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)OC)O)O,C22H22O11,462.4,33,16,0.32,4,11,7,113.1,190.28,2.05,0.18,-0.22,-2.29,0.4,0.02,-2.92,5.62E-01,1.22E-03,Soluble,-3.73,8.53E-02,1.85E-04,Soluble,-2.48,1.55E+00,3.35E-03,Soluble,Low,No,No,No,No,No,No,No,-8.99,2,0,1,1,3,0.17,0,0,1,5.24
