ISDA: 6W8Q

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TJS

IUPAC Name: 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ncc2c([nH]1)CCCC2

InChI: InChI=1S/C8H10N2O/c11-8-9-5-6-3-1-2-4-7(6)10-8/h5H,1-4H2,(H,9,10,11)

InChI Key: DBXATJCVRRXUTC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N2 O3

Molecular weight: 194.187

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
OpenEye OEToolkits	2.0.7	2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinazoline-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1CCCC2=C1NC(N=C2C(O)=O)=O
InChI	InChI	1.03	InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
InChIKey	InChI	1.03	STARWXDKVTUOKH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)C1=NC(=O)NC2=C1CCCC2
SMILES	CACTVS	3.385	OC(=O)C1=NC(=O)NC2=C1CCCC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	3013978
ZINC	ZINC000012243743