ISDA: 8RTK

Structural Complex

Chemical ID: A1H23

IUPAC Name: 2-$l^{3}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{5}-aza-2$l^{9}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1,1(12),4,6,8,10-hexaene] 2-oxide

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C18 H14 N2 O4 V

Molecular weight: 373.256

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	aqua(oxido)bis(8-oxido-1lambda~5~-quinolin-1-ylidene)vanadium
OpenEye OEToolkits	3.1.0.0	2-$l^{3}-oxidanyl-2,2'-spirobi[3-oxa-1$l^{5}-aza-2$l^{9}-vanadatricyclo[6.3.1.0^{4,12}]dodeca-1,1(12),4,6,8,10-hexaene] 2-oxide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[OH2][V]=1=2(=O)(Oc3cccc4cccn=2c43)Oc2cccc3cccn=1c32
InChI	InChI	1.06	InChI=1S/2C9H7NO.H2O.O.V/c211-8-5-1-3-7-4-2-6-10-9(7)8;;;/h21-6,11H;1H2;;/q;;;;+2/p-2
InChIKey	InChI	1.06	NOEITBOSCNECBJ-UHFFFAOYSA-L
SMILES_CANONICAL	CACTVS	3.385	O.O=[V]12(=[n]3cccc4cccc(O1)c34)=[n]5cccc6cccc(O2)c56
SMILES	CACTVS	3.385	O.O=[V]12(=[n]3cccc4cccc(O1)c34)=[n]5cccc6cccc(O2)c56
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)[OH2]
SMILES	OpenEye OEToolkits	3.1.0.0	C1=CC2=CC=CN=3=C2C(=C1)O[V]34(=N5=C6C(=CC=C5)C=CC=C6O4)(=O)[OH2]