GD018298

Name:

None

Formula:

C29H33O11N3S

Smiles:

CCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL1969314

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

AD12937

Formula: C15H15O2N3S

Smiles:

CCCSc1nc(-c2ccc(OC)cc2)c(C#N)c(=O)[nH]1

HBA:	5	RingCount:	2
HBD:	1	FractionCSP3:	0.27
AlogP:	2.82	Num_rotatable_bonds:	5
MolWt:	301.37	Num_heavy_atoms:	21
TPSA:	78.77	NumAromaticRings:	2