Mrv1652309121709232D          

 13 14  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   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
M  END
> <DATABASE_ID>
DB00277

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

> <INCHI_KEY>
ZFXYFBGIUFBOJW-UHFFFAOYSA-N

> <FORMULA>
C7H8N4O2

> <MOLECULAR_WEIGHT>
180.164

> <EXACT_MASS>
180.06472552

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
16.855400878563223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
7.815127426971925

> <JCHEM_PKA_STRONGEST_BASIC>
-0.77711753278622

> <JCHEM_POLAR_SURFACE_AREA>
69.30000000000001

> <JCHEM_REFRACTIVITY>
44.9345

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
theophylline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00277

> <SECONDARY_ACCESSION_NUMBERS>
APRD00082; DB09359

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Theophylline

> <SYNONYMS>
1,3-dimethyl-7H-purine-2,6-dione; 1,3-dimethylxanthine; Teofilina; Theophyllin; Theophylline anhydrous; Theophylline, anhydrous

> <PRODUCTS>
Aa-theo LA; Apo-theo ER; Elixir De Theophylline; Elixophyllin; I D M Expectorant Tab; Idm Tab; PMS-theophylline Elixir; Pulmophylline Elx; Quibron T SR Tab 300mg; Quibron T/SR; Quibron-T; Ratio-theo-bronc; Senophylline; Slo-bid 100; Slo-bid 200; Slo-bid 300; Slo-bid 50; Tedral Tab; Teva-theophylline SR; Theo ER; Theo-24; Theo-SR 300 Srt 300mg; Theo-dur 100 mg; Theo-dur 200 mg; Theo-dur 300 mg; Theo-dur 450 mg; Theochron Srt 100mg; Theochron Srt 200mg; Theochron Srt 300mg; Theolair; Theolair SR Tab 200mg; Theolair SR Tab 250mg; Theolair SR Tab 300mg; Theolair SR Tab 500mg; Theolair Tab 125mg; Theolair Tab 250mg; Theophylline; Theophylline (Anhydrous); Theophylline 0.8mg and 5% Dextrose Inj; Theophylline 0.8mg/ml In 5% Dextrose Inj; Theophylline 1.6mg and 5% Dextrose Inj; Theophylline 4mg and 5% Dextrose Inj; Theophylline 80mg/15ml; Theophylline Anhydrous; Theophylline Elixir; Theophylline Elx; Theophylline Extended Release; Theophylline Rougier Elixir; Theophylline in Dextrose; Theophylline(Anhydrous); Uniphyl

> <INTERNATIONAL_BRANDS>
Respbid; Slo-Bid; Theo 24; Theo-Dur; Theodur G

> <SALTS>
Theophylline sodium glycinate

$$$$