smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1ccc(C)c2c1CCC[C@H]2Cl 49634893 ABHWZPXHFMHKAT-LLVKDONJSA-N 194.705 3.920 50 30 AHGC CC[C@@H](C)c1ccc(C(=O)Cl)cc1 39057083 CIWJDUCJGYWRLN-MRVPVSSYSA-N 196.677 3.579 50 30 AHGC Cc1ccc([C@H](Cl)C(C)C)cc1 49701444 AAGFTZAYXBVFGB-LLVKDONJSA-N 182.694 3.931 50 30 AHGC CCC[C@H](C)CCCBr 60712631 MRLAKDCGXYAZCI-QMMMGPOBSA-N 193.128 3.598 50 30 AHGC CCCCc1ccc(CCl)cc1 49779810 ZFZDHCZLDOAJCA-UHFFFAOYSA-N 182.694 3.768 50 30 AHGC Cc1csc2c(CCl)cccc12 238554363 WFWKHZVGOYBOBT-UHFFFAOYSA-N 196.702 3.949 50 30 AHGC CC(C)(C)/C=C(\C#N)C(C)(C)C 1044010 ZMWHNEXFPSOEBD-VQHVLOKHSA-N 165.280 3.529 50 30 AHGC CC[C@H](Cl)CCCCCCl 198699651 LIKSOBPPKMSFGB-QMMMGPOBSA-N 183.122 3.803 50 30 AHGC CCCCC[C@H](C)CBr 2515984 FNVAPJKLVSMYCG-QMMMGPOBSA-N 193.128 3.598 50 30 AHGC CCCCC/C=C(/C=O)CCCC 2019865 LYGMPIZYNJGJKP-ZRDIBKRKSA-N 182.307 3.882 50 30 AHGC CC(C)c1cccc(C(C)(C)OO)c1 95678384 PLLRMTWSFVDQEO-UHFFFAOYSA-N 194.274 3.535 50 30 AHGC CC[C@H](Cl)c1ccc(F)cc1 49701394 QKVNOVMCALSEMW-VIFPVBQESA-N 172.630 3.516 50 30 AHGC in-vitro ClCC[C@@H](Cl)CC1CCCC1 100277902 FRMBCNSLIGUVEM-SECBINFHSA-N 195.133 3.803 50 30 AHGC CC(C)Cc1ccccc1CCl 140411696 DLVUFJUQSHGYKG-UHFFFAOYSA-N 182.694 3.624 50 30 AHGC O=C(Cl)CCCC1CCCCC1 39596836 YJNINJXESSDLSJ-UHFFFAOYSA-N 188.698 3.502 50 30 AHGC in-vitro ClCc1cccc2ccsc12 238520843 XJSUQACPZPJYPK-UHFFFAOYSA-N 182.675 3.640 50 30 AHGC CCCCP(Cl)Cl 95670783 IKNPUBSFLQLSLS-UHFFFAOYSA-N 158.996 3.576 50 30 AHGC CC[C@@H]1SS[C@@H](CC)S1 32152901 WQXXXHMEBYGSBG-WDSKDSINSA-N 180.363 3.587 50 30 AHGC CC(F)(F)[C@@H](Cl)c1ccccc1 306966205 ODIHAWXEYBWGJA-QMMMGPOBSA-N 190.620 3.622 50 30 AHGC CC[C@@H](Cl)c1ccc(F)cc1F 58141060 KYZLKOSUMHPUPF-MRVPVSSYSA-N 190.620 3.655 50 30 AHGC in-vitro CCCCCCC(C)(C)C(=O)Cl 1692458 KICJYSRARHIXHM-UHFFFAOYSA-N 190.714 3.748 50 30 AHGC C1CCC(OOC2CCCCC2)CC1 1995173 FYLJKQFMQFOLSZ-UHFFFAOYSA-N 198.306 3.600 50 30 