ISDA: 5N6Y

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 8P8

IUPAC Name: C Fe7 S8 V

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: [S-2]1[Fe@]23<-[C-4]4567->[Fe]8[S-2]9[V]%10[S-2]8[Fe@]<-41[S-2]%10[Fe@@]<-59[S-2][Fe@]<-61[S-2]4[Fe]([S-2]2[Fe]<-74)[S-2]31

InChI: InChI=1S/C.7Fe.8S.V/q-4;;;;;;;;8*-2;

InChI Key: VRWQUHIQKFDQOH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C Fe7 S8 V

Molecular weight: 710.387

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C.7Fe.8S.V/q+2;;;;;;;;;;6*-1;
InChIKey	InChI	1.03	DYVZWQKCGNUCRR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	S1[Fe@]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe@]7(S[Fe@@]68[S-]35)[S-]%12[Fe@@]19%11
SMILES	CACTVS	3.385	S1[Fe]23[S-]4[V]5[S-]6[Fe]4[C++]2789[Fe]%10[S-]%11[Fe]%12[S-]%10[Fe]7(S[Fe]68[S-]35)[S-]%12[Fe]19%11
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81
SMILES	OpenEye OEToolkits	2.0.6	[C+2]12345[Fe]6[S-]7[Fe]18S[Fe]29[S-]1[Fe]3[S-]2[Fe]1[S-]9[Fe]42S[Fe]51[S-]6[V]7[S-]81