smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features ClCc1coc(-c2cccs2)n1 3410595 UOMYYMAMKHZVSG-UHFFFAOYSA-N 199.662 3.142 50 40 AGGB in-vitro CCCC[C@H](CC)CN=C=S 4218553 ZYEYDQLSVHQXDC-VIFPVBQESA-N 171.309 3.306 50 40 AGGB in-vitro C1SSCSSS1 4097552 DZKOKXZNCDGVRY-UHFFFAOYSA-N 188.389 3.326 50 40 AGGB in-man CCc1ccc(/C=C/C(=O)Cl)cc1 33432880 AXGUJMXDTRGASZ-BQYQJAHWSA-N 194.661 3.028 50 40 AGGB CC1(C)Cc2cccc(CCl)c2O1 5177598 KSDGCBXLXMBJIS-UHFFFAOYSA-N 196.677 3.139 50 40 AGGB in-vitro CCCC[C@@H](C)CBr 78675549 CKHQKWRHPZIGTM-SSDOTTSWSA-N 179.101 3.208 50 40 AGGB [C-]#[N+]CC[C@H]1CCCc2ccccc21 100881725 GPMNMZIPFJSVHL-GFCCVEGCSA-N 185.270 3.416 50 40 AGGB CCc1ccc([C@@H](Cl)C#N)cc1 45626761 GEXXNIWJAPSZKG-JTQLQIEISA-N 179.650 3.052 50 40 AGGB Cc1ccc(C(=O)[C@H](C)Cl)c(C)c1 19277969 SCDFGRIXSYBHBM-VIFPVBQESA-N 196.677 3.113 50 40 AGGB Cc1ccc(CCCC(=O)Cl)cc1 11631066 JXWRYFUUXYXKQT-UHFFFAOYSA-N 196.677 3.083 50 40 AGGB CCc1ccc([C@H](Cl)C#N)cc1 45626760 GEXXNIWJAPSZKG-SNVBAGLBSA-N 179.650 3.052 50 40 AGGB CC[C@H](CCl)c1ccccc1 49778421 UQDKSKMEPAASFW-SECBINFHSA-N 168.667 3.419 50 40 AGGB O=C/C=C\C=C\C=C\c1ccccc1 8603175 PIPFDCCYIUAHAC-PFSXLOOJSA-N 184.238 3.011 50 40 AGGB ClC[C@@H](Cl)[C@H]1C[C@@H]2C=C[C@@H]1C2 104065925 SKDIROKMSZBRFE-LURQLKTLSA-N 191.101 3.045 50 40 AGGB FC(F)Oc1cccc(CCl)c1 20475448 WAKSXWPMSVDHDL-UHFFFAOYSA-N 192.592 3.027 50 40 AGGB in-vitro CCO[Si](C)(C)Cc1ccccc1 195766934 RFXODRCAZTVEOH-UHFFFAOYSA-N 194.350 3.010 50 40 AGGB C[C@H](Cl)c1ccccc1F 57214400 BSNIDVZGHKZWDV-LURJTMIESA-N 158.603 3.126 50 40 AGGB C[C@@H](N=C=S)C1CCCCC1 2525809 KMMWHCFHXACMCZ-MRVPVSSYSA-N 169.293 3.058 50 40 AGGB C[C@@H]1CC(=C(C#N)C#N)CC(C)(C)C1 16608338 GKKFUEYZNNVANP-SECBINFHSA-N 188.274 3.176 50 40 AGGB ClCc1ccc2scnc2c1 89195255 ZGMXQRNBFSKEJD-UHFFFAOYSA-N 183.663 3.035 50 40 AGGB ClCc1cccc2c1CCCC2 96125903 RHDZJMWEZVMVPX-UHFFFAOYSA-N 180.678 3.304 50 40 AGGB Cl[C@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2 104049334 JAUWSFRBDNDALH-UWEPNDTESA-N 194.705 3.072 50 40 AGGB [C-]#[N+]Cc1ccccc1C(F)(F)F 95696981 KPQPTUOVABNRRP-UHFFFAOYSA-N 185.148 3.125 50 40 AGGB CC[C@@H](N=C=S)c1cccs1 49530954 KATCHVMZAHTNPP-SSDOTTSWSA-N 183.301 3.302 50 40 AGGB Cc1ccc2[nH]cc(CCCl)c2c1 104506923 DPWGCPBWANGHIP-UHFFFAOYSA-N 193.677 3.258 50 40 AGGB C[C@H](N=C=S)C1CCCCC1 2548030 KMMWHCFHXACMCZ-QMMMGPOBSA-N 169.293 3.058 50 40 AGGB CC/C(C)=C\CC/C(C)=C/C=O 31982262 BCEQJZNLIKMDEU-YANFREPOSA-N 166.264 3.268 50 40 AGGB ClC/C=N/CCCCCCCl 100371924 UORPZQUQDLLNGR-DHZHZOJOSA-N 196.121 3.095 50 40 AGGB CC(C)CCC[C@H](C)N=C=S 2528101 DIYVEJXQDMOGEL-VIFPVBQESA-N 171.309 3.304 50 40 AGGB in-vitro CCCP(Cl)Cl 100030866 PVTHAGJZMANMRT-UHFFFAOYSA-N 144.969 3.186 50 40 AGGB ClCc1cc(Cl)ncc1Cl 95761721 PFQJOEQCIPJRDS-UHFFFAOYSA-N 196.464 3.127 50 40 AGGB in-vitro ClCc1ncc(-c2cccs2)o1 26443919 FQMXKWAXICHJLN-UHFFFAOYSA-N 199.662 3.142 50 40 AGGB ClCc1cnoc1-c1cccs1 83255315 BKQCXZXYOIAWGV-UHFFFAOYSA-N 199.662 3.142 50 40 AGGB in-vitro Fc1ccc(CCCCCl)cc1 49701461 QMDPGDCZIVOKNA-UHFFFAOYSA-N 186.657 3.387 50 40 AGGB N#CC1=C(Nc2ccccc2)CCC1 5393023 IQPXCRZAEITZAE-UHFFFAOYSA-N 184.242 3.060 50 40 AGGB Fc1cc(F)c(CCl)cc1Cl 238598750 HVOQAXSZRLRBFL-UHFFFAOYSA-N 197.011 3.357 50 40 AGGB Cc1ccccc1[C@H](C)Br 57368597 LKNZNIHNBFZDQM-QMMMGPOBSA-N 199.091 3.451 50 40 AGGB in-vitro Cc1cc(Cl)ccc1CCl 57935763 QDXAXXIPBMVWOH-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB in-vitro C[C@H]1CC(=C(C#N)C#N)CC(C)(C)C1 16608340 GKKFUEYZNNVANP-VIFPVBQESA-N 188.274 3.176 50 40 AGGB CCN(CC)c1ccc(CCl)cc1 20435496 RSOBZWYEQXKISH-UHFFFAOYSA-N 197.709 3.272 50 40 AGGB CSSC(SC)SC 1706260 BLRCDBOOUZFILP-UHFFFAOYSA-N 186.392 3.007 50 40 AGGB FS(F)(F)(F)(F)Cl 242495922 GSYNTTDHMKSMFY-UHFFFAOYSA-N 162.510 3.439 50 40 AGGB Fc1cccc(Cl)c1CCCl 57217532 DWOXLKKZXSXPSK-UHFFFAOYSA-N 193.048 3.260 50 40 AGGB in-vitro CCC/C(C)=C(/C#N)CC 1694851 FCYAAPPQJNJYHO-CMDGGOBGSA-N 137.226 3.037 50 40 AGGB ClCCc1cnc2ccccc2c1 60711149 QYUDUAKYXCFSSG-UHFFFAOYSA-N 191.661 3.016 50 40 AGGB CCN(CCCl)c1ccc(C)cc1 26893505 PDKBMUQJARAFNA-UHFFFAOYSA-N 197.709 3.060 50 40 AGGB CC(C)CCO[Si](C)(C)CCl 195761859 QJRCSZOBHVNWOE-UHFFFAOYSA-N 194.778 3.032 50 40 AGGB FC(F)c1ccc(CCl)cc1 95829386 WPRVOAQXHDVAMK-UHFFFAOYSA-N 176.593 3.363 50 40 AGGB in-vitro CCCCc1nc(CCl)cs1 32627389 CSDYVSFANGSMQG-UHFFFAOYSA-N 189.711 3.225 50 40 AGGB in-vitro CCCC[C@H](Br)CC 2039054 MLHXKYLLJRLHGH-SSDOTTSWSA-N 179.101 3.350 50 40 AGGB CC(C)(C)Nc1ccc(CCl)cn1 72225823 VQGUHXWJQFUHEZ-UHFFFAOYSA-N 198.697 3.031 50 40 AGGB Fc1ccc(CCl)c2ncccc12 82864449 QNAMRZZCWATALG-UHFFFAOYSA-N 195.624 3.113 50 40 AGGB C/C(O)=C(/C#N)c1ccc(Cl)cc1 104170356 APACCXQMGCFYOC-JXMROGBWSA-N 193.633 3.153 50 40 AGGB Cc1ccc2ncc(CCl)cc2c1 72226737 JHZHDCRMADZZBP-UHFFFAOYSA-N 191.661 3.282 50 40 AGGB C=CC[C@H](/C=C(/C=O)CC)CC 2539268 QAFGEOHWEQLURJ-MXBGMFSPSA-N 166.264 3.124 50 40 AGGB C=Cc1cccc(CCl)c1 83428649 HMDQPBSDHHTRNI-UHFFFAOYSA-N 152.624 3.068 50 40 AGGB in-vitro Cc1ccc(Cl)cc1CCl 57935760 JMGAFTBKTDKOHT-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB ClCc1cnoc1-c1ccsc1 409422927 MXTUWHLGZAMUEL-UHFFFAOYSA-N 199.662 3.142 50 40 AGGB CC/C(C)=C/CCBr 2580786 VNXHKKCMHWXNJW-FNORWQNLSA-N 177.085 3.128 50 40 AGGB