1223
  Mrv0541 02231215202D          

 30 31  0  0  0  0            999 V2000
    6.5489    9.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    6.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    6.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    8.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    2.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    8.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    6.9567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    4.8416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    4.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    8.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2634    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    7.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    5.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5489    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5255    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  2  0  0  0  0
 12 16  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB01223

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminophylline

> <SYNONYMS>
Aminophyllin; Aminophylline Anhydrous; Aminophylline Dihydrate; Aminophylline Dye Free

> <BRANDS>
Aminocardol; Aminodur; Ammophyllin; Cardiofilina; Cardiomin; Cardophylin; Cardophyllin; Carena; Cariomin; Diaphylline; Diophllin; Diuxanthine; Dobo; Dura-Tab S.M. Aminophylline; Ethophylline; Etilen-Xantisan Tabl.; Eurphyllin; Euufillin; Genophyllin; Grifomin; Inophylline; Lasodex; Linampheta; Lixaminol; Metaphyllin; Metaphylline; Methophylline; Minaphil; Miofilin; Neophyiline; Norofilina; Peterphyllin; Phylcardin; Phyllindon; Phyllocontin; Phyllocontin-350; Rectalad Aminophylline; Rectalad-Aminophylline; Somophyllin; Somophyllin O; Somophyllin-O; Stenovasan; Syntophyllin; Theodrox; Theolamine; Theolone; Theophyldine; Theophyline Ethylenediamine; Theophyllamine; Theophyllaminum; Theophyllin Aethylendiamin; Theophyllin Ethylenediamine; Theophylline Ethylenediamine; Thephyldine; Truphylline; Variaphylline; Vasofilina

> <CHEMICAL_FORMULA>
C16H24N10O4

> <MOLECULAR_WEIGHT>
420.4264

> <EXACT_MASS>
420.198199306

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

> <INCHI_IDENTIFIER>
InChI=1S/2C7H8N4O2.C2H8N2/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

> <INCHI_KEY>
InChIKey=FQPFAHBPWDRTLU-UHFFFAOYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_LOGP>
-0.77

> <JCHEM_POLARIZABILITY>
16.86

> <JCHEM_POLAR_SURFACE_AREA>
69.3

> <JCHEM_REFRACTIVITY>
44.93

> <JCHEM_ROTATABLE_BOND_COUNT>
1

$$$$