ISDA: 9VLG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESQ

IUPAC Name: Crisugabalin

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C1C[C@H]2C[C@H]3C[C@@H]1C[C@H]32

InChI: InChI=1S/C9H14/c1-2-7-5-8-3-6(1)4-9(7)8/h6-9H,1-5H2/t6-,7+,8-,9+/m1/s1

InChI Key: TWYIIMYVKFYQFA-XAVMHZPKSA-N

Physiochemical Descriptor:

Formula: C12 H19 N O2

Molecular weight: 209.285

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1
InChIKey	InChI	1.06	WCEFMBSFXJUREW-LIJGXYGRSA-N
SMILES_CANONICAL	CACTVS	3.385	NC[C@@]1(CC(O)=O)[C@@H]2CC[C@H]3C[C@@H]2[C@@H]1C3
SMILES	CACTVS	3.385	NC[C]1(CC(O)=O)[CH]2CC[CH]3C[CH]2[CH]1C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1C[C@@H]2[C@@H]3C[C@H]1C[C@@H]3[C@@]2(CC(=O)O)CN
SMILES	OpenEye OEToolkits	2.0.7	C1CC2C3CC1CC3C2(CC(=O)O)CN

Chemical Database Mapping