ClCC/C=C/c1ccccc1 49778419 HIPMXTORBGIBCC-XBXARRHUSA-N 166.651 3.329 50 40 AGGB FC(F)(CCl)c1ccccc1 77011785 RANLLZYBLOAACB-UHFFFAOYSA-N 176.593 3.017 50 40 AGGB Cc1cccc(C)c1CCCl 88189354 KVKNJNFMDWOQBE-UHFFFAOYSA-N 168.667 3.085 50 40 AGGB CC(C)[C@@H](C)NCCCCCCl 1686750 NFKSXPVUDICAME-SNVBAGLBSA-N 191.746 3.030 50 40 AGGB CCCOc1ccc(CCl)cc1 21063114 VDOPPUPAYILRDO-UHFFFAOYSA-N 184.666 3.214 50 40 AGGB ClCC1(Cc2ccccc2)CC1 85043277 ZBKOWULUDZRXAA-UHFFFAOYSA-N 180.678 3.248 50 40 AGGB CC[C@H](N=C=S)c1ccccc1 2548037 KLNMIWGOGGBFNV-JTQLQIEISA-N 177.272 3.241 50 40 AGGB CC(C)c1ccc([C@H](O)CCl)cc1 12506265 WDHPUCNTAHSKSY-LLVKDONJSA-N 198.693 3.082 50 40 AGGB N#CC1=C[C@H]2CCCC[C@@H]2CC1 1719008 RLEPFSDBNRLXMW-GHMZBOCLSA-N 161.248 3.037 50 40 AGGB ClCc1ccsc1Cl 16123946 KTIJEUOEWMDPKN-UHFFFAOYSA-N 167.060 3.140 50 40 AGGB CCCCCCCSC#N 1683478 MAYXOEYPLLPIBN-UHFFFAOYSA-N 157.282 3.171 50 40 AGGB [C-]#[N+][C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100000365 JXDIFNDXWYXQNB-FXPVBKGRSA-N 163.264 3.120 50 40 AGGB in-vitro COc1cc(Cl)cc(CCl)c1 95635196 QSHIZISXBATBMJ-UHFFFAOYSA-N 191.057 3.087 50 40 AGGB in-vitro C/C=C(/CC)[C@@H](C#N)O[Si](C)(C)C 195760043 KZHYMHORNDFLKE-ABRRARGCSA-N 197.354 3.086 50 40 AGGB CCC/C(C)=C(\C#N)CC 17002986 FCYAAPPQJNJYHO-HJWRWDBZSA-N 137.226 3.037 50 40 AGGB ClCc1cc(-c2cccs2)on1 4218156 RKWOCISPZAHSCF-UHFFFAOYSA-N 199.662 3.142 50 40 AGGB in-vitro CCCCCC/C(C)=C\C#N 4748361 MQAQVKBUJPAQIG-NTMALXAHSA-N 151.253 3.427 50 40 AGGB Fc1ccc(CCl)c(Cl)c1F 261506914 CJTBWWSZKBLXJW-UHFFFAOYSA-N 197.011 3.357 50 40 AGGB C=C[C@@H](Cl)c1ccccc1 59469659 SLBOQBILGNEPEB-SECBINFHSA-N 152.624 3.153 50 40 AGGB N#C[C@H](Cl)c1ccc(Cl)cc1 38283284 ZGUPSFRKJZTCTE-QMMMGPOBSA-N 186.041 3.143 50 40 AGGB in-vitro CC1=C(C#N)C(C)(C)c2ccccc21 1720552 MIWRJPWMRHQEND-UHFFFAOYSA-N 183.254 3.275 50 40 AGGB CC(C)C/C=C(\C=O)c1ccccc1 20230691 YURDCJXYOLERLO-UKTHLTGXSA-N 188.270 3.315 50 40 AGGB in-vitro C=C(C=O)[C@H](C)CCC=C(C)C 6036259 FAGYGFPZNTYLAO-SNVBAGLBSA-N 166.264 3.124 50 40 AGGB CC(=C/C#N)/N=N/c1ccccc1 4265467 IBWZVFNDQNEBJC-KJYBWWTASA-N 171.203 3.198 50 40 AGGB Cc1cccc2c(CCCl)c[nH]c12 89204190 KLAHCHFACLCTDN-UHFFFAOYSA-N 193.677 3.258 50 40 AGGB ClCCC1CCCCC1 57385867 TYRMEBINDCQOHD-UHFFFAOYSA-N 146.661 3.196 50 40 AGGB in-vitro Cc1ccc(C(Cl)Cl)cc1 2386025 RGDYIHSZBVIIND-UHFFFAOYSA-N 175.058 3.471 50 40 AGGB ClC[C@@H](Cl)[C@@H]1C[C@@H]2C=C[C@@H]1C2 104065934 SKDIROKMSZBRFE-FNCVBFRFSA-N 191.101 3.045 50 40 AGGB ClCc1cccc(CC2CC2)c1 79006963 KKIVLFVAXZOGJI-UHFFFAOYSA-N 180.678 3.378 50 40 AGGB C/C(C=C(C#N)C#N)=C\c1ccccc1 5808012 CSTGFZWTUMWSDE-YRNVUSSQSA-N 194.237 3.063 50 40 AGGB Cc1ccc(CCC(=O)Cl)cc1C 22006213 XZCZIHWDJYONPA-UHFFFAOYSA-N 196.677 3.001 50 40 AGGB CC(C)(C)c1ccc(/C=C/C=O)cc1 21987086 ICSATJUWLAEQQU-SNAWJCMRSA-N 188.270 3.196 50 40 AGGB C[C@H](Cl)c1ncc(C(C)(C)C)o1 35739968 NGJCDWDWDLCMNH-LURJTMIESA-N 187.670 3.272 50 40 AGGB in-vitro N#C/C(=C/c1ccc[nH]1)c1ccccc1 114315385 YUSXTIMBFYGITE-XFXZXTDPSA-N 194.237 3.079 50 40 AGGB COc1ccc2c(CCl)coc2c1 116211413 CFCNTJJEBXJTNV-UHFFFAOYSA-N 196.633 3.180 50 40 AGGB Cl[C@@H]1CCCO[C@@H]1c1ccccc1 1684640 UFPNQKLWOZEGNN-GHMZBOCLSA-N 196.677 3.146 50 40 AGGB FC(F)(F)c1occc1CCl 85388975 YQDBLHJXFLCEHO-UHFFFAOYSA-N 184.544 3.037 50 40 AGGB CCc1ccc(C(=O)[C@H](C)Cl)cc1 3319039 FJOMMTNAQBVVDE-QMMMGPOBSA-N 196.677 3.059 50 40 AGGB CSc1cccc(CCl)c1 34622015 PGWSZBIOZFAJQR-UHFFFAOYSA-N 172.680 3.147 50 40 AGGB CCCCC#CCCCCl 2390298 RHZYERSKMQJUCP-UHFFFAOYSA-N 158.672 3.199 50 40 AGGB Cc1ccc2c(c1)[C@H](Cl)CC2 49634954 NYDMAFJOOZKOSI-SNVBAGLBSA-N 166.651 3.221 50 40 AGGB CC(C)c1ccc(CC(=O)Cl)cc1 95836250 UHVGNVUYVXIYSH-UHFFFAOYSA-N 196.677 3.118 50 40 AGGB in-vitro CC(C)Cc1nc(CCl)cs1 34960623 OVLIXVMLBDEOAY-UHFFFAOYSA-N 189.711 3.080 50 40 AGGB [C-]#[N+]Cc1cccc(C(F)(F)F)c1 95696980 DGTUVZUBZMBBEV-UHFFFAOYSA-N 185.148 3.125 50 40 AGGB FC(Cl)(Cl)CC(Cl)Cl 2576913 IAHLQJBJZKIZIQ-UHFFFAOYSA-N 199.867 3.281 50 40 AGGB in-vitro CCC[C@@H]1CCC(Cl)=C(C=O)C1 96373437 OFJYWFVNIFMDKO-MRVPVSSYSA-N 186.682 3.278 50 40 AGGB C[Si](C)(CCl)CCCCCl 195760512 FTMGFJNFHKTDBM-UHFFFAOYSA-N 199.197 3.492 50 40 AGGB Cc1ccc(CCl)cc1Cl 2579139 JTMYLQKKQFLIGV-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB in-vitro C=C1[C@@H]2C[C@H](Cl)[C@H](C2)C1(C)C 100961042 PBVQWHZVWMIXOR-CIUDSAMLSA-N 170.683 3.216 50 40 AGGB Cc1ccc(C(=O)CCCl)cc1C 1684285 AAMJJOHELLBHKA-UHFFFAOYSA-N 196.677 3.115 50 40 AGGB CCCC[C@H](CC)COCCCl 6051316 NPLCQPLXTGKYAQ-JTQLQIEISA-N 192.730 3.458 50 40 AGGB C[C@@H](CCl)c1ccccc1 49778414 SXVRSCIZJBGJGB-QMMMGPOBSA-N 154.640 3.029 50 40 AGGB COc1ccc(CCCCCl)cc1 1726123 AGDVTFOLQGWOTG-UHFFFAOYSA-N 198.693 3.257 50 40 AGGB CC[C@@H](Cl)C(=O)c1ccccc1C 307274046 YCFWQMPAFCKLJL-SNVBAGLBSA-N 196.677 3.195 50 40 AGGB Fc1c(Cl)cccc1CCCl 104460816 QLIWMNWGSJSMQZ-UHFFFAOYSA-N 193.048 3.260 50 40 AGGB ClCCC1Cc2ccccc2C1 104506232 UZTRTXMVAWLHAF-UHFFFAOYSA-N 180.678 3.030 50 40 AGGB CCCc1ccc(CCl)cc1 49778426 OCGNQJCQAQWYOI-UHFFFAOYSA-N 168.667 3.378 50 40 AGGB in-vitro CCC(CCl)(CCl)CCl 2557092 NFSVHDXSWICLTR-UHFFFAOYSA-N 189.513 3.099 50 40 AGGB CCCC[C@@H](CC)CN=C=S 4218552 ZYEYDQLSVHQXDC-SECBINFHSA-N 171.309 3.306 50 40 AGGB in-vitro ClC1=C[C@H]2CC[C@H](C2)[C@H]1Cl 2149509 