ISDA: 9MAS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ENM

IUPAC Name: 9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Formal Charge: -1

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: [BH2-]1COc2ccc(Cn3cccn3)cc2O1

InChI: InChI=1S/C11H12BN2O2/c1-4-13-14(5-1)7-9-2-3-10-11(6-9)16-12-8-15-10/h1-6H,7-8,12H2/q-1

InChI Key: WEAMAQXNROKYIK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H14 B N2 O6

Molecular weight: 305.071

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	9-[(4-methylpyrazol-1-yl)methyl]-3,3-bis(oxidanyl)-2,5-dioxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H14BN2O6/c1-8-4-15-16(5-8)6-9-2-3-10-12(11(9)13(17)18)22-14(19,20)7-21-10/h2-5,19-20H,6-7H2,1H3,(H,17,18)/q-1
InChIKey	InChI	1.06	QNYKHWXDBHIASO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1
SMILES	CACTVS	3.385	Cc1cnn(Cc2ccc3OC[B-](O)(O)Oc3c2C(O)=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(cn3)C)(O)O
SMILES	OpenEye OEToolkits	2.0.7	[B-]1(COc2ccc(c(c2O1)C(=O)O)Cn3cc(cn3)C)(O)O