GD019873

Name:

None

Formula:

C30H34O11N2S

Smiles:

COc1ccc(C2C(C#N)=C(S)N(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(C)=C2C(C)=O)cc1

Aglycone:

COC(C)=O.COc1ccc(C2C(C#N)=C(S)NC(C)=C2C(C)=O)cc1

Sugarmoiety:

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

Other Identifiers

• CHEMBL2002014

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

AD00646

Formula: C16H16O2N2S

Smiles:

COc1ccc(C2C(C#N)=C(S)NC(C)=C2C(C)=O)cc1

HBA:	4	RingCount:	2
HBD:	1	FractionCSP3:	0.25
AlogP:	2.91	Num_rotatable_bonds:	3
MolWt:	300.38	Num_heavy_atoms:	21
TPSA:	62.12	NumAromaticRings:	1