RQQXREWCMYDFMH-SHYZEUOFSA-N 177.074 3.146 50 40 AGGB CC(C)=C(C#N)c1ccccc1 32150544 IWOSBVMKLPSAAJ-UHFFFAOYSA-N 157.216 3.004 50 40 AGGB CCCP(=O)(Cl)Cl 95719225 CWMQAFZROJAZQS-UHFFFAOYSA-N 160.968 3.067 50 40 AGGB CCc1cccc(C)c1CCl 57935627 UIEARKBMUATCNI-UHFFFAOYSA-N 168.667 3.296 50 40 AGGB C=C[C@H](Cl)c1ccccc1 59469658 SLBOQBILGNEPEB-VIFPVBQESA-N 152.624 3.153 50 40 AGGB Fc1ccc(CCCl)cc1Cl 82530656 STPABAUJEAIECJ-UHFFFAOYSA-N 193.048 3.260 50 40 AGGB [C-]#[N+]Cc1cccc2ccccc12 95686585 CYDAGUGKJHVLQR-UHFFFAOYSA-N 167.211 3.259 50 40 AGGB C[C@H]1CC[C@@](C)(C(=O)Cl)C1(C)C 1667708 MCSGEBVLLSLSNN-XVKPBYJWSA-N 188.698 3.214 50 40 AGGB ClCc1coc2ccccc12 39225111 CEKFWYXZNWRCAD-UHFFFAOYSA-N 166.607 3.172 50 40 AGGB in-vitro CC(C)(C)[C@@H](Cl)CCC(=O)Cl 26899327 YLEUFFLCXANONG-LURJTMIESA-N 197.105 3.186 50 40 AGGB CCCCCNCCCCCCl 1687480 CNQQKGJWGJYKLV-UHFFFAOYSA-N 191.746 3.175 50 40 AGGB ClCc1nc(Cl)ccc1Cl 57218481 POFJYFSYZFACOF-UHFFFAOYSA-N 196.464 3.127 50 40 AGGB in-vitro Cl[C@@H]1CCCc2ccccc21 49634874 URZAPYFJGQXLKY-SNVBAGLBSA-N 166.651 3.303 50 40 AGGB in-vitro Cc1ccccc1P(Cl)Cl 113418321 REJUONUIORHCPY-UHFFFAOYSA-N 193.013 3.410 50 40 AGGB CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)N=C=S 5191319 JPUCWJZXLGZCHP-WCABBAIRSA-N 195.331 3.304 50 40 AGGB in-vitro Cc1cccc2[nH]cc(CCCl)c12 104506243 KDZQOVHMVRCNJV-UHFFFAOYSA-N 193.677 3.258 50 40 AGGB C=C1[C@H]2C[C@H](Cl)[C@H](C2)C1(C)C 71782933 PBVQWHZVWMIXOR-VGMNWLOBSA-N 170.683 3.216 50 40 AGGB Cc1ccc(Cl)cc1C#CCCl 95631740 XRBCEGKXFCDMAZ-UHFFFAOYSA-N 199.080 3.239 50 40 AGGB CCCC[C@H](Cl)CCl 2038837 ZHFXSKJYCSWRJA-LURJTMIESA-N 155.068 3.023 50 40 AGGB CCCCCCNCCCCCl 5951297 JTSFJKAOKQKAJE-UHFFFAOYSA-N 191.746 3.175 50 40 AGGB Cl[C@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21 100355404 QEMJNAQNPWWHMW-KGDYZURWSA-N 170.683 3.050 50 40 AGGB CC[C@H](Cl)c1ccccc1 49701344 MZMVVHAHSRJOEO-VIFPVBQESA-N 154.640 3.377 50 40 AGGB in-vitro CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)N=C=S 100014928 JPUCWJZXLGZCHP-FXPVBKGRSA-N 195.331 3.304 50 40 AGGB O=C(CCCCCl)c1ccccc1 1845471 HTQNQSPMTCJERU-UHFFFAOYSA-N 196.677 3.278 50 40 AGGB C[C@H](Cl)CC[Si](C)(C)CCl 195760921 RDOXCUSTJJHLNP-ZETCQYMHSA-N 199.197 3.490 50 40 AGGB CCCCCC[C@H](C)N=C=S 2528106 RXAAZXUXIQEORL-VIFPVBQESA-N 171.309 3.448 50 40 AGGB in-vitro CC(C)c1ccc(/C=C\C=O)cc1 17283954 MHGRIUPTPRZPJP-ARJAWSKDSA-N 174.243 3.022 50 40 AGGB Cl[C@@H]1CC2C[C@H]3CC1C[C@H](C2)C3 104212595 SAGBRHVHDRVQCK-GPVPLICRSA-N 184.710 3.440 50 40 AGGB CC(C)[C@H](C)NCCCCCCl 5963241 NFKSXPVUDICAME-JTQLQIEISA-N 191.746 3.030 50 40 AGGB CCCCC[C@@H](C)SC#N 1755580 NHIITCMFXJRSAQ-MRVPVSSYSA-N 157.282 3.169 50 40 AGGB N#C/C=C(\Cl)c1ccc(F)cc1F 36929153 BLPVGCNZBHHJJD-BAQGIRSFSA-N 199.587 3.068 50 40 AGGB CCCC1CC(CBr)C1 85393048 FFLNTTATOGKAJX-UHFFFAOYSA-N 191.112 3.208 50 40 AGGB C=CC[C@@H](/C=C(\C=O)CC)CC 12953129 QAFGEOHWEQLURJ-DFYQSJSGSA-N 166.264 3.124 50 40 AGGB ClCCSCc1ccccc1 1712825 UQSMMTFBNJUPGW-UHFFFAOYSA-N 186.707 3.159 50 40 AGGB in-vitro Cc1ccccc1C(=O)CCCCl 2514105 LPKLQNWSXICBIQ-UHFFFAOYSA-N 196.677 3.197 50 40 AGGB CC[C@H](C)N(C(=O)Cl)[C@@H](C)CC 33506327 QVMFDLLOVZUZLH-YUMQZZPRSA-N 191.702 3.244 50 40 AGGB N#C[C@H](Cl)c1ccccc1Cl 45626877 MLWYHTPUZYQZSY-QMMMGPOBSA-N 186.041 3.143 50 40 AGGB FC(F)Oc1ccccc1CCl 9458310 YERSVTYDTWUGPJ-UHFFFAOYSA-N 192.592 3.027 50 40 AGGB in-vitro Cc1ccc([C@H](C)Br)cc1 57368586 DMQHFJJRWZJNLF-QMMMGPOBSA-N 199.091 3.451 50 40 AGGB in-vitro [C-]#[N+]Cc1ccc(C(F)(F)F)cc1 104155783 NOECOTLRRILCPJ-UHFFFAOYSA-N 185.148 3.125 50 40 AGGB ClC[C@@H]1CCCC[C@H]1CCl 117274204 WJVHONKNAYUVGV-YUMQZZPRSA-N 181.106 3.270 50 40 AGGB in-vitro FC(F)(F)P(Cl)Cl 95696979 PVNAMKIPNZQAFV-UHFFFAOYSA-N 170.885 3.296 50 40 AGGB N#C/C(=C/c1ccco1)c1ccccc1 4798369 KIVIUFMRHGKARE-XFXZXTDPSA-N 195.221 3.344 50 40 AGGB [C-]#[N+]C(C)(C)CCCCC 165636777 PXTNWVZRESNBKL-UHFFFAOYSA-N 139.242 3.265 50 40 AGGB CC(C)c1ccc(C#CCCl)cc1 58069288 MYPFVNJPGUIJLK-UHFFFAOYSA-N 192.689 3.400 50 40 AGGB CCC[Si](C)(CCl)CCl 195760901 VTSILAHGPSRWNO-UHFFFAOYSA-N 185.170 3.031 50 40 AGGB Cc1cc(C)c2c(c1)C[C@@H]2Cl 68568780 XRQHTAZEJKYHSD-VIFPVBQESA-N 166.651 3.139 50 40 AGGB Cc1cccc2sc(CCl)nc12 45235665 DDZKDZJPMGCNDT-UHFFFAOYSA-N 197.690 3.344 50 40 AGGB FC(F)[C@H](Cl)c1ccccc1 98210416 DXQOJSXBBLVXQG-SSDOTTSWSA-N 176.593 3.232 50 40 AGGB in-vitro CCCC[Si](C)(C)CCl 196728757 LOZIVUPXZAKVDI-UHFFFAOYSA-N 164.752 3.273 50 40 AGGB ClCC1CCC(CCl)CC1 1736019 VUBDYLKZHRQEBS-UHFFFAOYSA-N 181.106 3.270 50 40 AGGB Cl/C=C(\Cl)C(Cl)Cl 95670346 JUGQRTGGLWOBPG-UPHRSURJSA-N 179.861 3.109 50 40 AGGB C[C@H](Br)C1CCCCC1 88258620 DYGXAQIAUFEJTH-ZETCQYMHSA-N 191.112 3.350 50 40 AGGB in-vitro Cc1ccc(C)c(C(=O)[C@H](C)Cl)c1 3319117 WJDFCWSMCKCWEU-VIFPVBQESA-N 196.677 3.113 50 40 AGGB C=C1[C@@H]2C[C@H](Cl)[C@@H](C2)C1(C)C 71782934 PBVQWHZVWMIXOR-YIZRAAEISA-N 170.683 3.216 50 40 AGGB Cl[C@@H]1CC2C[C@@H]3CC1C[C@@H](C2)C3 100809558 SAGBRHVHDRVQCK-NBQXLRJMSA-N 184.710 3.440 50 40 AGGB CC[Si](CC)(CC)OC(C)C 195760974 UCUKUIPXDKEYLX-UHFFFAOYSA-N 174.360 3.417 50 40 AGGB C[C@@H](Cl)CCC(=O)c1ccccc1 2525546 IDVRANFLJHDQIH-SECBINFHSA-N 196.677 3.277 50 40 AGGB C[C@@H](CCc1ccccc1)C(=O)Cl 2043055 PUPIOOXFPITOGF-VIFPVBQESA-N 196.677 3.021 50 40 AGGB