GD005519

Name:

None

Formula:

C35H31O10N2ClS

Smiles:

CC(=O)OCC1OC(n2c(-c3ccccc3)c(C(C)=O)c(-c3ccc(Cl)cc3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC(=O)c1c(-c2ccccc2)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1.COC(C)=O

Sugarmoiety:

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O

Other Identifiers

• CHEMBL1987416

AD00017

Formula: C3H6O2

Smiles:

COC(C)=O

HBA:	2	RingCount:	0
HBD:	0	FractionCSP3:	0.67
AlogP:	0.18	Num_rotatable_bonds:	0
MolWt:	74.08	Num_heavy_atoms:	5
TPSA:	26.3	NumAromaticRings:	0

AD04684

Formula: C21H13ON2ClS

Smiles:

CC(=O)c1c(-c2ccccc2)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1

HBA:	3	RingCount:	3
HBD:	1	FractionCSP3:	0.05
AlogP:	5.81	Num_rotatable_bonds:	3
MolWt:	364.86	Num_heavy_atoms:	25
TPSA:	56.65	NumAromaticRings:	3