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,OC1CC2(C)OC(=O)C=C2C(C1)(C)C,C11H16O3,196.24,14,0,0.73,0,3,1,52.51,46.53,1.88,1,1.41,1.49,1.86,1.53,-1.69,4.04E+00,2.06E-02,Very soluble,-1.57,5.33E+00,2.72E-02,Very soluble,-1.82,3.00E+00,1.53E-02,Soluble,High,Yes,No,No,No,No,No,No,-6.79,0,0,0,0,1,0.55,0,0,1,3.63
