGA in-vitro C[C@@](F)(Cl)[C@H](Cl)C(F)(F)F 71790201 XNTBVWMRVVAYGK-HRFVKAFMSA-N 198.974 3.081 50 50 AGGA in-vitro S=C=NC1CCCCCCC1 4254116 MHPKAOOPCYGVPY-UHFFFAOYSA-N 169.293 3.202 50 50 AGGA in-vitro CCCCCCCCl 2011435 DZMDPHNGKBEVRE-UHFFFAOYSA-N 134.650 3.196 50 50 AGGA in-vitro C[C@@H](CC#N)O[Si](C)(C)C(C)(C)C 169807101 SHYCTVGWUKGOKM-VIFPVBQESA-N 199.370 3.310 50 50 AGGA CCc1ccc(CBr)cc1 57368733 YYPPFEKHXPADAV-UHFFFAOYSA-N 199.091 3.144 50 50 AGGA in-vitro Cc1c(F)ccc(F)c1CCl 263623078 DLWJWURHURJSCM-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA CCCCC[C@@H](C)Br 1718568 HLAUCEOFCOXKNF-SSDOTTSWSA-N 179.101 3.350 50 50 AGGA CC(C)(C)[Si](C)(C)OCCl 197191725 IYLFKXATVSYTQV-UHFFFAOYSA-N 180.751 3.205 50 50 AGGA Cc1ccc(N=C=S)c(Cl)c1 153322 UIZZXGXTVVWRED-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA in-vitro N#CSc1ccc(Cl)cc1F 97743313 RPYXTRBSPGXKGT-UHFFFAOYSA-N 187.626 3.052 50 50 AGGA Cc1ccc(CCl)cc1C 1691294 UBQRAAXAHIKWRI-UHFFFAOYSA-N 154.640 3.042 50 50 AGGA in-vitro ClCc1ccc(Cl)s1 2539266 MQTKXCOGYOYAMW-UHFFFAOYSA-N 167.060 3.140 50 50 AGGA in-vitro CC1=CC(=C(C#N)C#N)CC(C)(C)C1 1716007 QTUUBOZSGQFLRZ-UHFFFAOYSA-N 186.258 3.096 50 50 AGGA in-vitro O=C(Cl)c1cc2ccccc2s1 2169151 DNGLRCHMGDDHNC-UHFFFAOYSA-N 196.658 3.280 50 50 AGGA in-vitro Cc1cnc(CCl)c(C)c1Cl 45672835 BAIWBDZQCQHMJV-UHFFFAOYSA-N 190.073 3.091 50 50 AGGA ClCCc1ccc(Cl)cc1 2507820 KMXUKZCMNKLUTF-UHFFFAOYSA-N 175.058 3.121 50 50 AGGA in-vitro Cc1cccc(Cl)c1C(=O)Cl 36533205 NPRWNQSMJBAKCL-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA in-vitro ClCSCc1ccccc1 1559101 UMFDSFPDTLREFS-UHFFFAOYSA-N 172.680 3.116 50 50 AGGA in-vitro C/C=C/C(C)=C/O[Si](C)(C)C 195995483 KCWJPELNBSKTNR-BLHCBFLLSA-N 170.328 3.318 50 50 AGGA Cc1ccc(OCCCCCl)cc1 1701851 VWDLBAQKWPLCJR-UHFFFAOYSA-N 198.693 3.393 50 50 AGGA in-vitro S=C=Nc1cccc(Cl)c1 167195 WGXCKFMVBAOIFH-UHFFFAOYSA-N 169.636 3.074 50 50 AGGA in-vitro CO[C@H](CCCl)c1ccccc1 2043709 XXYMJFXCBAUDMV-SNVBAGLBSA-N 184.666 3.003 50 50 AGGA in-vitro Cc1ccc(C)c(CBr)c1 2518331 DHJPEGRMZQBUMM-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA in-vitro Cc1oc(-c2ccccc2)cc1N=C=O 158811 