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)c(C2OC(CO)C(C(C2O)O)O)c(c2c1oc(cc2=O)c1ccc(cc1)O)O,C27H30O15,594.52,42,16,0.44,5,15,11,139.23,271.2,1.27,-2.26,-3.04,-4.51,-1.8,-2.07,-2.05,5.25E+00,8.83E-03,Soluble,-2.9,7.46E-01,1.26E-03,Soluble,-0.27,3.19E+02,5.36E-01,Soluble,Low,No,No,No,No,No,No,No,-11.53,3,4,1,1,4,0.17,0,0,1,6.4
