57782
  -OEChem-03012112433D

 40 41  0     1  0  0  0  0  0999 V2000
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    0.5991   -2.0168    0.7287 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3012    2.6615    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.3244    0.6472 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.6625   -0.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3973   -1.6613   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    0.3353   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    0.1682   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    0.2739    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4100    0.1371    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3947    0.0169   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278   -0.7414    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941   -0.9192    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8703   -0.0058   -0.2671 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9979    0.4712   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    1.6332    0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8333   -0.1125   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4978   -0.9647   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476    2.9344   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3083   -3.0967   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.0155   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7585   -0.7368   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1646    1.1676    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.5842    1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5400   -0.7086    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6239    1.0512    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1658   -0.9077   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333    0.8492   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982    0.9090    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -1.0402   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7175    0.7329   -2.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8692   -0.1374   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -1.4532   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    3.7789   -0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    2.9370   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.0460    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972   -3.3428    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -3.4506   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2567   -3.5485   -0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8956   -1.9192    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
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  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
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 18 33  1  0  0  0  0
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 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03229

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(O)CCCCN1C(=O)N(C)C2=C(N(C)C=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8-9,18H,4-7H2,1-3H3

> <INCHI_KEY>
NSMXQKNUPPXBRG-UHFFFAOYSA-N

> <FORMULA>
C13H20N4O3

> <MOLECULAR_WEIGHT>
280.328

> <EXACT_MASS>
280.15354052

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1003743856612403e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.104881789350546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-hydroxyhexyl)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
0.2027184959999991

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.68303306498672

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0333431381470095

> <JCHEM_POLAR_SURFACE_AREA>
78.67

> <JCHEM_REFRACTIVITY>
74.6533

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$