LVNIEPBRJLDJHU-UHFFFAOYSA-N 199.209 3.222 50 50 AGGA in-vitro Cc1ccc2cccnc2c1CCl 958528384 QPPQZWGLMSUSKC-UHFFFAOYSA-N 191.661 3.282 50 50 AGGA Cc1ccc(Cl)c(CCl)c1 111355327 PYEZGJNZDIRIIM-UHFFFAOYSA-N 175.058 3.387 50 50 AGGA Cc1cc(C)c(N=C=S)c(C)c1 164716 KKYMYPLVBCVDPL-UHFFFAOYSA-N 177.272 3.346 50 50 AGGA in-vitro ClCc1ccccc1CCl 330702 FMGGHNGKHRCJLL-UHFFFAOYSA-N 175.058 3.164 50 50 AGGA in-vitro CCCCCCC/C=C\C=O 85617945 MMFCJPPRCYDLLZ-HJWRWDBZSA-N 154.253 3.102 50 50 AGGA O=CC1=C(c2ccccc2)CCCC1 196821464 WUSBCDJPOOAXFJ-UHFFFAOYSA-N 186.254 3.213 50 50 AGGA [C-]#[N+][C@H](C)c1cccc(Cl)c1 100000352 RAKYTUZLSSGANO-SSDOTTSWSA-N 165.623 3.320 50 50 AGGA in-vitro CCCCCCCCCCN=C=O 100312003 XFEWMFDVBLLXFE-UHFFFAOYSA-N 183.295 3.463 50 50 AGGA CC1=C(C(=O)Cl)C(C)(C)CCC1 4567058 PHDUATRNBSIUJM-UHFFFAOYSA-N 186.682 3.278 50 50 AGGA ClCc1ccc(Cl)nc1Cl 21985257 CMPPTKONDXHDBF-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA ClCc1ncc(-c2ccccc2)o1 3165542 UCLTZKFBJAFGCD-UHFFFAOYSA-N 193.633 3.080 50 50 AGGA in-vitro O=C/C(=C\c1ccco1)c1ccccc1 1850322 JPESOGFYFXAURP-FMIVXFBMSA-N 198.221 3.019 50 50 AGGA O=C(Cl)CCC1CCCCC1 2539589 JUADTOTVJUYCRQ-UHFFFAOYSA-N 174.671 3.112 50 50 AGGA N#CC1(CCCCCl)CCC1 675050387 SNTVDHDUTPRJGC-UHFFFAOYSA-N 171.671 3.089 50 50 AGGA Cc1c(Cl)cccc1C(=O)Cl 67800096 MTTVMWJGVXXDFM-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA Cc1cccc(C)c1CBr 54962316 PSRARXVEBZQEML-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA in-vitro Cc1c(Cl)cccc1N=C=S 153304 ZXEZATIRZLJXFU-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA in-vitro C[C@@H]1CCC[C@@H](CBr)C1 83822168 BGOJDDZASWXFTE-HTQZYQBOSA-N 191.112 3.208 50 50 AGGA in-vitro CCCCC[C@H](C)N=C=S 2528105 UPTLUDLHIIYPNC-QMMMGPOBSA-N 157.282 3.058 50 50 AGGA in-vitro CCCC(=C(C#N)C#N)c1ccccc1 396803 JALGCHVDKVHJID-UHFFFAOYSA-N 196.253 3.287 50 50 AGGA FC(F)(F)c1cccc(CCl)c1 159224 XGASTRVQNVVYIZ-UHFFFAOYSA-N 194.583 3.444 50 50 AGGA Cc1ccc(C(=O)CCCCl)cc1 1635549 FUHGFUBJUUFMSF-UHFFFAOYSA-N 196.677 3.197 50 50 AGGA in-vitro C[C@@H](Br)Cc1ccccc1 2242575 NVYOCAOZCSNIHR-MRVPVSSYSA-N 199.091 3.013 50 50 AGGA in-vitro