651
  Mrv0541 02231214522D          

 18 19  0  0  1  0            999 V2000
    6.1888    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013    1.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -0.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    0.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557   -0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8941    1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    0.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00651

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3

> <INCHI_KEY>
KSCFJBIXMNOVSH-UHFFFAOYSA-N

> <FORMULA>
C10H14N4O4

> <MOLECULAR_WEIGHT>
254.2426

> <EXACT_MASS>
254.101504956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.229820145639574e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.651239767243055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.98

> <JCHEM_LOGP>
-1.8660825456666665

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.626861581113525

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.89859721732757

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2545860960074133

> <JCHEM_POLAR_SURFACE_AREA>
98.89999999999999

> <JCHEM_REFRACTIVITY>
62.086

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00651

> <SECONDARY_ACCESSION_NUMBERS>
APRD00769

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dyphylline

> <SYNONYMS>
(±)-7-(2,3-dihydroxypropyl)theophylline; (±)-diprophylline; (±)-dyphylline; (1,2-dihydroxy-3-propyl)thiophyllin; 1,3-dimethyl-7-(2,3-dihydroxypropyl)xanthine; 7-(2,3-dihydroxypropyl)-1,3-dimethylxanthine; 7-(2,3-dihydroxypropyl)-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione; 7-(2,3-dihydroxypropyl)theophylline; 7-(β,γ-dihydroxypropyl)theophylline; Dihydroxypropyl theopylin; Diprofilina; Diprophylline; Diprophyllinum; Dyphylline

> <PRODUCTS>
Dilex-G 400; Dy G; Dyphylline GG; Dyphylline GG ES; Dyphylline Gg; Dyphylline and Guaifenesin; Jay-Phyl; Lufyllin; Lufyllin -GG; Protophylline Elixir 100mg; Protophylline Inj 500mg/2ml; Protophylline Solution 100mg; Protophylline Sup 500mg Adultes; Protophylline Tab 200mg; Theospect Improved

> <INTERNATIONAL_BRANDS>
Corphyllin; Dilor

$$$$