GD030885

Name:

None

Formula:

C33H33O10N2ClS

Smiles:

CC(=O)OCC1OC(n2c3c(c(-c4ccc(Cl)cc4)c(C#N)c2=S)C(=O)CC(C)(C)C3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC1(C)CC(=O)c2c([nH]c(=S)c(C#N)c2-c2ccc(Cl)cc2)C1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL1976968

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

AD12828

Formula: C19H15ON2ClS

Smiles:

CC1(C)CC(=O)c2c([nH]c(=S)c(C#N)c2-c2ccc(Cl)cc2)C1

HBA:	3	RingCount:	3
HBD:	1	FractionCSP3:	0.28
AlogP:	5.09	Num_rotatable_bonds:	1
MolWt:	342.85	Num_heavy_atoms:	23
TPSA:	56.65	NumAromaticRings:	2