CC(C)c1ccc(C(=O)CCl)cc1 3887906 PIXDFPQCRLECPL-UHFFFAOYSA-N 196.677 3.232 50 50 AGGA in-vitro CC(C)C/C=C(/C=O)c1ccccc1 2384620 YURDCJXYOLERLO-LCYFTJDESA-N 188.270 3.315 50 50 AGGA endogenous,in-man C[C@@](F)(Cl)[C@@H](Cl)C(F)(F)F 71790203 XNTBVWMRVVAYGK-GBXIJSLDSA-N 198.974 3.081 50 50 AGGA in-vitro [C-]#[N+][C@H](C)c1ccc(Cl)cc1 95698310 PTCRILROABBUQB-SSDOTTSWSA-N 165.623 3.320 50 50 AGGA in-vitro ClCc1ccc(Cl)cc1 559400 JQZAEUFPPSRDOP-UHFFFAOYSA-N 161.031 3.079 50 50 AGGA in-vitro Cc1ccc(C)c(CCl)c1 1720162 PECXPZGFZFGDRD-UHFFFAOYSA-N 154.640 3.042 50 50 AGGA in-vitro ClCc1cc(C2CCCCC2)no1 19090483 GCAUWBAOTYXXGO-UHFFFAOYSA-N 199.681 3.461 50 50 AGGA in-vitro Cc1cc(F)c(F)c(CCl)c1 263624253 OSFXCGFDKYAQNE-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA CCCCc1ccc(C(=O)Cl)cc1 2140820 OUOWCSJYDCPVDM-UHFFFAOYSA-N 196.677 3.408 50 50 AGGA in-vitro ClC1=C[C@H]2CC[C@@H](C2)[C@H]1Cl 100353481 RQQXREWCMYDFMH-VMHSAVOQSA-N 177.074 3.146 50 50 AGGA CP(Cl)C(C)(C)C 101772786 YNWFXQGJLFOCOJ-UHFFFAOYSA-N 138.578 3.050 50 50 AGGA [C-]#[N+][C@@H]1C[C@H]2CC[C@]1(C)C2(C)C 100000367 JXDIFNDXWYXQNB-KKZNHRDASA-N 163.264 3.120 50 50 AGGA Cc1ccc(CBr)cc1C 57758612 ISFQLPGWXMGYKM-UHFFFAOYSA-N 199.091 3.198 50 50 AGGA in-vitro Cc1cc(C)cc(N=C=S)c1 4255654 DSMXCADWIFIJEX-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro C[C@H]1CCC[C@H](CBr)C1 83822166 BGOJDDZASWXFTE-YUMQZZPRSA-N 191.112 3.208 50 50 AGGA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Cl)C2 100939228 XXZAOMJCZBZKPV-NRPADANISA-N 172.699 3.440 50 50 AGGA CCCc1cc(C(=O)Cl)cs1 40451413 RTSDAWMEIVUMFX-UHFFFAOYSA-N 188.679 3.080 50 50 AGGA C#C[C@@H](C)O[Si](C)(C)C(C)(C)C 170161100 DYUHDPKTGYOFOJ-SECBINFHSA-N 184.355 3.030 50 50 AGGA O=CC1=C(Cl)CCCCCC1 134113121 KNTSLHNQQZVCEM-UHFFFAOYSA-N 172.655 3.032 50 50 AGGA in-vitro Cc1c(CCl)ccc(F)c1F 263623598 IWPVBKXNYAFVRH-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA ClCCCCc1ccccc1 2384753 FLLZCZIHURYEQP-UHFFFAOYSA-N 168.667 3.248 50 50 AGGA in-vitro C[C@@H](Br)c1ccccc1 2034652 CRRUGYDDEMGVDY-SSDOTTSWSA-N 185.064 3.143 50 50 AGGA in-vitro Cc1ccc(N=C=S)c(C)c1 164711 HOHSBFCSOARUBF-UHFFFAOYSA-N 163.245 3.038 