ISDA: 23XM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1E6D

IUPAC Name: Eniporide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)cc1

InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

InChI Key: GEZGAZKEOUKLBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H16 N4 O3 S

Molecular weight: 320.367

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-carbamimidoyl-2-methyl-5-methylsulfonyl-4-pyrrol-1-yl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H16N4O3S/c1-9-7-11(18-5-3-4-6-18)12(22(2,20)21)8-10(9)13(19)17-14(15)16/h3-8H,1-2H3,(H4,15,16,17,19)
InChIKey	InChI	1.06	UADMBZFZZOBWBB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(n2cccc2)c(cc1C(=O)NC(N)=N)[S](C)(=O)=O
SMILES	CACTVS	3.385	Cc1cc(n2cccc2)c(cc1C(=O)NC(N)=N)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(\N)/NC(=O)c1cc(c(cc1C)n2cccc2)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C(=O)NC(=N)N)S(=O)(=O)C)n2cccc2

Chemical Database Mapping