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,Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,C15H10O7,302.24,22,16,0,1,7,5,78.03,131.36,1.63,1.54,1.99,-0.56,1.54,1.23,-3.16,2.11E-01,6.98E-04,Soluble,-3.91,3.74E-02,1.24E-04,Soluble,-3.24,1.73E-01,5.73E-04,Soluble,High,No,No,Yes,No,No,Yes,Yes,-7.05,0,0,0,0,0,0.55,1,1,0,3.23