Fc1ccc(SCCCl)cc1 4205391 FVPJPTJNQRLTJO-UHFFFAOYSA-N 190.670 3.157 50 40 AGGB Cc1ccc2oc([C@H](C)Cl)nc2c1 37746498 JPBSWLPHSWICJF-ZETCQYMHSA-N 195.649 3.436 50 40 AGGB CC(C)c1ccc(/C=C/C=O)cc1 1589932 MHGRIUPTPRZPJP-ONEGZZNKSA-N 174.243 3.022 50 40 AGGB Cl[C@H]1CCCO[C@@H]1c1ccccc1 1684638 UFPNQKLWOZEGNN-WDEREUQCSA-N 196.677 3.146 50 40 AGGB C[C@@H](Cl)c1ccccc1F 57214402 BSNIDVZGHKZWDV-ZCFIWIBFSA-N 158.603 3.126 50 40 AGGB N#CC1=C[C@H]2CCCC[C@H]2CC1 4896113 RLEPFSDBNRLXMW-WDEREUQCSA-N 161.248 3.037 50 40 AGGB ClCc1ccc(CCl)s1 100070580 OJBWNBCXVFAMEX-UHFFFAOYSA-N 181.087 3.226 50 40 AGGB Cc1c(Cl)cccc1C#CCCl 95631588 UYIIDDHXVWPPCG-UHFFFAOYSA-N 199.080 3.239 50 40 AGGB CC(/N=N/c1ccccc1)=C(C#N)C#N 4265317 GBWFVKLGDYNQDP-CCEZHUSRSA-N 196.213 3.091 50 40 AGGB CC[C@@H](Cl)CCCCl 60050128 QUBRHRAWRVZUFZ-ZCFIWIBFSA-N 155.068 3.023 50 40 AGGB in-vitro CCc1ccccc1C(=O)[C@@H](C)Cl 238309086 VPYQUIRRLTXPIX-MRVPVSSYSA-N 196.677 3.059 50 40 AGGB C=CC[C@H](/C=C(\C=O)CC)CC 12953133 QAFGEOHWEQLURJ-UBYNWHESSA-N 166.264 3.124 50 40 AGGB C[C@H](Cl)CCCCCl 104712144 XHDMWHORPPOABH-LURJTMIESA-N 155.068 3.023 50 40 AGGB COc1cc(CCCCl)ccc1C 199560279 KPAARRKUUKCNCY-UHFFFAOYSA-N 198.693 3.175 50 40 AGGB [C-]#[N+]Cc1ccc(C(C)(C)C)cc1 95698324 JAFDOAFEQMVWJP-UHFFFAOYSA-N 173.259 3.403 50 40 AGGB O[C@H]1CCCCCCCC[C@@H]1Cl 5124752 AYKLLSJDALNICZ-UWVGGRQHSA-N 190.714 3.089 50 40 AGGB Cc1cc(C#CCCl)ccc1Cl 95631689 WHCBBTCYZYNYLK-UHFFFAOYSA-N 199.080 3.239 50 40 AGGB CCN(CCCl)c1cccc(C)c1 2566213 DLRPOOIAFCOLII-UHFFFAOYSA-N 197.709 3.060 50 40 AGGB CC/C(C)=C\CC/C(C)=C\C=O 16027066 BCEQJZNLIKMDEU-XNFNPUBGSA-N 166.264 3.268 50 40 AGGB Cc1cc(Cl)ccc1C#CCCl 95633433 KKHUDPUABZDVDU-UHFFFAOYSA-N 199.080 3.239 50 40 AGGB Cc1ccccc1C(Cl)Cl 100032477 WPZKRYLMVCPDJR-UHFFFAOYSA-N 175.058 3.471 50 40 AGGB [C-]#[N+]Cc1ccc(Cl)c(Cl)c1 95698211 QMYVLWDYEJFVHW-UHFFFAOYSA-N 186.041 3.413 50 40 AGGB CC[C@H](C)N(C(=O)Cl)[C@H](C)CC 33506326 QVMFDLLOVZUZLH-OCAPTIKFSA-N 191.702 3.244 50 40 AGGB ClC[C@@H](Cl)[C@H]1C[C@H]2C=C[C@@H]1C2 104065930 SKDIROKMSZBRFE-UYXSQOIJSA-N 191.101 3.045 50 40 AGGB N#C[C@@H](Cl)c1cccc(Cl)c1 45626836 REPYNVZQNGNKHR-MRVPVSSYSA-N 186.041 3.143 50 40 AGGB CCO/C(=C\CCCl)SCC 5456824 NVPCMJPOXHTMIR-SOFGYWHQSA-N 194.727 3.246 50 40 AGGB ClCCc1ccccc1Cl 49651113 NFWMXIVUTWWCNO-UHFFFAOYSA-N 175.058 3.121 50 40 AGGB in-vitro C=CS(F)(F)(F)(F)F 95876050 KYXBJPLAQNYNAJ-UHFFFAOYSA-N 154.103 3.428 50 40 AGGB in-vitro [C-]#[N+]CCCCCCCC[N+]#[C-] 104403060 BPOLDGAHSFNTON-UHFFFAOYSA-N 164.252 3.166 50 40 AGGB CC1(CBr)CCCCC1 66055364 QGSSEDLIZIGPGG-UHFFFAOYSA-N 191.112 3.352 50 40 AGGB in-vitro COc1c(C)cc(CCl)cc1C 20425193 LPXOIKVSOLVHFH-UHFFFAOYSA-N 184.666 3.051 50 40 AGGB ClCc1ncc(Cl)cc1Cl 40433923 GKDLDSNZQXBKQC-UHFFFAOYSA-N 196.464 3.127 50 40 AGGB in-vitro N#C/C=C/c1cccc2ccccc12 43559180 HHTYBZVRPWALDN-XBXARRHUSA-N 179.222 3.377 50 40 AGGB Cc1ccccc1[C@@H](C)Br 57368594 LKNZNIHNBFZDQM-MRVPVSSYSA-N 199.091 3.451 50 40 AGGB in-vitro CC1(CCl)CCCCC1 66055365 AGEORGJXZRDUIV-UHFFFAOYSA-N 146.661 3.196 50 40 AGGB COc1cc(C)c(CCl)c(C)c1 14989455 XKYMZZQRVXMEPN-UHFFFAOYSA-N 184.666 3.051 50 40 AGGB Cc1cc(C)c(C=C(C#N)C#N)cc1C 91690418 JEYIOMIRDDENLZ-UHFFFAOYSA-N 196.253 3.042 50 40 AGGB CC(C)(Cl)CCCCl 2557574 QMQDOJKBGXQCRR-UHFFFAOYSA-N 155.068 3.023 50 40 AGGB in-vitro N#C[C@@H](Cl)c1ccc(Cl)cc1 38283283 ZGUPSFRKJZTCTE-MRVPVSSYSA-N 186.041 3.143 50 40 AGGB in-vitro CCCCC[C@H](CC)N=C=S 3882607 IUOQCUQCXBFNRI-VIFPVBQESA-N 171.309 3.448 50 40 AGGB CCc1cccc(C(=O)[C@H](C)Cl)c1 238295658 BUEMPLHMKMHYHV-QMMMGPOBSA-N 196.677 3.059 50 40 AGGB CCCC/C(C=O)=C/c1ccccc1 1599355 GFBCBQNBXRPRQD-RAXLEYEMSA-N 188.270 3.459 50 40 AGGB endogenous,in-man CC[C@H](Cl)C(=O)c1ccc(C)cc1 71423483 QEVWBFKLGJAJDL-JTQLQIEISA-N 196.677 3.195 50 40 AGGB CC1(C)[C@@H](CCl)C1(Cl)Cl 2577558 VANFHKYWQQMTOS-SCSAIBSYSA-N 187.497 3.055 50 40 AGGB C[C@H]1CC[C@](C)(C(=O)Cl)C1(C)C 1667706 MCSGEBVLLSLSNN-OIBJUYFYSA-N 188.698 3.214 50 40 AGGB Cc1cc(C)c(C(=O)CCl)cc1C 3885325 UCFWNQZOCNAHQD-UHFFFAOYSA-N 196.677 3.033 50 40 AGGB Cc1ccc(C#CCCl)cc1Cl 95631639 KHQJMNIYKNLOTP-UHFFFAOYSA-N 199.080 3.239 50 40 AGGB S=C=NCCCCc1ccccc1 2169273 CCBQOLFAKKAMLD-UHFFFAOYSA-N 191.299 3.112 50 40 AGGB endogenous,in-man CCO[C@H](CCCl)c1ccccc1 2043959 DTXVPDFYMAYILK-LLVKDONJSA-N 198.693 3.393 50 40 AGGB CC(C)c1ccc(/C=C/C#N)cc1 2163486 PSICSBYCRZULNK-ONEGZZNKSA-N 171.243 3.347 50 40 AGGB Cc1ccc(CCl)c(CCl)c1 78566328 DQDNYZRXYYFVAT-UHFFFAOYSA-N 189.085 3.473 50 40 AGGB ClC/C=N\CCCCCCCl 100371921 UORPZQUQDLLNGR-FLIBITNWSA-N 196.121 3.095 50 40 AGGB ClCc1ccc2ncsc2c1 71789899 WVJSICZOZHJCLJ-UHFFFAOYSA-N 183.663 3.035 50 40 AGGB in-vitro CCCCCCCOCCCl 100075483 IOMHJWHGCLHULO-UHFFFAOYSA-N 178.703 3.212 50 40 AGGB ClCCc1ccc2ccccc2n1 39410012 LOSLUMRVUKFVDQ-UHFFFAOYSA-N 191.661 3.016 50 40 AGGB CCCCCC[C@@H](C)N=C=S 2525816 RXAAZXUXIQEORL-SECBINFHSA-N 171.309 3.448 50 40 AGGB in-vitro N#CC1=C[C@@H]2CCCC[C@@H]2CC1 1719006 RLEPFSDBNRLXMW-MNOVXSKESA-N 161.248 3.037 50 40 AGGB O[C@@H]1CCCCCCCC[C@@H]1Cl 5124750 AYKLLSJDALNICZ-VHSXEESVSA-N 190.714 3.089 50 40 AGGB Fc1cc(F)cc(/C=C/CCl)c1 83314119 RPGOPMDUJBLWGS-OWOJBTEDSA-N 188.604 3.217 50 40 AGGB ClCCCCOc1ccccc1 1719108 JKXCPAVECBFBOC-UHFFFAOYSA-N 184.666 3.084 50 40 AGGB in-vitro