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)cc2c(c1O)c(=O)cc(o2)c1ccc(cc1)O,C21H20O10,432.38,31,16,0.29,3,10,7,106.61,181.05,1.94,0.21,-0.23,-2.02,0.33,0.05,-2.84,6.29E-01,1.46E-03,Soluble,-3.57,1.16E-01,2.68E-04,Soluble,-2.38,1.81E+00,4.20E-03,Soluble,Low,No,No,No,No,No,No,No,-8.79,1,0,1,1,2,0.55,0,0,1,4.99
