Molecule,Canonical SMILES,Formula,MW,#Heavy atoms,#Aromatic heavy atoms,Fraction Csp3,#Rotatable bonds,#H-bond acceptors,#H-bond donors,MR,TPSA,iLOGP,XLOGP3,WLOGP,MLOGP,Silicos-IT Log P,Consensus Log P,ESOL Log S,ESOL Solubility (mg/ml),ESOL Solubility (mol/l),ESOL Class,Ali Log S,Ali Solubility (mg/ml),Ali Solubility (mol/l),Ali Class,Silicos-IT LogSw,Silicos-IT Solubility (mg/ml),Silicos-IT Solubility (mol/l),Silicos-IT class,GI absorption,BBB permeant,Pgp substrate,CYP1A2 inhibitor,CYP2C19 inhibitor,CYP2C9 inhibitor,CYP2D6 inhibitor,CYP3A4 inhibitor,log Kp (cm/s),Lipinski #violations,Ghose #violations,Veber #violations,Egan #violations,Muegge #violations,Bioavailability Score,PAINS #alerts,Brenk #alerts,Leadlikeness #violations,Synthetic Accessibility
Molecule 1,N#Cc1ccc(cc1)CCOc1cncc2n1c(nn2)c1ccc(cc1)C#N,C21H14N6O,366.38,28,21,0.10,5,6,0,101.43,99.89,2.79,3.46,3.16,1.83,3.17,2.88,-4.52,1.12e-02,3.05e-05,Moderately soluble,-5.24,2.11e-03,5.76e-06,Moderately soluble,-7.05,3.30e-05,8.99e-08,Poorly soluble,High,No,No,Yes,Yes,Yes,No,Yes,-6.08,0,0,0,0,0,0.55,0,0,1,3.36
Molecule 2,N#Cc1ccc(cc1)c1nnc2n1c(OCCc1ccc(cc1)S(=O)(=O)O)cnc2,C20H15N5O4S,421.43,30,21,0.10,6,8,1,106.58,138.85,0.49,2.49,3.61,1.86,1.49,1.99,-4.14,3.03e-02,7.19e-05,Moderately soluble,-5.05,3.75e-03,8.89e-06,Moderately soluble,-6.26,2.29e-04,5.45e-07,Poorly soluble,Low,No,No,No,Yes,No,No,No,-7.10,0,0,0,1,0,0.56,0,1,1,3.49