smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COC(=O)C[C@@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 217802985 IAVIOSIECRAVBW-CROMWVBPSA-N 453.451 0.882 70 40 JCIB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)ccc1OC 216841405 UARUKZDRCCHVMA-UHFFFAOYSA-N 482.584 0.792 70 40 JCIB COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 216788622 HVFHPMJDNCOYFL-UHFFFAOYSA-N 468.557 0.531 70 40 JCIB CCS(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C1 216828794 XWXUEYXQNLWFDQ-MRXNPFEDSA-N 458.606 0.623 70 40 JCIB CCS(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)C1 216828828 XWXUEYXQNLWFDQ-INIZCTEOSA-N 458.606 0.623 70 40 JCIB CN1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(S(=O)(=O)N(C)C)cc3)cc2)CC1 216834770 KKQAICROTRGHHZ-UHFFFAOYSA-N 496.611 0.891 70 40 JCIB COc1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCN(C)CC1 216785612 WFMICOUMKDXZQQ-UHFFFAOYSA-N 468.557 0.531 70 40 JCIB CNS(=O)(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1N1CCN(C)CC1 216791750 SJMGYHXPLDGCJN-UHFFFAOYSA-N 467.573 0.246 70 40 JCIB COC(=O)C[C@]12C(=O)NCCN1[C@@H](c1ccco1)[C@@H]1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]12 217803065 IAVIOSIECRAVBW-GBPOLFSSSA-N 453.451 0.882 70 40 JCIB CCNS(=O)(=O)c1cc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)ccc1N1CCN(C)CC1 216794881 YFDCJARCVFVPHP-UHFFFAOYSA-N 481.600 0.636 70 40 JCIB COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1 216806950 UOYCYFQXQQCDIF-UHFFFAOYSA-N 496.611 0.891 70 40 JCIB CCc1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 217360148 GWCQPUMHZWNQBC-PFKOEMKTSA-N 486.477 0.919 70 40 JCIB CCOc1cc(O)c2c(=O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)coc2c1 217357027 PHTZWFITMNFQCB-LDBVRRDLSA-N 460.435 0.743 70 40 JCIB COCCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCCOC)[C@@H]1c1ccc2c(c1)OCO2 217659725 CWUBYUVPEPMVTM-YXTQBTIXSA-N 452.456 0.834 70 40 JCIB