Mrv1909 12171900192D          

 29 31  0  0  0  0            999 V2000
    1.3219    3.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    2.2523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    1.0145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    1.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    2.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    2.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    1.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    1.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.3915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0505   -0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294   -0.9387    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1767   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -2.3366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4715   -3.1197    0.0000 W   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -3.9026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2546   -3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115   -2.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.6862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8861   -1.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.1388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8861    0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0376    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6061    3.9026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779    0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.6966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0376   -0.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  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
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 26  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 20  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 28  1  1  0  0  0
 22 23  1  1  0  0  0
 22 29  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02373

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC=NC2=C1N=CN2[C@]1([H])O[C@@]([H])(CO[W](O)(O)=O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N5O4.2H2O.O.W/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10;;;;/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13);2*1H2;;/q-1;;;;+3/p-2/t4-,6-,7+,10+;;;;/m0..../s1

> <INCHI_KEY>
FJSJQPRHXPUMLC-LRDMJOKZSA-L

> <FORMULA>
C10H14N5O7W

> <MOLECULAR_WEIGHT>
500.09

> <EXACT_MASS>
500.04025538

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.082640505076792

> <JCHEM_AVERAGE_POLARIZABILITY>
30.445044502311095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(oxo)tungstendiol

> <ALOGPS_LOGP>
-1.20

> <JCHEM_LOGP>
-4.419179089961791

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.301180801895066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.674737568890182

> <JCHEM_PKA_STRONGEST_BASIC>
3.9628918878853927

> <JCHEM_POLAR_SURFACE_AREA>
186.07

> <JCHEM_REFRACTIVITY>
68.55330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02373

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00516

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine monotungstate

$$$$