Mrv1652305291718312D          

 40 37  0  0  0  0            999 V2000
   -0.3397   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    2.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276   -0.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1518    2.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123   -0.5695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5972    0.0979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8663    3.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1518    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1123    0.7653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8663    3.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808    2.6299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    1.3924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    2.8848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672    1.5499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    0.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2705   -1.7325    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0880   -0.5801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1181   -1.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.2814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -1.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464   -0.3445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.8518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0934   -0.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3276    0.5104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356   -0.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6030   -1.2475    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7608   -0.9488    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -1.0982    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9379   -2.2174    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -5.5729    0.0872    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.9379    0.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -3.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -3.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4567   -1.1294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9271   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.8330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    1.3487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  2  2  0  0  0  0
 12  8  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  2  0  0  0  0
 14  3  2  0  0  0  0
 14  5  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 10 15  1  1  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
 25  1  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  2  0  0  0  0
 30 25  1  0  0  0  0
 30 28  1  0  0  0  0
 31 23  1  0  0  0  0
 31 24  2  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
  4 37  1  6  0  0  0
  6 38  1  1  0  0  0
  7 39  1  1  0  0  0
 10 40  1  6  0  0  0
M  CHG  4  18  -1  19  -1  32   1  33   1
M  END
> <DATABASE_ID>
DBSALT002407

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Na+].[Na+].[H][C@]1(COP(O)(=O)OP(O)(=O)OP([O-])([O-])=O)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O13P3.2Na.3H2O/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20;;;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20);;;3*1H2/q;2*+1;;;/p-2/t4-,6-,7-,10-;;;;;/m1...../s1

> <INCHI_KEY>
MWEQTWJABOLLOS-AZGWGOJFSA-L

> <FORMULA>
C10H20N5Na2O16P3

> <MOLECULAR_WEIGHT>
605.19

> <EXACT_MASS>
604.99132914

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.18518736505096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-({[hydroxy({[hydroxy(phosphonooxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-5.8040500921722185

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.5145443151723375

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.895367248482958

> <JCHEM_PKA_STRONGEST_BASIC>
4.014215881028268

> <JCHEM_POLAR_SURFACE_AREA>
284.79

> <JCHEM_REFRACTIVITY>
93.5709

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-({[hydroxy([hydroxy(phosphonooxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolane-3,4-diol trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002407

> <NAME>
Adenosine triphosphate disodium trihydrate

> <DRUG_DRUGBANK_ID>
DB00171

> <DRUG_NAME>
ATP

> <CAS_NUMBER>
51963-61-2

> <UNII>
7ZRM409FOZ

$$$$