501254
  -OEChem-01142110063D

 40 41  0     1  0  0  0  0  0999 V2000
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    0.5990   -2.0168    0.7292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    2.6617    0.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4045    0.3245    0.6471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    1.6626   -0.0999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3967   -1.6612   -0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.3356   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.1685   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.2739    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4102    0.1374    0.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3950    0.0175   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -0.7414    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0935   -0.9193    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8707   -0.0053   -0.2670 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9975    0.4712   -0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    1.6333    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8336   -0.1117   -1.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.9646   -0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    2.9303   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -3.0966   -0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    1.0159   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7588   -0.7364   -0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0707   -0.5843    1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5402   -0.7085    1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.0514    1.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8959   -1.9188    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
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 20 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12406

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](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/t9-/m1/s1

> <INCHI_KEY>
NSMXQKNUPPXBRG-SECBINFHSA-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>
30.031636398750393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5R)-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>
74.65329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$