154733528
  -OEChem-03012112493D

 41 42  0     1  0  0  0  0  0999 V2000
    3.6615   -0.2896    1.8055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    2.2802   -0.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -2.1747   -1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4727   -0.4661    1.5634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558    0.0679   -1.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7725   -1.7573   -0.1198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2805    1.1596    1.0997 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4474   -1.0222    1.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    1.1448   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2575    0.2072   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    0.5177   -2.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4774    0.8905   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -0.0829    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4001    0.5378    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.0805   -0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222   -0.7955    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8512   -1.3574   -1.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7102    0.4741    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8871    0.1789    1.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316   -3.1686    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413    2.5750    1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.0295   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    1.5070   -2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6277   -0.1938   -0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870   -0.6466   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3375    1.2649   -3.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.3065   -3.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    1.7288    0.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0912    1.3026   -1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4041   -1.0596    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2363    0.6731   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    1.3971    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    0.3964    2.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9703   -3.4606    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763   -3.8015   -0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6882   -3.3153    1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123    3.0782    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    2.7500    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    2.9340    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8270   -0.7569    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3497   -0.0713    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 40  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=NC2=C1C(=O)N(CCCC[C@H](O)CO)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N4O4/c1-15-8-14-11-10(15)12(20)17(13(21)16(11)2)6-4-3-5-9(19)7-18/h8-9,18-19H,3-7H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
XMTDKFOBRLKELE-VIFPVBQESA-N

> <FORMULA>
C13H20N4O4

> <MOLECULAR_WEIGHT>
296.327

> <EXACT_MASS>
296.14845514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.838163292853907e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.948003319556612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <JCHEM_LOGP>
-0.8441914706666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.7985714909639

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269126643486105

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1617226723046985

> <JCHEM_POLAR_SURFACE_AREA>
98.9

> <JCHEM_REFRACTIVITY>
76.19699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$