Skip to main content
. 2022 Apr 3;76(7):4393–4404. doi: 10.1007/s11696-022-02170-8

Table 4.

The list of all designed molecules with their SMILES notation and calculated activities

Molecule SMILES notation Ac(calc.)
A CSc1nc2c(n1C(=O)c1ccc(cc1)OC)cc1c(c2)OCCO1 − 3.0608
A1 CSc1nc2c(n1C(=O)c1ccc(cc1)OC(C)C)cc1c(c2)OCCO1 − 2.8396
A2 CSc1nc2c(n1C(=O)c1ccc(cc1)OCC1CC1)cc1c(c2)OCCO1 − 2.7599
A3 COc1ccc(cc1)C(=O)n1c(SC(C)C)nc2c1cc1OCCOc1c2 − 2.8704
A4 COCOc1ccc(cc1)C(=O)n1c(SC)nc2c1cc1OCCOc1c2 − 2.801
A5 COCSc1nc2c(n1C(=O)c1ccc(cc1)OC)cc1c(c2)OCCO1 − 2.791

Ac(calc.) calculated values for -pIC50 with the application of the best QSAR model