ISDA: 9U4I

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EN8

IUPAC Name: 7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: B1CCc2ccc(Cn3ccnn3)cc2O1

InChI: InChI=1S/C11H12BN3O/c1-2-10-3-4-12-16-11(10)7-9(1)8-15-6-5-13-14-15/h1-2,5-7,12H,3-4,8H2

InChI Key: KANCTBHPXRXBLF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H13 B F N3 O4

Molecular weight: 305.069

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-[[4-(fluoranylmethyl)-1,2,3-triazol-1-yl]methyl]-2-oxidanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H13BFN3O4/c15-5-10-7-18(17-16-10)6-9-2-1-8-3-4-14(21)22-12(8)11(9)13(19)20/h1-2,7,21H,3-6H2,(H,19,20)
InChIKey	InChI	1.06	VWUFDBKYKCVZPQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1
SMILES	CACTVS	3.385	OB1CCc2ccc(Cn3cc(CF)nn3)c(C(O)=O)c2O1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)CF)O
SMILES	OpenEye OEToolkits	2.0.7	B1(CCc2ccc(c(c2O1)C(=O)O)Cn3cc(nn3)CF)O