50 50 AGGA in-vitro CCc1cccc(C(C)C)c1N=C=O 2384714 TVTUCESWFCLZQK-UHFFFAOYSA-N 189.258 3.340 50 50 AGGA Cc1cc(F)c(F)cc1CCl 263623938 LYWAMPCDZPWZGN-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA CC(C)c1ccc(C=C(C#N)C#N)cc1 292487 DYJYUYXFBQWCCU-UHFFFAOYSA-N 196.253 3.241 50 50 AGGA COc1ccc(N=C=S)cc1Cl 11802429 VEUNXTRDWRHQGO-UHFFFAOYSA-N 199.662 3.083 50 50 AGGA in-vitro Cc1ccc(SCCl)cc1 1420772 VFQYMJYUSRAJCZ-UHFFFAOYSA-N 172.680 3.283 50 50 AGGA in-vitro CC[C@H](C)c1ccccc1N=C=O 12957521 WJDNRCCJBHKDTR-VIFPVBQESA-N 175.231 3.167 50 50 AGGA N#C/C=C(\Cl)c1ccc(Cl)cc1 159935 HAOPARUBVPVOCT-UITAMQMPSA-N 198.052 3.443 50 50 AGGA in-vitro O=C=Nc1ccccc1-c1ccccc1 152297 IHHUGFJSEJSCGE-UHFFFAOYSA-N 195.221 3.321 50 50 AGGA in-vitro BrC1CCCCCCC1 49952246 KFKLBMQLKLKHLU-UHFFFAOYSA-N 191.112 3.494 50 50 AGGA Cc1cc(CCl)cc(F)c1F 263623565 INOSCXXRPKBHCY-UHFFFAOYSA-N 176.593 3.012 50 50 AGGA Cc1ccc(Cl)cc1C(=O)Cl 34382448 WKSLUZTZBSDWDE-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA Fc1ccc(Cl)cc1N=C=S 164929 RUASREJPMXNHLF-UHFFFAOYSA-N 187.626 3.213 50 50 AGGA in-vitro O=C(Cl)c1csc2ccccc12 2582864 GSMXWLPUJAYDHX-UHFFFAOYSA-N 196.658 3.280 50 50 AGGA in-vitro N#C[C@@H](CCCCl)c1ccccc1 44125515 IVBHLQNLPKKBLR-LLVKDONJSA-N 193.677 3.313 50 50 AGGA Cc1cccc(C(C)C)c1N=C=O 2566254 PGHDAVZHFWFZJK-UHFFFAOYSA-N 175.231 3.086 50 50 AGGA in-vitro C[C@H](N=C=O)c1cccc2ccccc12 2597064 GONOHGQPZFXJOJ-JTQLQIEISA-N 197.237 3.237 50 50 AGGA in-vitro Cc1cccc(C(=O)Cl)c1Cl 67800100 FUUCTBPASNZPKE-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA BrC1CCCCCC1 49952229 LOXORFRCPXUORP-UHFFFAOYSA-N 177.085 3.104 50 50 AGGA C[C@@H]1C[C@@H](N=C=S)CC(C)(C)C1 4775503 JBFADJAHBQLJDX-RKDXNWHRSA-N 183.320 3.304 50 50 AGGA ClCc1csc(-c2ccco2)n1 4769706 GGBVJLIWOXIYQO-UHFFFAOYSA-N 199.662 3.142 50 50 AGGA in-vitro Cc1cc(C)c(CCl)c(C)c1O 3075546 VBICPCDXWOGCSQ-UHFFFAOYSA-N 184.666 3.056 50 50 AGGA C=C(C)CC(C)(CCl)CCl 101173377 ZMSXEQLDCKEKDH-UHFFFAOYSA-N 181.106 3.437 50 50 AGGA Cc1cc(C(=O)Cl)ccc1Cl 39383377 NECBSSKNQDXVKN-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA ClCc1cc(Cl)cnc1Cl 43220557 