Glycoside
...
GD015421

Name:
None

Formula:
C28H25O9N4ClS

Smiles:
CC(=O)OCC1OC(n2c(N)c(C#N)c(-c3cccc(Cl)c3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(C)=O.N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1cccc(Cl)c1

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

Other Identifiers

Properties
HBA: 13 RingCount: 3
HBD: 2 FractionCSP3: 0.37
AlogP: 3.12 Num_rotatable_bonds: 7
MolWt: 617.04 Num_heavy_atoms: 42
TPSA: 192.96 NumAromaticRings: 2

Unique Aglycone
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
AD11209
Formula: C14H7N4ClS

Smiles:
N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1cccc(Cl)c1
HBA: 4 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: 3.39 Num_rotatable_bonds: 1
MolWt: 286.75 Num_heavy_atoms: 19
TPSA: 89.39 NumAromaticRings: 2

Sugarmoiety
SD00012

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