GD000416

Name:

None

Formula:

C32H32O11N2S

Smiles:

CC(=O)OCC1OC(N2C(S)=C(C#N)C(c3ccco3)C(C(C)=O)=C2c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

CC(=O)C1=C(c2ccccc2)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

• CHEMBL1995737

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

AD00465

Formula: C18H14O2N2S

Smiles:

CC(=O)C1=C(c2ccccc2)NC(S)=C(C#N)C1c1ccco1

HBA:	4	RingCount:	3
HBD:	1	FractionCSP3:	0.11
AlogP:	3.63	Num_rotatable_bonds:	3
MolWt:	322.39	Num_heavy_atoms:	23
TPSA:	66.03	NumAromaticRings:	2