ISDA: 34XV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KUO

IUPAC Name: 2-(2-hydroxyethyloxy)ethyl ~{N}-[3-[2-(2-hydroxyethyloxy)ethoxycarbonylamino]-4-methyl-phenyl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H26 N2 O8

Molecular weight: 386.397

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 4

Rotatable Bonds: 15

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(2-hydroxyethyloxy)ethyl ~{N}-[3-[2-(2-hydroxyethyloxy)ethoxycarbonylamino]-4-methyl-phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H26N2O8/c1-13-2-3-14(18-16(22)26-10-8-24-6-4-20)12-15(13)19-17(23)27-11-9-25-7-5-21/h2-3,12,20-21H,4-11H2,1H3,(H,18,22)(H,19,23)
InChIKey	InChI	1.06	OLYQPHLZVHXEHK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(NC(=O)OCCOCCO)cc1NC(=O)OCCOCCO
SMILES	CACTVS	3.385	Cc1ccc(NC(=O)OCCOCCO)cc1NC(=O)OCCOCCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCO)NC(=O)OCCOCCO
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1NC(=O)OCCOCCO)NC(=O)OCCOCCO