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,OCC1OC(C(C(C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O,C21H20O11,448.38,32,16,0.29,3,11,8,108.63,201.28,1.27,-0.15,-0.53,-2.51,-0.14,-0.41,-2.7,9.00E-01,2.01E-03,Soluble,-3.62,1.07E-01,2.39E-04,Soluble,-1.79,7.32E+00,1.63E-02,Soluble,Low,No,No,No,No,No,No,No,-9.14,2,1,1,1,3,0.17,1,1,1,5.17