C=Cc1ccc(CSC#N)cc1 34498015 PDFURVYAONQPPX-UHFFFAOYSA-N 175.256 3.044 50 40 AGGB COc1cc(N=C=S)ccc1Cl 230278905 FMSOZGGQBYVYLS-UHFFFAOYSA-N 199.662 3.083 50 40 AGGB Fc1c(Cl)ccc(CCl)c1F 261507930 NXVXTVUHFVIRAX-UHFFFAOYSA-N 197.011 3.357 50 40 AGGB C[C@@H](Cl)c1ncc(C(C)(C)C)o1 35739970 NGJCDWDWDLCMNH-ZCFIWIBFSA-N 187.670 3.272 50 40 AGGB in-vitro CSSc1ccccc1 1561631 LMSQHVXHZCNJEP-UHFFFAOYSA-N 156.275 3.057 50 40 AGGB endogenous,in-man CCC[Si](C)(C)C(Cl)Cl 170013509 NOIURJTUGBYOLG-UHFFFAOYSA-N 185.170 3.448 50 40 AGGB CCCCCCCC[C@@H](O)CCl 2504761 JLKRHHRINGEOPR-SNVBAGLBSA-N 192.730 3.337 50 40 AGGB Cc1ccc([C@@H]2CCC=C(C#N)O2)cc1 4267786 LQGHZOVHZABRIE-ZDUSSCGKSA-N 199.253 3.254 50 40 AGGB CC(C)(CCl)C(=O)c1ccccc1 34091658 BNTYKHMEXFXPTD-UHFFFAOYSA-N 196.677 3.134 50 40 AGGB C[C@H](CCl)c1ccccc1 49778415 SXVRSCIZJBGJGB-MRVPVSSYSA-N 154.640 3.029 50 40 AGGB CC(C)CSCCCCl 35321609 KHKUSJFPOUPTHU-UHFFFAOYSA-N 166.717 3.005 50 40 AGGB in-vitro Cc1c(Cl)cccc1CCl 57935757 HXTMQWIYPHKZSY-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB in-vitro CCCC[C@@H](Cl)CCl 2038838 ZHFXSKJYCSWRJA-ZCFIWIBFSA-N 155.068 3.023 50 40 AGGB Cc1cc(C)c(N=C=S)cc1C 2390084 STZONCTUVBZNCF-UHFFFAOYSA-N 177.272 3.346 50 40 AGGB in-vitro ClC[C@@H](Cl)[C@@H]1C[C@H]2C=C[C@@H]1C2 1686709 SKDIROKMSZBRFE-JQCXWYLXSA-N 191.101 3.045 50 40 AGGB CC[C@H](Cl)C(=O)c1ccccc1C 307274045 YCFWQMPAFCKLJL-JTQLQIEISA-N 196.677 3.195 50 40 AGGB FC(F)[C@@H](Cl)c1ccccc1 98210415 DXQOJSXBBLVXQG-ZETCQYMHSA-N 176.593 3.232 50 40 AGGB in-vitro O=P(Cl)(Cl)C(F)(F)F 95696977 BWUAGIFJLJXEHU-UHFFFAOYSA-N 186.884 3.177 50 40 AGGB CC(C)(C)CCCBr 2392158 XPFWXIBYHHZALL-UHFFFAOYSA-N 179.101 3.208 50 40 AGGB in-vitro CC[C@@H](Cl)C(=O)c1ccc(C)cc1 71423484 QEVWBFKLGJAJDL-SNVBAGLBSA-N 196.677 3.195 50 40 AGGB ClCc1ccc2c(c1)CCCC2 49779791 FDDVGEFFNYETAN-UHFFFAOYSA-N 180.678 3.304 50 40 AGGB CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)N=C=S 100014923 JPUCWJZXLGZCHP-ATZCPNFKSA-N 195.331 3.304 50 40 AGGB in-vitro Cc1cccc(C(=O)[C@H](C)Cl)c1C 238425086 IZSLKBOZUVRTRG-VIFPVBQESA-N 196.677 3.113 50 40 AGGB CSSCc1ccc(C)o1 56958453 NVRIWCPYIZINPN-UHFFFAOYSA-N 174.290 3.099 50 40 AGGB CCC[C@@H](CC)N(CC)CCCl 1690891 NMOWQKRPRQDDPO-SNVBAGLBSA-N 191.746 3.126 50 40 AGGB CCCC[C@H](C)CBr 2392177 CKHQKWRHPZIGTM-ZETCQYMHSA-N 179.101 3.208 50 40 AGGB CC(C)(CN=C=S)c1ccccc1 16125118 YZIUHDOKQKFUFW-UHFFFAOYSA-N 191.299 3.067 50 40 AGGB C/C(C=O)=C\c1ccc(Cl)s1 86208294 MCSWRTRQJKPWDP-GQCTYLIASA-N 186.663 3.004 50 40 AGGB in-vitro CSc1ccc(CSC#N)cc1 36533340 RFXFJVFAYOHLGM-UHFFFAOYSA-N 195.312 3.123 50 40 AGGB [C-]#[N+]CC[C@@H]1CCCc2ccccc21 100881721 GPMNMZIPFJSVHL-LBPRGKRZSA-N 185.270 3.416 50 40 AGGB Cc1cccc2nc(CCl)sc12 95950073 MTKCDDYWLXREBB-UHFFFAOYSA-N 197.690 3.344 50 40 AGGB C/C(O)=C(\C#N)c1ccc(Cl)cc1 104170351 APACCXQMGCFYOC-YFHOEESVSA-N 193.633 3.153 50 40 AGGB CCc1cccc(C(=O)[C@@H](C)Cl)c1 238295633 BUEMPLHMKMHYHV-MRVPVSSYSA-N 196.677 3.059 50 40 AGGB C=Cc1ccc(CCCl)cc1 98090011 UDSWRXKMHZVDEL-UHFFFAOYSA-N 166.651 3.111 50 40 AGGB CC(C)CCCCBr 2579242 XAOFMTDKQYEOES-UHFFFAOYSA-N 179.101 3.208 50 40 AGGB CCCCSSCC 2581431 QEYJAENSRLNDFW-UHFFFAOYSA-N 150.312 3.188 50 40 AGGB endogenous,in-man ClCc1cscc1CCl 82013732 HRLQHOSRQDOYMF-UHFFFAOYSA-N 181.087 3.226 50 40 AGGB C=C(CCl)CC(C)(C)C 1679574 KTNQWBJWGYULLP-UHFFFAOYSA-N 146.661 3.218 50 40 AGGB c1ccc2c(c1)CSSC2 20829 KGFBVQXWAXWGDL-UHFFFAOYSA-N 168.286 3.082 50 40 AGGB ClC1=C[C@@H]2CC[C@H](C2)[C@H]1Cl 100353475 RQQXREWCMYDFMH-ATRFCDNQSA-N 177.074 3.146 50 40 AGGB Clc1ccc(C(Cl)Cl)cn1 60108053 WFTIMXPPHQSLAE-UHFFFAOYSA-N 196.464 3.211 50 40 AGGB Cc1cccc(C(Cl)Cl)c1 100032482 WEKWESONWFRESL-UHFFFAOYSA-N 175.058 3.471 50 40 AGGB CCCCCC/C(C)=C/C#N 1656053 MQAQVKBUJPAQIG-CSKARUKUSA-N 151.253 3.427 50 40 AGGB C/C=C(\CC)[C@H](C#N)O[Si](C)(C)C 195760044 KZHYMHORNDFLKE-ZKXNXJMVSA-N 197.354 3.086 50 40 AGGB ClCCc1ccc2occc2c1 95080329 VJWBJRKQCCTTFR-UHFFFAOYSA-N 180.634 3.214 50 40 AGGB in-vitro CCCC/C(C=O)=C\c1ccccc1 4792530 GFBCBQNBXRPRQD-JLHYYAGUSA-N 188.270 3.459 50 40 AGGB in-vitro Cc1ccc(C(=O)[C@@H](C)Cl)cc1C 3319108 DCNJHKGGMWFXTB-SECBINFHSA-N 196.677 3.113 50 40 AGGB Cc1ccc(C)c(C(=O)[C@@H](C)Cl)c1 3319116 WJDFCWSMCKCWEU-SECBINFHSA-N 196.677 3.113 50 40 AGGB Fc1cc(CCCl)ccc1Cl 78676482 CZQSZOKGKBKACN-UHFFFAOYSA-N 193.048 3.260 50 40 AGGB CC[C@@H](CCl)c1ccccc1 49778420 UQDKSKMEPAASFW-VIFPVBQESA-N 168.667 3.419 50 40 AGGB C=C(C)C/C(C=O)=C/c1ccccc1 2124698 NLEIERSWYUVGJF-LCYFTJDESA-N 186.254 3.235 50 40 AGGB CC(C)=CCCC(C)=CC#N 1857626876 HLCSDJLATUNSSI-UHFFFAOYSA-N 149.237 3.203 50 40 AGGB ClP(Cl)N1CCCCC1 106350830 GTMFRGZNERLZCI-UHFFFAOYSA-N 186.022 3.177 50 40 AGGB Cc1cc(C)cc(CCCl)c1 2003186 LYTASBYXDATWJV-UHFFFAOYSA-N 168.667 3.085 50 40 AGGB ClCC1=CCCc2ccccc21 95863023 WTTBQXCEZGJCQG-UHFFFAOYSA-N 178.662 3.255 50 40 AGGB Cl[C@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12 100355411 QEMJNAQNPWWHMW-ZJDVBMNYSA-N 170.683 3.050 50 40 AGGB CC(C)CCC[C@@H](C)N=C=S 4268813 DIYVEJXQDMOGEL-SECBINFHSA-N 171.309 3.304 50 40 AGGB in-vitro CC(C)c1ccc(/C=C\C#N)cc1 4786776 PSICSBYCRZULNK-ARJAWSKDSA-N 171.243 3.347 50 40 AGGB C[C@H](Cl)c1ccc(F)cc1 3349012 ZWOBTWLZWFIELC-LURJTMIESA-N 158.603 3.126 50 40 AGGB in-vitro