GD111521

Name:

None

Formula:

C31H30O11N2

Smiles:

CC(=O)OC[C@@H]1O[C@H](n2c(-c3ccc(C)cc3)cc(-c3ccco3)c(C#N)c2=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O

Aglycone:

COC(C)=O.Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1

Sugarmoiety:

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

Other Identifiers

• ZINC000005808678

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

AD04717

Formula: C17H12O2N2

Smiles:

Cc1ccc(-c2cc(-c3ccco3)c(C#N)c(=O)[nH]2)cc1

HBA:	4	RingCount:	3
HBD:	1	FractionCSP3:	0.06
AlogP:	3.48	Num_rotatable_bonds:	2
MolWt:	276.3	Num_heavy_atoms:	21
TPSA:	69.79	NumAromaticRings:	3