GD024012

Name:

None

Formula:

C23H28O11N4S

Smiles:

CC(=O)OC[C@@H]1O[C@H](NC(=S)NN=C(C)c2cccc([N+](=O)[O-])c2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O

Aglycone:

CC(=NNC(N)=S)c1cccc([N+](=O)[O-])c1.COC(C)=O

Sugarmoiety:

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

Other Identifiers

• CHEMBL465375

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

AD16080

Formula: C9H10O2N4S

Smiles:

CC(=NNC(N)=S)c1cccc([N+](=O)[O-])c1

HBA:	6	RingCount:	1
HBD:	3	FractionCSP3:	0.11
AlogP:	1.15	Num_rotatable_bonds:	3
MolWt:	238.27	Num_heavy_atoms:	16
TPSA:	93.55	NumAromaticRings:	1