GD111525

Name:

None

Formula:

C28H30O10N2S

Smiles:

CC(=O)OC[C@H]1O[C@@H](n2c3c(c(-c4ccco4)c(C#N)c2=S)CCCC3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

COC(C)=O.N#Cc1c(-c2ccco2)c2c([nH]c1=S)CCCC2

Sugarmoiety:

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

Other Identifiers

• ZINC000005956109

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

AD01245

Formula: C14H12ON2S

Smiles:

N#Cc1c(-c2ccco2)c2c([nH]c1=S)CCCC2

HBA:	3	RingCount:	3
HBD:	1	FractionCSP3:	0.29
AlogP:	3.75	Num_rotatable_bonds:	1
MolWt:	256.33	Num_heavy_atoms:	18
TPSA:	52.72	NumAromaticRings:	2