GD004638

Name:

None

Formula:

C30H31O10N2ClS

Smiles:

CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccc(Cl)cc3)C(C#N)=C2S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccc(Cl)cc1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL1987401

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

AD04025

Formula: C16H13ON2ClS

Smiles:

CC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccc(Cl)cc1

HBA:	3	RingCount:	2
HBD:	1	FractionCSP3:	0.2
AlogP:	3.55	Num_rotatable_bonds:	2
MolWt:	304.8	Num_heavy_atoms:	20
TPSA:	52.89	NumAromaticRings:	1