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
> <DATABASE_ID>
DB01223

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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>
FQPFAHBPWDRTLU-UHFFFAOYSA-N

> <FORMULA>
C16H24N10O4

> <MOLECULAR_WEIGHT>
420.4264

> <EXACT_MASS>
420.198199306

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13274530503301848

> <JCHEM_AVERAGE_POLARIZABILITY>
16.855400878563223

> <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

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.7693216573333334

> <ALOGPS_LOGS>
-0.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01223

> <SECONDARY_ACCESSION_NUMBERS>
APRD00329

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Aminophylline

> <SYNONYMS>
Aminofilina; Aminophyllin; Aminophylline; Aminophyllinum; Theophyline ethylenediamine; Theophylline ethylenediamine

> <PRODUCTS>
Aminophylline; Aminophylline Inj 25mg/ml; Aminophylline Inj 50mg/ml; Aminophylline Injection 50mg/ml; Aminophylline Injection USP; Aminophylline Tab 0.1gm; Aminophylline Tab 100mg; Jaa Aminophylline Tab 100mg; Phyllocontin; Phyllocontin-350; Truphylline

> <INTERNATIONAL_BRANDS>
Minomal; Somophyllin

> <SALTS>
Aminophylline dihydrate

$$$$