ISDA: 9ZS0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C34

IUPAC Name: FLA

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2ccccc2c1

InChI: InChI=1S/C10H8/c1-2-6-10-8-4-3-7-9(10)5-1/h1-8H

InChI Key: UFWIBTONFRDIAS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H8 N2 O8 S

Molecular weight: 316.244

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H6N2O8S/c13-10-7-3-5(21(18,19)20)1-2-6(7)8(11(14)15)4-9(10)12(16)17/h1-4,14,16H/q-2/p+2
InChIKey	InChI	1.06	ORCRRLUSAAFLHA-UHFFFAOYSA-P
SMILES_CANONICAL	CACTVS	3.385	Oc1c2cc(ccc2c(cc1[N+]([OH-])=O)[N+]([OH-])=O)[S](O)(=O)=O
SMILES	CACTVS	3.385	Oc1c2cc(ccc2c(cc1[N+]([OH-])=O)[N+]([OH-])=O)[S](O)(=O)=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1S(=O)(=O)O)c(c(cc2[N+](=O)[OH-])[N+](=O)[OH-])O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(cc1S(=O)(=O)O)c(c(cc2[N+](=O)[OH-])[N+](=O)[OH-])O