AHGC C=C(C#N)c1cc(Cl)cc(Cl)c1 238854769 PGOZVYFFLRLPSE-UHFFFAOYSA-N 198.052 3.530 50 30 AHGC in-vitro Cc1ccc(C)c2c1CCC[C@@H]2Cl 49634891 ABHWZPXHFMHKAT-NSHDSACASA-N 194.705 3.920 50 30 AHGC Clc1ccc2c(c1)CC[C@H]2Cl 96373326 DVXJZBDUZYRPRY-SECBINFHSA-N 187.069 3.566 50 30 AHGC in-vitro FS(F)(F)c1ccccc1 101624098 AECHPKVYOLOZLF-UHFFFAOYSA-N 166.167 3.504 50 30 AHGC CCCCCC[C@@H](C)OC(=O)Cl 39252490 RDQJDTOPBOAIKG-MRVPVSSYSA-N 192.686 3.721 50 30 AHGC CCCCCC[C@H](C)OC(=O)Cl 39252492 RDQJDTOPBOAIKG-QMMMGPOBSA-N 192.686 3.721 50 30 AHGC Clc1ccc2c(c1)CC[C@@H]2Cl 96373325 DVXJZBDUZYRPRY-VIFPVBQESA-N 187.069 3.566 50 30 AHGC in-vitro CCCCC[Si](C)(C)CCl 195755010 CNHIYZYDLVDMQO-UHFFFAOYSA-N 178.779 3.663 50 30 AHGC CC(C)CCC[C@@H](C)Br 2564185 ZMWRLWROCBQAMW-MRVPVSSYSA-N 193.128 3.596 50 30 AHGC CCSc1ccccc1CCl 146607222 WAKJNQNYRVAWFW-UHFFFAOYSA-N 186.707 3.537 50 30 AHGC CP(Cl)(Cl)(Cl)Cl 111337869 JZUOAIYGQIGERU-UHFFFAOYSA-N 187.821 3.785 50 30 AHGC CC[C@H](Cl)c1ccc(F)cc1F 58141050 KYZLKOSUMHPUPF-QMMMGPOBSA-N 190.620 3.655 50 30 AHGC in-vitro CC(C)[C@H]1CC[C@@H](C)C[C@H]1Cl 55343143 OMLOJNNKKPNVKN-OPRDCNLKSA-N 174.715 3.686 50 30 AHGC Clc1ccccc1C(Cl)Cl 1848597 BXSVYGKOUULJCL-UHFFFAOYSA-N 195.476 3.816 50 30 AHGC Cc1ccc(C)c([C@H](C)Cl)c1 49701370 ZPBVKSBGMQFLMA-VIFPVBQESA-N 168.667 3.603 50 30 AHGC in-vitro CCCCC[C@@H](C)CBr 78672407 FNVAPJKLVSMYCG-MRVPVSSYSA-N 193.128 3.598 50 30 AHGC [C-]#[N+][C@@H](C)c1cccc2ccccc12 95686703 VUQGEKBLRVPKON-JTQLQIEISA-N 181.238 3.820 50 30 AHGC CC1(C)SSC(C)(C)S1 5762631 XFOWPRWOLKTTSD-UHFFFAOYSA-N 180.363 3.587 50 30 AHGC CCCCOP(Cl)Cl 95670786 SCRYMPHSJMTKHQ-UHFFFAOYSA-N 174.995 3.508 50 30 AHGC in-vitro CC[C@@H]1SS[C@H](CC)S1 32152906 WQXXXHMEBYGSBG-OLQVQODUSA-N 180.363 3.587 50 30 AHGC CC[C@H]1SS[C@H](CC)S1 32152913 WQXXXHMEBYGSBG-PHDIDXHHSA-N 180.363 3.587 50 30 AHGC Cc1ccc(F)c(CCl)c1Cl 75898741 DAEWHILYZKGPNZ-UHFFFAOYSA-N 193.048 3.526 50 30 AHGC CCC(CC)CCCBr 