ODXNCONDDGYVIA-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA in-vitro ClCCSc1ccccc1 1677372 QDXIHHOPZFCEAP-UHFFFAOYSA-N 172.680 3.018 50 50 AGGA in-vitro BrC/C=C/c1ccccc1 1718836 RUROFEVDCUGKHD-QPJJXVBHSA-N 197.075 3.095 50 50 AGGA in-vitro ClCc1cc(Cl)nc(Cl)c1 161963 UYBVOPLURVHJOX-UHFFFAOYSA-N 196.464 3.127 50 50 AGGA in-vitro CCCCCCCCN=C=S 2168504 YEZHGQZHWKJPCM-UHFFFAOYSA-N 171.309 3.450 50 50 AGGA in-vitro Br[C@@H]1CCC=CCCC1 115614312 IFFKVBKJGHTSIQ-MRVPVSSYSA-N 189.096 3.270 50 50 AGGA Cc1ccc(C(=O)Cl)cc1Cl 37594038 GANDSBWEBNXLMG-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA CCC(C)(C)CCCl 2392208 WNSWEMWOYMXOIK-UHFFFAOYSA-N 134.650 3.052 50 50 AGGA in-vitro Cc1ccc(Cl)cc1N=C=S 164742 VDBDGAPNWNWUSA-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA in-vitro CC(C)[Si](O)(C(C)C)C(C)C 170154551 MQNNNLJCDJBERF-UHFFFAOYSA-N 174.360 3.154 50 50 AGGA Fc1cccc(Cl)c1CCl 157477 MJGOLNNLNQQIHR-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA Cc1cccc(Cl)c1N=C=S 164773 MLQPKPCDKLACIG-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA in-vitro Cc1cc(Cl)ccc1C(=O)Cl 36533207 ZKGMMYWJFPYTGQ-UHFFFAOYSA-N 189.041 3.027 50 50 AGGA CCCCCc1ccc(N=C=O)cc1 2526513 PWOKMYGXLFAPHI-UHFFFAOYSA-N 189.258 3.387 50 50 AGGA Cc1ccc(Cl)c(N=C=S)c1 71792231 UTIJPISSCPYYOL-UHFFFAOYSA-N 183.663 3.383 50 50 AGGA CCCCCCCC(=O)Cl 2041059 REEZZSHJLXOIHL-UHFFFAOYSA-N 162.660 3.112 50 50 AGGA Fc1cc(Cl)ccc1CCl 2530004 CMGAVHMLDNAXBU-UHFFFAOYSA-N 179.021 3.218 50 50 AGGA in-vitro C1CC(SSC2CCC2)C1 118278361 ZGYPZUPINIWMQY-UHFFFAOYSA-N 174.334 3.473 50 50 AGGA Cc1ccc(CCl)c(C)c1 1596348 BETNPSBTDMBHCZ-UHFFFAOYSA-N 154.640 3.042 50 50 AGGA C[C@H]1C[C@@H](N=C=S)CC(C)(C)C1 2162313 JBFADJAHBQLJDX-DTWKUNHWSA-N 183.320 3.304 50 50 AGGA CCCCc1ccc(N=C=O)c(C)c1 2570626 ZIDVZMFYBGXIBH-UHFFFAOYSA-N 189.258 3.305 50 50 AGGA in-vitro CC(C)CC[C@@H](C)Br 57368655 FLXWXUODAGCSPP-SSDOTTSWSA-N 179.101 3.206 50 50 AGGA in-vitro CO[C@H](CCCl)c1ccc(C)cc1 2043707 BRGBFUVDFKKJQK-LLVKDONJSA-N 198.693 3.311 50 50 AGGA in-vitro C=C(CCl)C[Si](C)(C)C 170153906 CQXWCEVXNRHUSQ-UHFFFAOYSA-N 162.736 3.120 50 50 AGGA Fc1ccc(C(Cl)Cl)cc1 1690423 MFIOEEWGBMJNGG-UHFFFAOYSA-N 