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(cc2=O)c1ccc(c(c1)O)O,C15H10O6,286.24,21,16,0,1,6,4,76.01,111.13,1.86,2.53,2.28,-0.03,2.03,1.73,-3.71,5.63E-02,1.97E-04,Soluble,-4.51,8.84E-03,3.09E-05,Moderately soluble,-3.82,4.29E-02,1.50E-04,Soluble,High,No,No,Yes,No,No,Yes,Yes,-6.25,0,0,0,0,0,0.55,1,1,0,3.02
