Mrv1572004021621452D          

 19 18  0  0  0  0            999 V2000
   -2.0577   -0.8235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    0.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3380    0.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507   -0.6545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    0.6641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0869   -0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   -0.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577    1.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9998   -0.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.2584    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9949   -0.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0577   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779    0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5747   -0.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    0.2148    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2897    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 11  6  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15  1  1  0  0  0  0
 16  3  1  0  0  0  0
 17 19  1  0  0  0  0
 19 12  1  0  0  0  0
  6  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  CHG  2  13  -1  18   1
M  END
> <DATABASE_ID>
DBSALT001603

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].NCC([O-])=O.CN1C2=C(NC=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2.C2H5NO2.Na/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;3-1-2(4)5;/h3H,1-2H3,(H,8,9);1,3H2,(H,4,5);/q;;+1/p-1

> <INCHI_KEY>
AIJQWRAOMFRHTQ-UHFFFAOYSA-M

> <FORMULA>
C9H12N5NaO4

> <MOLECULAR_WEIGHT>
277.216

> <EXACT_MASS>
277.07869817

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
16.856210071191928

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione 2-aminoacetate

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.815127426971927

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium theophylline glycinate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001603

> <NAME>
Theophylline sodium glycinate

> <DRUG_DRUGBANK_ID>
DB00277

> <DRUG_NAME>
Theophylline

> <CAS_NUMBER>
8000-10-0

> <UNII>
2S36N8T753

$$$$