ISDA: 9VLP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ESN

IUPAC Name: ~{N}-[(2~{Z})-2-methoxyimino-2-(4-methylsulfonylphenyl)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: N=C(CNC(=O)c1ccc(-c2ncon2)cc1)c1ccccc1

InChI: InChI=1S/C17H14N4O2/c18-15(12-4-2-1-3-5-12)10-19-17(22)14-8-6-13(7-9-14)16-20-11-23-21-16/h1-9,11,18H,10H2,(H,19,22)

InChI Key: UVUFRCHWLWMYRE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 F3 N4 O5 S

Molecular weight: 482.433

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(2~{Z})-2-methoxyimino-2-(4-methylsulfonylphenyl)ethyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17F3N4O5S/c1-31-26-16(12-7-9-15(10-8-12)33(2,29)30)11-24-18(28)14-5-3-13(4-6-14)17-25-19(32-27-17)20(21,22)23/h3-10H,11H2,1-2H3,(H,24,28)/b26-16+
InChIKey	InChI	1.06	KJVKGBLTKVRQQQ-WGOQTCKBSA-N
SMILES_CANONICAL	CACTVS	3.385	CO\N=C(/CNC(=O)c1ccc(cc1)c2noc(n2)C(F)(F)F)c3ccc(cc3)[S](C)(=O)=O
SMILES	CACTVS	3.385	CON=C(CNC(=O)c1ccc(cc1)c2noc(n2)C(F)(F)F)c3ccc(cc3)[S](C)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO/N=C(\CNC(=O)c1ccc(cc1)c2nc(on2)C(F)(F)F)/c3ccc(cc3)S(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CON=C(CNC(=O)c1ccc(cc1)c2nc(on2)C(F)(F)F)c3ccc(cc3)S(=O)(=O)C