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,OCC(C(C(=O)NCCC(=O)O)O)(C)C,C9H17NO5,219.23,15,0,0.78,7,5,4,52.21,106.86,0.79,-1.08,-1.04,-0.8,-0.44,-0.51,-0.06,1.92E+02,8.77E-01,Very soluble,-0.67,4.64E+01,2.12E-01,Very soluble,-0.2,1.39E+02,6.34E-01,Soluble,High,No,No,No,No,No,No,No,-8.4,0,1,0,0,0,0.56,0,0,1,2.44
