9913
  -OEChem-10051722023D

 43 44  0     1  0  0  0  0  0999 V2000
    1.5971   -2.7666    1.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2530    1.4408   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3562    1.9341    0.3462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3963    3.3065    0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -1.4974   -0.4812 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8479   -0.2796   -0.2993 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5111   -0.2180    0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    1.7130   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398   -2.3600   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137   -1.5298    0.6217 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1274   -1.4587   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -1.4863    0.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407   -0.4392   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817   -0.9946   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -2.6321   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.9156    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689    0.9610   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862    1.1922    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940   -0.2905   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8003    2.1750   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.8481    0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    3.1629    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5870   -0.7530    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709   -2.3246   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -0.5654   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9374   -1.5857    1.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.3755   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505   -3.6219   -0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555    0.9477    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.9600    0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5982    0.4698   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -1.2445   -0.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -0.1569    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.6844    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.2041   -1.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    2.2974   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6040   -0.1090    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7815   -1.5252    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0485   -1.4150   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    3.4890   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759    3.5067    1.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5201    3.6148   -0.7283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    3.2561    0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  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
  4 43  1  0  0  0  0
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  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
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 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09092

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DSFGXPJYDCSWTA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$