Mrv1652312081619482D          

 32 31  0  0  0  0            999 V2000
    0.1634   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8779   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5924    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -0.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3107   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 16 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001739

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.NCCN.CN1C2=C(NC=N2)C(=O)N(C)C1=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/2C7H8N4O2.C2H8N2.2H2O/c2*1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2-4;;/h2*3H,1-2H3,(H,8,9);1-4H2;2*1H2

> <INCHI_KEY>
FXNJPZOEDHBGEY-UHFFFAOYSA-N

> <FORMULA>
C16H28N10O6

> <MOLECULAR_WEIGHT>
456.464

> <EXACT_MASS>
456.219328662

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
16.855200168049542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione) ethane-1,2-diamine dihydrate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylenediamine bis(theophylline) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001739

> <NAME>
Aminophylline dihydrate

> <DRUG_DRUGBANK_ID>
DB01223

> <DRUG_NAME>
Aminophylline

> <CAS_NUMBER>
5897-66-5

> <UNII>
C229N9DX94

$$$$