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,OC(=O)c1cc(=O)c2c([nH]1)cccc2,C10H7NO3,189.17,14,10,0,1,3,2,51.53,70.16,1.13,1.29,1.23,0.41,1.94,1.2,-2.29,9.74E-01,5.15E-03,Soluble,-2.36,8.20E-01,4.33E-03,Soluble,-2.98,1.97E-01,1.04E-03,Soluble,High,No,No,No,No,No,No,No,-6.54,0,0,0,0,1,0.56,0,0,1,1.59
