GD112231

Name:

None

Formula:

C28H27O9N2ClS

Smiles:

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

Aglycone:

COC(C)=O.Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1

Sugarmoiety:

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

Other Identifiers

• ZINC000005955301

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

AD10235

Formula: C14H9N2ClS

Smiles:

Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(=S)[nH]1

HBA:	2	RingCount:	2
HBD:	1	FractionCSP3:	0.08
AlogP:	4.24	Num_rotatable_bonds:	1
MolWt:	260.75	Num_heavy_atoms:	17
TPSA:	39.58	NumAromaticRings:	2