ISDA: 6GOB

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: F6Q

IUPAC Name: N,N-pyridylbenzimidazole derivative-Pd complex

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2[nH]c3ccccc3[nH]2)[nH]c1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C15 H15 Cl2 N3 O3 Pd S

Molecular weight: 494.689

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C15H15N3O3S.2ClH.Pd/c19-22(20,21)11-5-10-18-14-8-2-1-6-12(14)17-15(18)13-7-3-4-9-16-13;;;/h1-4,6-9H,5,10-11H2,(H,19,20,21);2*1H;/q;;;+4/p-2
InChIKey	InChI	1.03	DTXSGQZIKSCPLR-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl
SMILES	CACTVS	3.385	O[S](=O)(=O)CCCn1c2ccccc2[n+]3c1c4cccc[n+]4[Pd]3(Cl)Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O
SMILES	OpenEye OEToolkits	2.0.6	c1ccc2c(c1)n(c-3[n+]2[Pd]([n+]4c3cccc4)(Cl)Cl)CCCS(=O)(=O)O