Mrv2304 07132321232D          

 19 16  0  0  0  0            999 V2000
   -2.0035    0.9270    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0035    1.7520    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0035    2.5770    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1785    1.7520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    1.7520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5946    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    1.5479    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7696    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696    0.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    2.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -1.7520    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5321   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5946   -1.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  4   1  -1   3  -1   7   1  14   1
M  END
> <DATABASE_ID>
DBSALT003343

> <DATABASE_NAME>
drugbank

> <SMILES>
[S-][Mo]([S-])(=S)=S.C[N+](C)(C)CCO.C[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/2C5H14NO.Mo.4S/c2*1-6(2,3)4-5-7;;;;;/h2*7H,4-5H2,1-3H3;;;;;/q2*+1;;;;2*-1

> <INCHI_KEY>
NEYVHGQOGHJAAD-UHFFFAOYSA-N

> <FORMULA>
C10H28MoN2O2S4

> <MOLECULAR_WEIGHT>
432.54

> <EXACT_MASS>
434.008768

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0005621747289248

> <JCHEM_AVERAGE_POLARIZABILITY>
12.565789785108525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2-hydroxyethyl)trimethylazanium); (sulfanidyldisulfanylidenemolybdenio)sulfanide

> <JCHEM_LOGP>
-4.662269162805079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2498844628033043

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.194

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(choline)tetrathiomolybdate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003343

> <NAME>
Choline tetrathiomolybdate

> <DRUG_DRUGBANK_ID>
DB05088

> <DRUG_NAME>
Tetrathiomolybdate

> <CAS_NUMBER>
649749-10-0

> <UNII>
FD57A79R4P

$$$$