ISDA: 7EEK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: J2O

IUPAC Name: 3-chloranyl-11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{4}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 Au Cl N3 O S

Molecular weight: 440.680

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[2-({(1S)-2-[amino(sulfido-kappaS)methylidene]hydrazin-1-id-1-yl-kappaN~1~}methyl)-4-methylphenolato-kappaO]chloridogold
OpenEye OEToolkits	3.1.0.0	3-chloranyl-11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{4}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1ccc2O[Au]3(Cl)SC(N)=NN3Cc2c1
InChI	InChI	1.06	InChI=1S/C9H12N3OS.Au.ClH/c1-6-2-3-8(13)7(4-6)5-11-12-9(10)14;;/h2-4,13H,5H2,1H3,(H3,10,12,14);;1H/q-1;+4;/p-3
InChIKey	InChI	1.06	RFRLOIOFABKRHX-UHFFFAOYSA-K
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2O[Au@]3(Cl)SC(=NN3Cc2c1)N
SMILES	CACTVS	3.385	Cc1ccc2O[Au]3(Cl)SC(=NN3Cc2c1)N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)CN3N=C(S[Au]3(O2)Cl)N
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c1)CN3N=C(S[Au]3(O2)Cl)N