
  Mrv0541 08141218172D          

 59 61  0  0  0  0            999 V2000
   -1.8844   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1376   -1.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5989   -0.5153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -0.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851    0.3051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4921    0.4767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1169    0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2771    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6982    0.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.2378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4037   -0.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8583    1.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7721    2.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9445   -0.8670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603    0.7222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2603   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893   -0.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1909    1.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037    0.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6120    1.2589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0720    0.8572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    1.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6893    1.5472    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.4519    0.1029    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0430   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.2134    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3860   -1.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314   -0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3525   -0.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -1.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4555   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9735   -0.9278    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024    0.7222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    1.5472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4753    0.0000    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -3.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    0.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4024   -0.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458    1.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7452   -0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8602    0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5458   -1.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902    0.5660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  5  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  6  1  0  0  0  0
 18 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 20  2  0  0  0  0
 23  3  2  0  0  0  0
 23  8  1  0  0  0  0
 24  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25 13  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 26 19  1  0  0  0  0
 27 14  1  0  0  0  0
 27 20  1  0  0  0  0
 28 15  2  0  0  0  0
 28 19  1  0  0  0  0
 29 16  2  0  0  0  0
 29 20  1  0  0  0  0
 30  3  1  0  0  0  0
 30 14  1  0  0  0  0
 18 30  1  1  0  0  0
  9 31  1  6  0  0  0
 10 32  1  6  0  0  0
 33 15  1  0  0  0  0
 34 16  1  0  0  0  0
 39  1  1  0  0  0  0
 40  2  1  0  0  0  0
 41  5  1  0  0  0  0
 41 17  1  0  0  0  0
 42  4  1  0  0  0  0
 42 18  1  0  0  0  0
 44 35  1  0  0  0  0
 44 36  2  0  0  0  0
 44 39  1  0  0  0  0
 44 43  1  0  0  0  0
 45 37  1  0  0  0  0
 45 38  2  0  0  0  0
 45 40  1  0  0  0  0
 45 43  1  0  0  0  0
 46 11  1  0  0  0  0
 47 12  1  0  0  0  0
  4 51  1  6  0  0  0
 52  5  1  0  0  0  0
 53  6  1  0  0  0  0
 54  8  1  0  0  0  0
  9 55  1  1  0  0  0
 10 56  1  1  0  0  0
 57 14  1  0  0  0  0
 58 17  1  0  0  0  0
 18 59  1  6  0  0  0
M  CHG  5  33  -1  34  -1  35  -1  37  -1  48   2
M  END
> <DATABASE_ID>
M2MDB001713

> <DATABASE_NAME>
M2MDB

> <SMILES>
O.O.[Mo++].[H][C@]1(COP([O-])(=O)OP([O-])(=O)OCC2([H])OC3([H])NC4=C(NC3([H])C(S)=C2S)C([O-])=NC(=N)N4)O[C@@]([H])(N2C=NC3([H])C([O-])=NC(=N)NC23[H])[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N10O13P2S2.Mo.2H2O/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34;;;/h3-6,8-10,14,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33);;2*1H2/q;+2;;/p-4

> <INCHI_KEY>
PNPXRABSZIPVFU-UHFFFAOYSA-J

> <FORMULA>
C20H28MoN10O15P2S2

> <MOLECULAR_WEIGHT>
870.51

> <EXACT_MASS>
871.970632526

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
62.59462070631882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[({[({2-imino-4-oxido-6,7-disulfanyl-1H,2H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxy]phosphinato}oxy)methyl]oxolan-2-yl]-2-imino-3,4,5,9-tetrahydro-2H-purin-6-olate dihydrate

> <JCHEM_LOGP>
-4.871870972371974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
1.972553664443045

> <JCHEM_PKA_STRONGEST_ACIDIC>
-4.266017625588323

> <JCHEM_PKA_STRONGEST_BASIC>
15.301031642698163

> <JCHEM_POLAR_SURFACE_AREA>
349.1300000000001

> <JCHEM_REFRACTIVITY>
209.13500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
molybdenum(2+) ion 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-({[({2-imino-4-oxido-6,7-disulfanyl-1H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-8-yl}methyl phosphonato)oxyphosphinato]oxy}methyl)oxolan-2-yl]-2-imino-4,5-dihydro-3H-purin-6-olate dihydrate

> <JCHEM_VEBER_RULE>
0

$$$$
