GD003444

Name:

None

Formula:

C40H45O19N3S

Smiles:

CC(=O)OCC1OC(Sc2nc(-c3ccc(C)cc3)c(C#N)c(=O)n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:

COC(C)=O.COC(C)=O.Cc1ccc(-c2nc(S)[nH]c(=O)c2C#N)cc1

Sugarmoiety:

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

Other Identifiers

• CHEMBL1975277

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

AD03136

Formula: C12H9ON3S

Smiles:

Cc1ccc(-c2nc(S)[nH]c(=O)c2C#N)cc1

HBA:	4	RingCount:	2
HBD:	1	FractionCSP3:	0.08
AlogP:	1.91	Num_rotatable_bonds:	1
MolWt:	243.29	Num_heavy_atoms:	17
TPSA:	69.54	NumAromaticRings:	2