179.021 3.302 50 50 AGGA in-vitro ClCCC=C(C1CC1)C1CC1 1638507 VZHMUSDBQCLUNB-UHFFFAOYSA-N 170.683 3.362 50 50 AGGA S=C=NCc1cccc2ccccc12 1723107 JJMDUNWYBZCIKZ-UHFFFAOYSA-N 199.278 3.443 50 50 AGGA in-vitro Cc1cc(C)c(C(=O)CCl)c(C)c1 1719264 ALJRYGQLPCEFKO-UHFFFAOYSA-N 196.677 3.033 50 50 AGGA in-vitro ClCc1cccc(Cl)c1 164429 DDGRAFHHXYIQQR-UHFFFAOYSA-N 161.031 3.079 50 50 AGGA in-vitro Fc1cc(CCl)c(F)cc1Cl 118169781 NHDGPHLLIJPRSY-UHFFFAOYSA-N 197.011 3.357 50 50 AGGA C=CCO[Si](C)(C)C(C)(C)C 169744478 DHWVPYLVNAKSEU-UHFFFAOYSA-N 172.344 3.194 50 50 AGGA ClCC12CC3CC(CC(C3)C1)C2 2641091 VZUOFLCVOCPUCM-UHFFFAOYSA-N 184.710 3.442 50 50 AGGA N#CSCc1ccccc1Cl 1728407 BEQHMRYBIXNFTP-UHFFFAOYSA-N 183.663 3.054 50 50 AGGA in-vitro ClC[C@H](Cl)c1ccccc1 2039979 GCXHSBQTVXCWBK-QMMMGPOBSA-N 175.058 3.205 50 50 AGGA CC(C)OP(Cl)Cl 135850954 RCWBYEHBGCMDFC-UHFFFAOYSA-N 160.968 3.116 50 50 AGGA CSc1cccc(N=C=S)c1 2168489 IHKAGFVCXPFGRP-UHFFFAOYSA-N 181.285 3.143 50 50 AGGA biogenic,in-vitro S=C=Nc1ccccc1Cl 164692 DASSPOJBUMBXLU-UHFFFAOYSA-N 169.636 3.074 50 50 AGGA in-vitro [C-]#[N+]C(C)(C)CC(C)(C)C 95731554 YVPXQMYCTGCWBE-UHFFFAOYSA-N 139.242 3.120 50 50 AGGA N#C[C@H](CCCCl)c1ccccc1 44125511 IVBHLQNLPKKBLR-NSHDSACASA-N 193.677 3.313 50 50 AGGA CC(C)P(Cl)C(C)C 95719219 JZPDBTOWHLZQFC-UHFFFAOYSA-N 152.605 3.439 50 50 AGGA in-vitro CCC(=O)c1ccc(N=C=S)cc1 71774366 GAPARYKSAWEAAI-UHFFFAOYSA-N 191.255 3.014 50 50 AGGA ClCCCCCCCl 1690413 OVISMSJCKCDOPU-UHFFFAOYSA-N 155.068 3.024 50 50 AGGA in-vitro O=C(F)OC12CC3CC(CC(C3)C1)C2 388675 PNLZKVOKOVFGMZ-UHFFFAOYSA-N 198.237 3.061 50 50 AGGA CCCCC[C@H](C)Cl 2015919 PTSLUOSUHFGQHV-ZETCQYMHSA-N 134.650 3.194 50 50 AGGA in-vitro CO[C@@H](CCCl)c1ccc(C)cc1 1693787 BRGBFUVDFKKJQK-NSHDSACASA-N 198.693 3.311 50 50 AGGA in-vitro CC1(C)[C@H]2CC[C@@]1(C)[C@H](Cl)C2 100355301 XXZAOMJCZBZKPV-XKSSXDPKSA-N 172.699 3.440 50 50 AGGA CCCCC[C@H](C)Br 2039056 HLAUCEOFCOXKNF-ZETCQYMHSA-N 179.101 3.350 50 50 AGGA C/C(C=O)=C/c1ccc(C(C)C)cc1 1845635 YCAMGBSPHGCQDC-FLIBITNWSA-N 188.270 3.412 50 50 AGGA CC(C)CC=C(C=O)c1ccccc1 1857743048 YURDCJXYOLERLO-UHFFFAOYSA-N 188.270 3.315 50 50 AGGA