Mrv0541 10101211232D          

 27 26  0  0  0  0            999 V2000
   -1.8457   -0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556   -0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -0.7562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122    0.8938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411   -0.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    0.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    1.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9891   -1.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6872   -0.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -1.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168   -0.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.7563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457    0.8938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4168    1.7188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2272    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  8  2  0  0  0  0
 15 10  1  0  0  0  0
 16  8  1  0  0  0  0
 20  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  2  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 24  6  1  0  0  0  0
M  CHG  1  25   2
M  END
> <DATABASE_ID>
M2MDB003626

> <DATABASE_NAME>
M2MDB

> <SMILES>
O.O.[Mo++].OC1=NC(=N)NC2=C1NC1C(N2)OC(COP(O)(O)=O)C(S)=C1S

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2H2O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;2*1H2/q;+2;;

> <INCHI_KEY>
VUKICSJFFDCESC-UHFFFAOYSA-N

> <FORMULA>
C10H18MoN5O8PS2

> <MOLECULAR_WEIGHT>
527.32

> <EXACT_MASS>
528.938848315

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.88578439001665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenum(2+) ion ({4-hydroxy-2-imino-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methoxy)phosphonic acid dihydrate

> <JCHEM_LOGP>
-4.9764060082650685

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.188672302828775

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.055782166203575

> <JCHEM_PKA_STRONGEST_BASIC>
15.000003628591818

> <JCHEM_POLAR_SURFACE_AREA>
168.51999999999998

> <JCHEM_REFRACTIVITY>
109.779

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion molybdopterin cofactor dihydrate

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23236

> <GENERIC_NAME>
molybdenum cofactor

$$$$