GD001560

Name:

None

Formula:

C27H30O11N2S

Smiles:

CC(=O)OCC1OC(N2C(C)=C(C(C)=O)C(c3ccco3)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)C1c1ccco1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL1978519

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

AD01555

Formula: C13H12O2N2S

Smiles:

CC(=O)C1=C(C)NC(S)=C(C#N)C1c1ccco1

HBA:	4	RingCount:	2
HBD:	1	FractionCSP3:	0.23
AlogP:	2.49	Num_rotatable_bonds:	2
MolWt:	260.32	Num_heavy_atoms:	18
TPSA:	66.03	NumAromaticRings:	1