ClCc1ccnc(Cl)c1Cl 43828114 DPQDIYZEHWAIQQ-UHFFFAOYSA-N 196.464 3.127 50 40 AGGB ClCCCCOCc1ccccc1 2525159 VRAARYWXGUUQRR-UHFFFAOYSA-N 198.693 3.222 50 40 AGGB C=C(C=O)[C@@H](C)CCC=C(C)C 2559065 FAGYGFPZNTYLAO-JTQLQIEISA-N 166.264 3.124 50 40 AGGB C[C@@H]1CC[C@@](C)(C(=O)Cl)C1(C)C 1667709 MCSGEBVLLSLSNN-XCBNKYQSSA-N 188.698 3.214 50 40 AGGB C=C(C)CCCCBr 83119922 AHUKNASLOVJVKX-UHFFFAOYSA-N 177.085 3.128 50 40 AGGB Cc1cc(C)cc(CCl)c1 49826953 FYNVRRYQTHUESZ-UHFFFAOYSA-N 154.640 3.042 50 40 AGGB in-vitro O[C@H]1CCCCCCCC[C@H]1Cl 5124753 AYKLLSJDALNICZ-ZJUUUORDSA-N 190.714 3.089 50 40 AGGB Cc1ccc(C(=O)[C@H](C)Cl)cc1C 3319109 DCNJHKGGMWFXTB-VIFPVBQESA-N 196.677 3.113 50 40 AGGB Cc1ccc2nc(CCl)sc2c1 39185649 WDLCZOZRVHSGCS-UHFFFAOYSA-N 197.690 3.344 50 40 AGGB Cc1ccc([C@@H](C)Br)cc1 57368585 DMQHFJJRWZJNLF-MRVPVSSYSA-N 199.091 3.451 50 40 AGGB in-vitro ClCc1cc(Cl)c(Cl)cn1 95642497 QUAHYVNBPSFMCD-UHFFFAOYSA-N 196.464 3.127 50 40 AGGB CC[C@@H](C)N(C(=O)Cl)[C@H](C)CC 2584563 QVMFDLLOVZUZLH-HTQZYQBOSA-N 191.702 3.244 50 40 AGGB CCCCCC(C)(C)N=C=S 1755732 WPMQCFOALWRKBG-UHFFFAOYSA-N 171.309 3.448 50 40 AGGB Cc1ccc([C@H]2CCC=C(C#N)O2)cc1 4267787 LQGHZOVHZABRIE-CYBMUJFWSA-N 199.253 3.254 50 40 AGGB Cc1ccc(C)c(CCCl)c1 53144550 VYHMCETVHBOXNR-UHFFFAOYSA-N 168.667 3.085 50 40 AGGB C=Cc1ccc(N=C=S)cc1 2564140 VLYLPZIBVLBOLH-UHFFFAOYSA-N 161.229 3.064 50 40 AGGB Clc1ccc(C(Cl)Cl)nc1 100361467 HZJWJQFRKUPIMU-UHFFFAOYSA-N 196.464 3.211 50 40 AGGB CC1=C(C#[N+][O-])C(C)(C)CCC1 5048166 ORVCRUQGTRRJOB-UHFFFAOYSA-N 165.236 3.344 50 40 AGGB CC[C@H](Cl)CCCCl 60050126 QUBRHRAWRVZUFZ-LURJTMIESA-N 155.068 3.023 50 40 AGGB in-vitro CC(C)CCNCCCCCCl 1598719 MMIHJYSLKYSQQJ-UHFFFAOYSA-N 191.746 3.031 50 40 AGGB C[C@H](Cl)c1nc2ccccc2o1 26516070 PBDKIPQEQVWJHW-LURJTMIESA-N 181.622 3.128 50 40 AGGB in-vitro CC/C(C)=C/CC/C(C)=C\C=O 31982258 BCEQJZNLIKMDEU-HOLFWZHHSA-N 166.264 3.268 50 40 AGGB [C-]#[N+]Cc1cc(C[N+]#[C-])c(C)cc1C 104510480 XACZJXFTROIUGQ-UHFFFAOYSA-N 184.242 3.142 50 40 AGGB C[C@@H](Cl)c1nc2ccccc2o1 26516068 PBDKIPQEQVWJHW-ZCFIWIBFSA-N 181.622 3.128 50 40 AGGB in-vitro Cc1cc(C)c(SC#N)c(C)c1 399388 JWUVOBXFPXHNDZ-UHFFFAOYSA-N 177.272 3.185 50 40 AGGB ClC1=C[C@@H]2CC[C@@H](C2)[C@H]1Cl 1683048 RQQXREWCMYDFMH-GKROBHDKSA-N 177.074 3.146 50 40 AGGB CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)N=C=S 5191409 JPUCWJZXLGZCHP-IQJOONFLSA-N 195.331 3.304 50 40 AGGB CSSCc1ccccc1 1646881 NWYGPVZOBBHKLI-UHFFFAOYSA-N 170.302 3.198 50 40 AGGB endogenous,in-man CCc1ccc(O[Si](C)(C)C)cc1 195769043 KIEPAPDECCHXNJ-UHFFFAOYSA-N 194.350 3.463 50 40 AGGB CCCC[C@@H](CC)COCCCl 6051286 NPLCQPLXTGKYAQ-SNVBAGLBSA-N 192.730 3.458 50 40 AGGB CC(C)(C)c1ccc(/C=C\C=O)cc1 83262167 ICSATJUWLAEQQU-PLNGDYQASA-N 188.270 3.196 50 40 AGGB Cc1ccc2nc([C@@H](F)Cl)[nH]c2c1 72265850 RKSGFYWDHNGXGI-MRVPVSSYSA-N 198.628 3.078 50 40 AGGB C=Cc1ccc(C(=O)[C@@H](C)Cl)cc1 307653706 QDFYPGCOTDIUJK-MRVPVSSYSA-N 194.661 3.140 50 40 AGGB Fc1ccccc1SCCCl 6509783 OAKJMAGMZQYDES-UHFFFAOYSA-N 190.670 3.157 50 40 AGGB CC(=C(C#N)C#N)c1ccc(C)c(C)c1 2738218 WYJRMNQMESLHJM-UHFFFAOYSA-N 196.253 3.124 50 40 AGGB Cl[C@@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2 104049347 JAUWSFRBDNDALH-CKIWUXSYSA-N 194.705 3.072 50 40 AGGB C[C@H]1CC[C@@H](CBr)CC1 306771231 CGJQBQWGDRNEDA-OCAPTIKFSA-N 191.112 3.208 50 40 AGGB CCCCC1CCC(N=C=O)CC1 19425154 VOTOHOJFCJFEFY-UHFFFAOYSA-N 181.279 3.071 50 40 AGGB in-vitro CSCCCCCCN=C=S 2584928 YIBXPFAXPUDDTK-UHFFFAOYSA-N 189.349 3.013 50 40 AGGB endogenous,in-man CCc1ccc(C(=O)[C@@H](C)Cl)cc1 3319037 FJOMMTNAQBVVDE-MRVPVSSYSA-N 196.677 3.059 50 40 AGGB C[C@@H](Cl)c1ccc(F)cc1 3349014 ZWOBTWLZWFIELC-ZCFIWIBFSA-N 158.603 3.126 50 40 AGGB in-vitro CC(C)CCCCCl 2569759 YESHSLGUAPTMLI-UHFFFAOYSA-N 134.650 3.052 50 40 AGGB FC(F)Oc1ccc(CCl)cc1 20077980 NNWKDZQUVHBHPV-UHFFFAOYSA-N 192.592 3.027 50 40 AGGB in-vitro Cc1ccc2c(c1)[C@@H](Cl)CC2 49634956 NYDMAFJOOZKOSI-JTQLQIEISA-N 166.651 3.221 50 40 AGGB Cl/C=C(/Cl)C(Cl)Cl 95902982 JUGQRTGGLWOBPG-OWOJBTEDSA-N 179.861 3.109 50 40 AGGB Cc1cccc(OCCCCl)c1C 22171739 TWVSUDKCGWJUFQ-UHFFFAOYSA-N 198.693 3.311 50 40 AGGB in-vitro CC(C)P(=O)(Cl)Cl 95749607 KLHAQQISVPLKAI-UHFFFAOYSA-N 160.968 3.066 50 40 AGGB C/C=C(/CC)[C@H](C#N)O[Si](C)(C)C 195760046 KZHYMHORNDFLKE-MBACFSSFSA-N 197.354 3.086 50 40 AGGB Cl[C@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21 100355406 QEMJNAQNPWWHMW-VFCFLDTKSA-N 170.683 3.050 50 40 AGGB CCCCC[C@H](C)SC#N 2033754 NHIITCMFXJRSAQ-QMMMGPOBSA-N 157.282 3.169 50 40 AGGB CC(C)Oc1cccc(CCl)c1 21499585 WBOJRMMVAQIUEN-UHFFFAOYSA-N 184.666 3.213 50 40 AGGB C[C@@H](Cl)c1cccc(F)c1 57218538 JRVORWRZZBKIBX-ZCFIWIBFSA-N 158.603 3.126 50 40 AGGB ClCCSC1CCCCC1 2390018 VAAOBUYKGQIDFC-UHFFFAOYSA-N 178.728 3.291 50 40 AGGB Cc1ccc(C(=O)[C@@H](C)Cl)c(C)c1 19277964 SCDFGRIXSYBHBM-SECBINFHSA-N 196.677 3.113 50 40 AGGB CC[C@H](N=C=S)c1cccs1 49530953 KATCHVMZAHTNPP-ZETCQYMHSA-N 183.301 3.302 50 40 AGGB C[C@H](Cl)c1ccc(F)c(F)c1 54009821 JROOYCGCPLLVMQ-YFKPBYRVSA-N 176.593 3.265 50 40 AGGB in-vitro CCCCCC/C=C/C=C\C=O 100291325 UVIUIIFPIWRILL-GOJKSUSPSA-N 166.264 3.268 50 40 AGGB Cc1nc2cc(CCl)ccc2s1 3182042 QZFLAUOKNXRSMY-UHFFFAOYSA-N 197.690 3.344 50 40 AGGB Cc1ccc(C)c(OCCCCl)c1 2545275 KKKALMTZUKVBQZ-UHFFFAOYSA-N 