Mrv1652305271900302D          

 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>
CHEM003737

> <DATABASE_NAME>
chemdb

> <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

> <T3DB_ID>
T3D4780

> <NAME>
Theophylline

> <CAS>
58-55-9

> <SYNONYMS>
1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione; 1,3-dimethyl-7H-purine-2,6-dione; 1,3-Dimethylxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-; Accurbron; Acet-theocin; Aerolate; Aerolate III; Aerolate SR; Aminophylline; Aquaphyllin; Armophylline; Asbron; Asmax; Austyn; Bronkodyl; Bronkodyl SR; Choledyl SA; Constant-T; Diphyllin; Doraphyllin; Duraphyl; Dyspne-Inhal; Elixex; Elixicon; Elixomin; Elixophyllin; Elixophyllin SR; Elixophylline; Euphylline; Euphylong; Labid; Lanophyllin; Liquophylline; Liquorice; Maphylline; Medaphyllin; Nuelin; Optiphyllin; Parkophyllin; Pseudotheophylline; Quibron T/SR; Quibron-T; Quibron-T/Sr; Respbid; Slo-Bid; Slo-Phyllin; Solosin; Somophyllin-Crt; Somophyllin-DF; Somophyllin-T; Spophyllin retard; Sustaire; Synophylate; Synophylate-L.A. Cenules; T-Phyl; Tefamin; Teofilina; Teofyllamin; Teolair; Theacitin; Theal tabl.; Theal tablets; Theo 24; Theo-24; Theo-Dur; Theo-Dur-Sprinkle; Theobid; Theobid Jr.; Theochron; Theocin; Theoclair-SR; Theoclear 80; Theoclear L.A.-130; Theoclear LA; Theoclear-200; Theoclear-80; Theocontin; Theodel; Theodur G; Theofol; Theograd; Theolair; Theolair-Sr; Theolix; Theolixir; Theona P; Theophyl; Theophyl-225; Theophyl-Sr; Theophyline; Theophyllin; Theophylline anhydrous; Theophylline(Anhydrous); Theophylline-Sr; Theostat 80; Theovent; Uni-Dur; Unifyl; Uniphyl; Uniphyllin; Xanthium; Xantivent

> <TYPES>
Organic Compound; Amide; Drug; Food Toxin; Phosphodiesterase Inhibitor; Vasodilator Agent; Bronchodilator Agent; Metabolite; Synthetic Compound; Purinergic P1 Receptor Antagonist; Muscle Relaxant, Respiratory

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