9913
  Mrv1572009161512142D          

 22 23  0  0  1  0            999 V2000
    7.2204   -0.4333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    0.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -2.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0529    2.8736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -0.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    1.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -2.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6058   -2.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6694    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8621    0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8252   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0873   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2840    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7966    2.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106   -3.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817   -0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  2  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09092

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3

> <INCHI_KEY>
DSFGXPJYDCSWTA-UHFFFAOYSA-N

> <FORMULA>
C13H21N5O4

> <MOLECULAR_WEIGHT>
311.342

> <EXACT_MASS>
311.159354176

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.945285831907213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-1.01

> <JCHEM_LOGP>
-1.8474380233333336

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.621442496874796

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.38120970062192

> <JCHEM_PKA_STRONGEST_BASIC>
8.857557227917013

> <JCHEM_POLAR_SURFACE_AREA>
102.13999999999999

> <JCHEM_REFRACTIVITY>
80.1051

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthinol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09092

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Xanthinol

> <SYNONYMS>
Xantinol

> <PRODUCTS>
Complamin Tab 150mg; Complamin Tab 300mg

> <SALTS>
Xanthinol nicotinate

$$$$