198.693 3.311 50 40 AGGB Cc1ccc2nc([C@H](F)Cl)[nH]c2c1 72265851 RKSGFYWDHNGXGI-QMMMGPOBSA-N 198.628 3.078 50 40 AGGB CC(C)c1cc(SC#N)ccc1O 1661520 PFOFFYXKDJXQHP-UHFFFAOYSA-N 193.271 3.089 50 40 AGGB Cc1cccc(C(=O)CCCCl)c1 2514110 FGISHBQXRZRKJX-UHFFFAOYSA-N 196.677 3.197 50 40 AGGB C=CC[C@@H](/C=C(/C=O)CC)CC 3861680 QAFGEOHWEQLURJ-NGPGYTDTSA-N 166.264 3.124 50 40 AGGB C=CCC[Si](C)(C)CCl 195760920 LWFUCPVQVHMPIG-UHFFFAOYSA-N 162.736 3.049 50 40 AGGB Cc1cccc(CCl)c1C 1598580 CHMJJIHXWABUHA-UHFFFAOYSA-N 154.640 3.042 50 40 AGGB O=C/C=C\C=C\C=C/c1ccccc1 8580915 PIPFDCCYIUAHAC-SFRGDWEISA-N 184.238 3.011 50 40 AGGB CC(C)=CCC/C(C)=C\C#N 5290886 HLCSDJLATUNSSI-YFHOEESVSA-N 149.237 3.203 50 40 AGGB in-vitro N#CSCc1cccc(Cl)c1 36533320 PZXHWNKSYWWTLT-UHFFFAOYSA-N 183.663 3.054 50 40 AGGB CC1(C)CCC(Br)CC1 59429146 UKBCEHVBRSAZMG-UHFFFAOYSA-N 191.112 3.350 50 40 AGGB in-vitro Cc1cc(CCl)ccc1Cl 78745894 BNINSXCMJBCDPZ-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB CC1(C)[C@H]2CC[C@@H](C2)[C@]1(C)N=C=S 306121663 JPUCWJZXLGZCHP-QXEWZRGKSA-N 195.331 3.304 50 40 AGGB in-vitro C=Cc1ccc(C(=O)[C@H](C)Cl)cc1 307653707 QDFYPGCOTDIUJK-QMMMGPOBSA-N 194.661 3.140 50 40 AGGB [N-]=[N+]=Nc1ccc(C(=O)Cl)cc1 31317660 XXKYTTAVNYTVFC-UHFFFAOYSA-N 181.582 3.007 50 40 AGGB C/C=C(\CC)[C@@H](C#N)O[Si](C)(C)C 195760041 KZHYMHORNDFLKE-OLKPEBQYSA-N 197.354 3.086 50 40 AGGB Cc1ccc(SCCCl)cc1 1596058 MIQDWQOHZJYLBJ-UHFFFAOYSA-N 186.707 3.326 50 40 AGGB in-vitro CCC(C)(C)CCBr 2392156 GWWATHHONYAKKM-UHFFFAOYSA-N 179.101 3.208 50 40 AGGB in-vitro N#C[C@@H](Cl)c1ccccc1Cl 45626876 MLWYHTPUZYQZSY-MRVPVSSYSA-N 186.041 3.143 50 40 AGGB CCS(F)(F)(F)(F)F 138900363 GPLWZXKWPFGOST-UHFFFAOYSA-N 156.119 3.305 50 40 AGGB COc1ccc(Cl)c(N=C=S)c1 7065913 MNWRATYCNLOFSR-UHFFFAOYSA-N 199.662 3.083 50 40 AGGB in-vitro CCC1CCC(Br)CC1 57368716 IWYQXILOJXHWPY-UHFFFAOYSA-N 191.112 3.350 50 40 AGGB ClCCc1cncc2ccccc12 68949287 MBQWMVZBDREDIS-UHFFFAOYSA-N 191.661 3.016 50 40 AGGB C=Cc1ccc(CBr)cc1 72265668 VTPQLJUADNBKRM-UHFFFAOYSA-N 197.075 3.225 50 40 AGGB N#C[C@H](Cl)c1cccc(Cl)c1 45626837 REPYNVZQNGNKHR-QMMMGPOBSA-N 186.041 3.143 50 40 AGGB C/C(=C/C#N)c1ccc(C)c(C)c1 34926253 QFRUJWDBFOIDOH-POHAHGRESA-N 171.243 3.230 50 40 AGGB Cc1ccc2oc([C@@H](C)Cl)nc2c1 37746497 JPBSWLPHSWICJF-SSDOTTSWSA-N 195.649 3.436 50 40 AGGB N#C/C(Cl)=C1\CCc2ccccc21 38973781 JIOKTJJUKXZRGS-KHPPLWFESA-N 189.645 3.106 50 40 AGGB Cc1cccc(N=C=S)c1Cl 6318117 XQQWTOJRRSBQOL-UHFFFAOYSA-N 183.663 3.383 50 40 AGGB Fc1ccc(C#CCCCCl)cc1 95632503 NRADIFVPFXXGDZ-UHFFFAOYSA-N 196.652 3.196 50 40 AGGB CC/C(C)=C/CC/C(C)=C/C=O 2006748 BCEQJZNLIKMDEU-NSJFVGFPSA-N 166.264 3.268 50 40 AGGB C[C@@H](Cl)c1ccc(F)c(F)c1 54009822 JROOYCGCPLLVMQ-RXMQYKEDSA-N 176.593 3.265 50 40 AGGB in-vitro [N-]=[N+]=Nc1ccccc1CCl 91305683 MOVOUDHUOLTHAC-UHFFFAOYSA-N 167.599 3.367 50 40 AGGB in-vitro CCC[C@H]1CCC(Cl)=C(C=O)C1 96373438 OFJYWFVNIFMDKO-QMMMGPOBSA-N 186.682 3.278 50 40 AGGB C[C@@H](Cl)CCCCCl 104712147 XHDMWHORPPOABH-ZCFIWIBFSA-N 155.068 3.023 50 40 AGGB BrC/C=C\c1ccccc1 71789409 RUROFEVDCUGKHD-DAXSKMNVSA-N 197.075 3.095 50 40 AGGB C[C@H](Cl)CCC(=O)c1ccccc1 32911448 IDVRANFLJHDQIH-VIFPVBQESA-N 196.677 3.277 50 40 AGGB Cc1ccc2sc(CCl)nc2c1 37194631 JTAKLGFADWCFCL-UHFFFAOYSA-N 197.690 3.344 50 40 AGGB ClCc1cc(-c2ccccc2)no1 169505 WKLODVHSLLFKMY-UHFFFAOYSA-N 193.633 3.080 50 40 AGGB in-vitro ClCCCC#Cc1cccs1 95632799 UVJXEJLHVCAVOJ-UHFFFAOYSA-N 184.691 3.119 50 40 AGGB CCCc1ccc(C(=O)Cl)cc1 2140819 NZYPCJXREKMMCJ-UHFFFAOYSA-N 182.650 3.018 50 40 AGGB BrCC1CCCCCC1 54711048 ZPGBMJCYYSEZBK-UHFFFAOYSA-N 191.112 3.352 50 40 AGGB in-vitro CC1CCC(CCl)CC1 78749822 UURNLXIWBYIBFP-UHFFFAOYSA-N 146.661 3.052 50 40 AGGB CCCC[Si](C)(CCl)CCl 195760923 BYRMANBYAFPAII-UHFFFAOYSA-N 199.197 3.421 50 40 AGGB O[C@@H]1CCCCCCCC[C@H]1Cl 5124751 AYKLLSJDALNICZ-NXEZZACHSA-N 190.714 3.089 50 40 AGGB ClCc1cc2ccccc2o1 6118044 LSGCBNJHZGJEEJ-UHFFFAOYSA-N 166.607 3.172 50 40 AGGB in-vitro CCCCCCCN(C)CCCl 100933134 BXAVMEARMNACEG-UHFFFAOYSA-N 191.746 3.127 50 40 AGGB CC[C@@H](N=C=S)c1ccccc1 2548097 KLNMIWGOGGBFNV-SNVBAGLBSA-N 177.272 3.241 50 40 AGGB Cl[C@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12 100355408 QEMJNAQNPWWHMW-MBGOZMDMSA-N 170.683 3.050 50 40 AGGB S=C=Nc1nc2ccccc2s1 20153801 BOPXGBDKSQDNAT-UHFFFAOYSA-N 192.268 3.031 50 40 AGGB C[C@@H](Br)C1CCCCC1 88258622 DYGXAQIAUFEJTH-SSDOTTSWSA-N 191.112 3.350 50 40 AGGB in-vitro Cc1cccc(CCCl)c1C 60711208 JZQNOCDNEFYNCT-UHFFFAOYSA-N 168.667 3.085 50 40 AGGB Cl[C@H]1C[C@@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2 104049340 JAUWSFRBDNDALH-AMDVPWGISA-N 194.705 3.072 50 40 AGGB CCc1ccc(CCCCl)cc1N 199792224 RHDALGADCFSISN-UHFFFAOYSA-N 197.709 3.003 50 40 AGGB Fc1cccc(C#CCCCCl)c1 95632465 PQYFIXHNKMZIIC-UHFFFAOYSA-N 196.652 3.196 50 40 AGGB BrCCCC1CCCC1 59291209 SPKXUEDYUGDPMH-UHFFFAOYSA-N 191.112 3.352 50 40 AGGB O=C(Cl)CCCCc1ccccc1 11631157 VSHULXBTMXBAAP-UHFFFAOYSA-N 196.677 3.165 50 40 AGGB in-vitro CC/C(C)=C\CCBr 83312334 VNXHKKCMHWXNJW-ALCCZGGFSA-N 177.085 3.128 50 40 AGGB ClC(Cl)=CC(Cl)Cl 2539590 XPIGFCKQOOBTLK-UHFFFAOYSA-N 179.861 3.109 50 40 AGGB in-vitro Cl[C@@H]1CCCO[C@H]1c1ccccc1 1684639 UFPNQKLWOZEGNN-MNOVXSKESA-N 196.677 3.146 50 40 AGGB C[C@H](Cl)c1cccc(F)c1 