Mrv1902 03311919402D          

 27 28  0  0  0  0            999 V2000
    2.2206   -0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0772    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6372    0.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3516    0.3572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3516   -0.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6372   -0.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.4677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4951   -0.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2095   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9240   -0.8802    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -1.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3365   -0.1657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5115   -1.5947    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7806    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0661    1.5947    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
   -3.4951    0.7697    0.0000 S   0  5  0  0  0  0  0  0  0  0  0  0
    0.7917    0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9885   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8135   -0.1240    0.0000 Mo  0  2  0  0  0  0  0  0  0  0  0  0
    5.6385   -0.1240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  2 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  5  16  -1  17  -1  20  -1  21  -1  26   2
M  END
> <DATABASE_ID>
DB02137

> <DATABASE_NAME>
drugbank

> <SMILES>
O=[Mo++]=O.NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](COP([O-])([O-])=O)C([S-])=C3[S-])C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O6PS2.Mo.2O/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);;;/q;+2;;/p-4/t2-,3+,9-;;;/m1.../s1

> <INCHI_KEY>
HDAJUGGARUFROU-JSUDGWJLSA-J

> <FORMULA>
C10H10MoN5O8PS2

> <MOLECULAR_WEIGHT>
519.26

> <EXACT_MASS>
520.877344

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.79769500390279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-3H,4H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide; dioxomolybdenumbis(ylium)

> <ALOGPS_LOGP>
-0.61

> <JCHEM_LOGP>
-2.1267087018448323

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.863047337003124

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2602549195481756

> <JCHEM_PKA_STRONGEST_BASIC>
0.2994765839183054

> <JCHEM_POLAR_SURFACE_AREA>
173.19

> <JCHEM_REFRACTIVITY>
98.20550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(5aR,8R,9aR)-2-amino-4-oxo-8-[(phosphonatooxy)methyl]-6-sulfanidyl-3H,5H,5aH,8H,9aH,10H-pyrano[3,2-g]pteridin-7-yl]sulfanide; dioxomolybdenumbis(ylium)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02137

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02517

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Molybdenum cofactor

> <SYNONYMS>
MoCO

$$$$