28329
  -OEChem-10061700263D

 41 42  0     0  0  0  0  0  0999 V2000
   -0.0464    1.9352    0.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    1.0930   -0.6747 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956   -1.0216    0.6859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7411   -0.0777    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -0.7168   -0.1517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3092    1.5384   -0.1900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -2.4243    0.4329 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -0.5783    0.9576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.5544   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -0.2527    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9150   -1.1352    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.2767    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -0.1065   -1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -2.3214    0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.1588    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412    0.6625   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    1.7606    0.9565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6576   -1.5037   -1.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624   -1.6951   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5459    2.9626   -0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4334    0.3829    1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687   -1.2701    1.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -1.5818   -0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255    0.0661   -1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2290    1.9894   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1254    1.3100    1.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    0.6016   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6224    0.1556   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181   -3.1450    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    1.0136    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.0343    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9894    2.6637    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -2.2628   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -1.7720   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4780   -1.5536   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2065   -1.2189   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3967   -2.2204    0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -2.4102   -1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487    3.5682   -0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3223    3.2945    0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    3.1067   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  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  2  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13592

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

> <INCHI_KEY>
AWKLBIOQCIORSB-UHFFFAOYSA-N

> <FORMULA>
C13H21N5O2

> <MOLECULAR_WEIGHT>
279.3381

> <EXACT_MASS>
279.169524941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9938325183794946

> <JCHEM_AVERAGE_POLARIZABILITY>
30.381288527498256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(diethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.18661483999999992

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.207204990556395

> <JCHEM_POLAR_SURFACE_AREA>
61.68000000000001

> <JCHEM_REFRACTIVITY>
77.34749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$