57218537 JRVORWRZZBKIBX-LURJTMIESA-N 158.603 3.126 50 40 AGGB C=C(C)P(=O)(Cl)Cl 95670741 ISSPMRBORSXZOF-UHFFFAOYSA-N 158.952 3.191 50 40 AGGB ClC1C2CC3CC(C2)CC1C3 2545402 DPCLLPAHJSYBTE-UHFFFAOYSA-N 170.683 3.050 50 40 AGGB CC(C)Oc1ccc(N=C=S)cc1 11802434 VCLAOKLKSZWCMH-UHFFFAOYSA-N 193.271 3.208 50 40 AGGB in-vitro CC(C)Cc1ccc(C(=O)Cl)cc1 39240331 APGFKFVPGXOPPO-UHFFFAOYSA-N 196.677 3.264 50 40 AGGB [C-]#[N+][C@H]1C[C@H]2CC[C@@]1(C)C2(C)C 100746181 JXDIFNDXWYXQNB-WCABBAIRSA-N 163.264 3.120 50 40 AGGB in-vitro Fc1ccc(F)c(/C=C/CCl)c1 83141885 BQORONBSXKWTEZ-OWOJBTEDSA-N 188.604 3.217 50 40 AGGB in-vitro CCCc1ccc(C(=O)CCl)cc1 3276774 HGGGYHSECBWQGE-UHFFFAOYSA-N 196.677 3.061 50 40 AGGB O=C/C=C\C=C/C=C\c1ccccc1 17146048 PIPFDCCYIUAHAC-DLABYIDUSA-N 184.238 3.011 50 40 AGGB Cc1nc2ccccc2cc1CCl 11535849 CEGMXLHVLSIWPE-UHFFFAOYSA-N 191.661 3.282 50 40 AGGB [C-]#[N+]Cc1ccc(Cl)cc1Cl 95698212 NBHOIQKHEWJXER-UHFFFAOYSA-N 186.041 3.413 50 40 AGGB ClCC(Cl)=C(Cl)Cl 2023410 UMGQVBVEWTXECF-UHFFFAOYSA-N 179.861 3.111 50 40 AGGB N#C/C=C(/Cl)c1ccc(Cl)cc1 33374125 HAOPARUBVPVOCT-WEVVVXLNSA-N 198.052 3.443 50 40 AGGB C[C@H](CCc1ccccc1)C(=O)Cl 1682858 PUPIOOXFPITOGF-SECBINFHSA-N 196.677 3.021 50 40 AGGB CC(C)(C)[C@H](Cl)CCC(=O)Cl 2579328 YLEUFFLCXANONG-ZCFIWIBFSA-N 197.105 3.186 50 40 AGGB C[C@@H](Br)c1ccsc1 39190032 XXTBLEISCRHFLM-RXMQYKEDSA-N 191.093 3.204 50 40 AGGB Cc1ccc(CCl)c(Cl)c1 95931702 RQYVMDCDEGTWQD-UHFFFAOYSA-N 175.058 3.387 50 40 AGGB in-vitro Fc1ccc2ncc(CCl)cc2c1 72226739 CQRDVJINLREPIM-UHFFFAOYSA-N 195.624 3.113 50 40 AGGB N#CSCc1ccc(Cl)cc1 1687444 LCVXZQSGKZLSOR-UHFFFAOYSA-N 183.663 3.054 50 40 AGGB ClCCCCCCCCl 1769329 PSEMXLIZFGUOGC-UHFFFAOYSA-N 169.095 3.415 50 40 AGGB CCO[C@@H](CCCl)c1ccccc1 1691309 DTXVPDFYMAYILK-NSHDSACASA-N 198.693 3.393 50 40 AGGB Fc1ccc2ccc(CCl)nc2c1 83316389 YPSOTJHBUAMSGH-UHFFFAOYSA-N 195.624 3.113 50 40 AGGB CCCCCCCC[C@H](O)CCl 136817897 JLKRHHRINGEOPR-JTQLQIEISA-N 192.730 3.337 50 40 AGGB C=C1CCC(CBr)CC1 52507896 HNICCJHRSDHCEC-UHFFFAOYSA-N 189.096 3.128 50 40 AGGB CCCCC[C@@H](CC)N=C=S 3882606 IUOQCUQCXBFNRI-SECBINFHSA-N 171.309 3.448 50 40 AGGB Fc1cc(F)cc(/C=C\CCl)c1 95935281 RPGOPMDUJBLWGS-UPHRSURJSA-N 188.604 3.217 50 40 AGGB CCCC[C@@H](Br)CC 2039055 MLHXKYLLJRLHGH-ZETCQYMHSA-N 179.101 3.350 50 40 AGGB Cl[C@H]1CCCc2ccccc21 49634871 URZAPYFJGQXLKY-JTQLQIEISA-N 166.651 3.303 50 40 AGGB in-vitro N#Cc1ccc(C(Cl)Cl)cc1 159504 NMXMVMJWZDVFMH-UHFFFAOYSA-N 186.041 3.034 50 40 AGGB in-vitro ClCCc1ccc2ncccc2c1 82703780 LTMSMSLODQKBFL-UHFFFAOYSA-N 191.661 3.016 50 40 AGGB C[Si](C)(C)OC1CCCCC1 195760971 PGRDNHQIURCHPZ-UHFFFAOYSA-N 172.344 3.171 50 40 AGGB Cc1cccc(C(=O)[C@@H](C)Cl)c1C 238427324 IZSLKBOZUVRTRG-SECBINFHSA-N 196.677 3.113 50 40 AGGB CCC[C@H](CC)N(CC)CCCl 2044015 NMOWQKRPRQDDPO-JTQLQIEISA-N 191.746 3.126 50 40 AGGB C[C@@H]1CC[C@](C)(C(=O)Cl)C1(C)C 1667707 MCSGEBVLLSLSNN-GMSGAONNSA-N 188.698 3.214 50 40 AGGB CC[C@@H](Cl)c1ccccc1 49701347 MZMVVHAHSRJOEO-SECBINFHSA-N 154.640 3.377 50 40 AGGB in-vitro Cc1cc(C)c(C#CCCl)cc1C 83138232 ZQQBLWAXWGWDOK-UHFFFAOYSA-N 192.689 3.202 50 40 AGGB CC(C)(C)c1ccccc1C(=O)Cl 20357960 ZQOZLLNCVHPQMV-UHFFFAOYSA-N 196.677 3.363 50 40 AGGB CC(C)(C)C/C=C/CCl 104688369 FEHYLKNCXQWGTF-SNAWJCMRSA-N 146.661 3.218 50 40 AGGB O=C/C=C\C=C/C=C/c1ccccc1 8603174 PIPFDCCYIUAHAC-WZMSQFCASA-N 184.238 3.011 50 40 AGGB C/C(=C/C#N)CCc1ccccc1 1233747 QELCXXZZKSRBET-LUAWRHEFSA-N 171.243 3.089 50 40 AGGB CC1(C)[C@H](CCl)C1(Cl)Cl 71789878 VANFHKYWQQMTOS-BYPYZUCNSA-N 187.497 3.055 50 40 AGGB N#C/C=C/c1cccc(C(F)(F)F)c1 6092335 AQKTWIMZLCJHDR-DUXPYHPUSA-N 197.159 3.242 50 40 AGGB in-vitro C[C@H](Br)c1ccsc1 39190031 XXTBLEISCRHFLM-YFKPBYRVSA-N 191.093 3.204 50 40 AGGB CC(C)[Si](C)(C)OCCCCl 238216143 QHUYKJXXJFRGFC-UHFFFAOYSA-N 194.778 3.247 50 40 AGGB ClCc1coc(-c2ccccc2)n1 4200384 ANSKJZIDWXDAJW-UHFFFAOYSA-N 193.633 3.080 50 40 AGGB in-vitro C[C@@H](Cl)CC[Si](C)(C)CCl 195760922 RDOXCUSTJJHLNP-SSDOTTSWSA-N 199.197 3.490 50 40 AGGB CC(C)Oc1ccccc1CCl 21019777 XGMOUOKJHCYSDS-UHFFFAOYSA-N 184.666 3.213 50 40 AGGB in-vitro Cc1cc(C)c2c(c1)C[C@H]2Cl 68568782 XRQHTAZEJKYHSD-SECBINFHSA-N 166.651 3.139 50 40 AGGB C=C(C)CCCCCCl 2567409 INYVTNOWFXTSFY-UHFFFAOYSA-N 146.661 3.362 50 40 AGGB Cl[C@H]1CCCO[C@H]1c1ccccc1 1684637 UFPNQKLWOZEGNN-QWRGUYRKSA-N 196.677 3.146 50 40 AGGB Cc1ccc2nc(CCl)ccc2c1 34359996 CSLGYHQUXRUXPX-UHFFFAOYSA-N 191.661 3.282 50 40 AGGB O=C(Cl)/C=C/C=C/c1ccccc1 33432842 VBSYMODXUFYOLA-KBXRYBNXSA-N 192.645 3.021 50 40 AGGB COc1ccc2oc(CCl)cc2c1 26422713 BJWHSCUFBASVMY-UHFFFAOYSA-N 196.633 3.180 50 40 AGGB CC[Si](C)(C)O[Si](C)(C)CC 195775390 XODWWDLLPURTOQ-UHFFFAOYSA-N 190.435 3.453 50 40 AGGB O=C/C(=C/c1ccco1)c1ccccc1 5226795 JPESOGFYFXAURP-XFXZXTDPSA-N 198.221 3.019 50 40 AGGB endogenous,in-man CSP(C)P(C)(C)=S 2577827 YSRHUVJIFFEQEF-UHFFFAOYSA-N 186.222 3.030 50 40 AGGB O=C(Cl)c1cccc2ccsc12 12370195 JILFWFGWWHGBHQ-UHFFFAOYSA-N 196.658 3.280 50 40 AGGB Cl[C@@H]1C[C@H]2C[C@H]1[C@@H]1[C@@H]2[C@H]2C=C[C@H]1C2 104049344 JAUWSFRBDNDALH-AOBMHGRSSA-N 194.705 3.072 50 40 AGGB CCc1ccccc1C(=O)[C@H](C)Cl 238309097 VPYQUIRRLTXPIX-QMMMGPOBSA-N 196.677 3.059 50 40 AGGB N#CC1=C[C@@H]2CCCC[C@H]2CC1 4896114 RLEPFSDBNRLXMW-QWRGUYRKSA-N 161.248 3.037 50 40 AGGB