Mrv1572004251606112D          

 68 30  0  0  0  0            999 V2000
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.8883    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   13.7740    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   15.6597    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   17.5455    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   19.4312    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
   21.3169    0.0000    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.3645    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -2.3645    0.0000 Mo  0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9571   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3143   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6714   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0714   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4286   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7857   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1429   -7.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143   -8.9645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 31  3  1  0  0  0  0
 31  4  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  CHG  1  31   1
M  END
> <DATABASE_ID>
CHEM009478

> <DATABASE_NAME>
chemdb

> <SMILES>
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].[Mo].CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C30H64N.8Mo.29H2O/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31(3,4)30-28-26-24-22-20-18-16-14-12-10-8-6-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h5-30H2,1-4H3;;;;;;;;;29*1H2/q+1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

> <INCHI_KEY>
JPBRYOZODMONPW-UHFFFAOYSA-N

> <FORMULA>
C30H122Mo8NO29

> <MOLECULAR_WEIGHT>
1728.88

> <EXACT_MASS>
1744.052943

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
190

> <JCHEM_AVERAGE_POLARIZABILITY>
64.32305462562468

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dimethylditetradecylazanium nonacosahydrate octamolybdenum

> <ALOGPS_LOGP>
6.81

> <JCHEM_LOGP>
7.567004178528254

> <ALOGPS_LOGS>
-8.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
155.66889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylditetradecylazanium nonacosahydrate octamolybdenum

> <JCHEM_VEBER_RULE>
0

> <NAME>
1-Tetradecanaminium, N,N-dimethyl-N-tetradecyl-, hexa-.mu.-oxotetra-.mu.3-oxodi-.mu.5-oxotetradecaoxooctamolybdate(4-) (4:1)

> <CAS>
117342-25-3

$$$$