ISDA: 9KC4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EGM

IUPAC Name: (1S,4R)-benzovindiflupyr

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C=C1[C@H]2CC[C@@H]1c1c(NC(=O)c3cn[nH]c3)cccc12

InChI: InChI=1S/C16H15N3O/c1-9-11-5-6-12(9)15-13(11)3-2-4-14(15)19-16(20)10-7-17-18-8-10/h2-4,7-8,11-12H,1,5-6H2,(H,17,18)(H,19,20)/t11-,12+/m1/s1

InChI Key: GPMKPEJGSQSIQM-NEPJUHHUSA-N

Physiochemical Descriptor:

Formula: C18 H15 Cl2 F2 N3 O

Molecular weight: 398.234

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(1~{R},8~{S})-11-[bis(chloranyl)methylidene]-3-tricyclo[6.2.1.0^{2,7}]undeca-2,4,6-trienyl]-3-[bis(fluoranyl)methyl]-1-methyl-pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15Cl2F2N3O/c1-25-7-11(15(24-25)17(21)22)18(26)23-12-4-2-3-8-9-5-6-10(13(8)12)14(9)16(19)20/h2-4,7,9-10,17H,5-6H2,1H3,(H,23,26)/t9-,10+/m0/s1
InChIKey	InChI	1.06	CCCGEKHKTPTUHJ-VHSXEESVSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(C(=O)Nc2cccc3[C@@H]4CC[C@@H](C4=C(Cl)Cl)c23)c(n1)C(F)F
SMILES	CACTVS	3.385	Cn1cc(C(=O)Nc2cccc3[CH]4CC[CH](C4=C(Cl)Cl)c23)c(n1)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(F)F)C(=O)Nc2cccc3c2[C@H]4CC[C@@H]3C4=C(Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(c(n1)C(F)F)C(=O)Nc2cccc3c2C4CCC3C4=C(Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	25067539
ChEBI	83105
ZINC	ZINC000113261069
SureChEMBL	SCHEMBL679304

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