ISDA: 5OGP

9UK
ZN

Structural Complex

Chemical ID: 9UK

IUPAC Name: cobaltcarborane

Formal Charge: 0

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C5 H5 B18 Co N2 O2 S

Molecular weight: 410.702

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C3H5B9N2O2S.C2HB9.Co/c13-17(15,16)14-1-2-3-6-9(3)8(3)7(2)10(4-2)5-11(6,9,10)12(7,8,9)10;3-11-4-1-2-5-6(11)8(2)9(2)7(1,11)10(8,9)11;/h14H,1H2,(H2,13,15,16);3H;/q+2;+3;-5/t2-,3?;;/m1../s1
InChIKey	InChI	1.03	PEWSPLOUYVACJS-IPBARVNRSA-N
SMILES_CANONICAL	CACTVS	3.385	B[B]123B4B5[C@@]67[B+]48[B]19[B]2([B-]689)[C@]7%10B3[Co]5%10%11B%12[C@]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C@@]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22
SMILES	CACTVS	3.385	B[B]123B4B5[C]67[B+]48[B]19[B]2([B-]689)[C]7%10B3[Co]5%10%11B%12[C]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[B]1B234B5B6[Co]17891%10%11(B2[C@]72C866B55B33B65B432)B2B345B9C11(B33B446B522B%105B242C%1151B623)CNS(=O)(=O)N
SMILES	OpenEye OEToolkits	2.0.6	[B]1B234B5B6[Co]17891%10%11(B2C72C866B55B33B65B432)B2B345B9C11(B33B446B522B%105B242C%1151B623)CNS(=O)(=O)N