59291205 NWIJWFWYUFMQFL-UHFFFAOYSA-N 193.128 3.598 50 30 AHGC CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1Cl 100083009 OMLOJNNKKPNVKN-UTLUCORTSA-N 174.715 3.686 50 30 AHGC CC(C)=C1CC[C@@H](C)C/C1=C\C#N 204978213 BEEKBUDNZIYLCH-VUUNSECVSA-N 175.275 3.593 50 30 AHGC CCC[C@@H](C)CCCBr 60712627 MRLAKDCGXYAZCI-MRVPVSSYSA-N 193.128 3.598 50 30 AHGC CC(C)CCC[C@H](C)Br 49852961 ZMWRLWROCBQAMW-QMMMGPOBSA-N 193.128 3.596 50 30 AHGC C=C/C=C/O[Si](CC)(CC)CC 195813216 OPEGYIVFJNBLRP-MDZDMXLPSA-N 184.355 3.708 50 30 AHGC CC(C)=CCCC1=C(C=O)CCCC1 38614998 ZJZOLSQPHYEYOB-UHFFFAOYSA-N 192.302 3.802 50 30 AHGC CCCC[C@H](Cl)CCCCl 60148085 MZMYAXREHSQDRT-QMMMGPOBSA-N 183.122 3.803 50 30 AHGC CC[C@H](C)c1ccc(C(=O)Cl)cc1 39057084 CIWJDUCJGYWRLN-QMMMGPOBSA-N 196.677 3.579 50 30 AHGC ClC(Cl)Sc1ccccc1 137462526 LQPMUKWXWJBTRY-UHFFFAOYSA-N 193.098 3.540 50 30 AHGC CC(F)(F)[C@H](Cl)c1ccccc1 306966204 ODIHAWXEYBWGJA-MRVPVSSYSA-N 190.620 3.622 50 30 AHGC C=C/C=C/O[Si](C)(C)C(C)(C)C 195868358 FOVNQHKJPKSUOU-CMDGGOBGSA-N 184.355 3.708 50 30 AHGC CC(C)c1cccc(CCl)c1 104737074 OCFXNUNCMJFLML-UHFFFAOYSA-N 168.667 3.549 50 30 AHGC ClCC[C@H](Cl)CC1CCCC1 100277903 FRMBCNSLIGUVEM-VIFPVBQESA-N 195.133 3.803 50 30 AHGC CC1=CC(O[Si](C)(C)C)=C(C)CC1 197992705 UAQRREASMQPAOE-UHFFFAOYSA-N 196.366 3.852 50 30 AHGC CC(C)c1ccccc1OC(=O)Cl 38614208 PACHGVCDFBIVDA-UHFFFAOYSA-N 198.649 3.548 50 30 AHGC CC1=CCCC(C)(C)[C@@H]1/C=C(\C)C=O 33953499 LAGYWBZWJKHOOJ-ZJNQMXKESA-N 192.302 3.514 50 30 AHGC Cc1ccc([C@@H](Cl)CCl)cc1 117924406 WAUMFTWHNXCPNG-VIFPVBQESA-N 189.085 3.514 50 30 AHGC C=C[C@@H](Cl)CCCCCC 111899446 WQEMCADLIQDYOT-SECBINFHSA-N 160.688 3.750 50 30 AHGC Clc1cccc2c1CC[C@H]2Cl 49634986 GTUOVOUGJSMRBK-SECBINFHSA-N 187.069 3.566 50 30 AHGC in-vitro CCCC[C@@H](Cl)CCCCl 60148089 MZMYAXREHSQDRT-MRVPVSSYSA-N 183.122 3.803 50 30 AHGC Cc1ccc(C(C)C)c(CCl)c1 231223503 GUIBAZZCJFATIY-UHFFFAOYSA-N 182.694 3.857 50 30 AHGC CCCCC/C=C\C/C=C\C=C\C=O 33944596 BIXIZZVISIZZDM-JSHIYTDESA-N 192.302 3.824 50 30 AHGC Cc1ccc(C(C)C)cc1CCl 82529766 LZQCWOMPPBNFOA-UHFFFAOYSA-N 182.694 3.857 50 30 AHGC C=C[C@H](Cl)CCCCCC 111899449 WQEMCADLIQDYOT-VIFPVBQESA-N 160.688 3.750 50 30 AHGC CC(C)(C)CCCCBr 2392151 QVJRTJIUPXFNSL-UHFFFAOYSA-N 193.128 3.598 50 30 AHGC Cc1cc(CCl)c2ccccc2c1 231507709 ODICZNLVJBYVOS-UHFFFAOYSA-N 190.673 3.887 50 30 AHGC Cc1ccc(C)c([C@@H](C)Cl)c1 49701369 ZPBVKSBGMQFLMA-SECBINFHSA-N 168.667 3.603 50 30 AHGC in-vitro ClCc1cccc2sccc12 89195303 PPXADDXUFFUHEJ-UHFFFAOYSA-N 182.675 3.640 50 30 AHGC CC1=CCCC(C)(C)[C@H]1/C=C(\C)C=O 33953500 LAGYWBZWJKHOOJ-OANVXVOSSA-N 192.302 3.514 50 30 AHGC CC(C)[C@H]1CC[C@@H](C)C[C@@H]1Cl 100083013 OMLOJNNKKPNVKN-BBBLOLIVSA-N 174.715 3.686 50 30 AHGC ClCc1ccc(C2CCC2)cc1 98209865 SBTDFAQEWXVTHL-UHFFFAOYSA-N 180.678 3.693 50 30 AHGC in-vitro FCCCCCCCCCl 2034572 JVNBJLUJOYZINW-UHFFFAOYSA-N 166.667 3.535 50 30 AHGC CCCSSCc1ccco1 34741235 YCXWJNAAXGVFED-UHFFFAOYSA-N 188.317 3.571 50 30 AHGC endogenous,in-man CC(C)c1ccc(OC(=O)Cl)cc1 38363570 XYXONCCUDWNAHA-UHFFFAOYSA-N 198.649 3.548 50 30 AHGC CC[C@@H](Cl)c1ccc(F)cc1 49701397 QKVNOVMCALSEMW-SECBINFHSA-N 172.630 3.516 50 30 AHGC in-vitro C[C@H](Cl)c1ccc2scnc2c1 584907634 VBLITEVHYIURRX-LURJTMIESA-N 197.690 3.596 50 30 AHGC CCC[C@H]1CC[C@H](CCl)CC1 255004250 VVYNGSIUFLLTCU-MGCOHNPYSA-N 174.715 3.832 50 30 AHGC CC(C)(C)C1CCC(Cl)CC1 57332944 UFKRVFDHUZGOKG-UHFFFAOYSA-N 174.715 3.830 50 30 AHGC Cc1ccc([C@H](Cl)CCl)cc1 117924408 WAUMFTWHNXCPNG-SECBINFHSA-N 189.085 3.514 50 30 AHGC C[C@@H](Cl)c1ccc2scnc2c1 584907635 VBLITEVHYIURRX-ZCFIWIBFSA-N 197.690 3.596 50 30 AHGC Clc1cccc2c1CC[C@@H]2Cl 49634984 GTUOVOUGJSMRBK-VIFPVBQESA-N 187.069 3.566 50 30 AHGC in-vitro Cc1ccc([C@@H](Cl)C(C)C)cc1 49701445 AAGFTZAYXBVFGB-NSHDSACASA-N 182.694 3.931 50 30 AHGC CC[C@@H](Cl)CCCCCCl 198699668 LIKSOBPPKMSFGB-MRVPVSSYSA-N 183.122 3.803 50 30 AHGC