51041322
  -OEChem-05201910513D

 40 41  0     1  0  0  0  0  0999 V2000
   -4.9991    1.0739    0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697   -2.1964   -1.1327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3548    2.2696   -1.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    0.0236   -1.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    1.7609    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549   -1.2048    0.7795 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3319    0.9353    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706   -1.0718   -1.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -0.3642   -2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -0.1873   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -0.9367    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.5388    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768   -1.0203   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4736   -0.1125    1.2674 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2966    0.7677    0.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221    1.4224   -0.8914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208   -0.8692    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299   -0.2750    1.5275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    3.1390    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -2.6154    0.7244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -1.9936   -1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -1.3721   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.5050   -2.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2746   -1.0437   -2.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9413    0.7202   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    0.1249    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4250   -1.2489   -0.5601 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -1.8499    0.6882 H   1  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    0.1979    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2661   -1.7827    2.4075 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.1182   -0.2453    2.6714 H   1  0  0  0  0  0  0  0  0  0  0  0
   -6.3815   -1.1389    1.1801 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.6699   -0.5345    2.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    3.4743    0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    3.1818    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    3.8062    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -3.1693    1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002   -2.8771   -0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -2.8338    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4212    1.5921    1.3856 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
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  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
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  ISO  5  27   2  28   2  30   2  31   2  32   2
M  END
> <DATABASE_ID>
DB15122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])[C@H](O)C([2H])([2H])CCCN1C(=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-/m0/s1/i1D3,6D2

> <INCHI_KEY>
NSMXQKNUPPXBRG-WHPHVCHMSA-N

> <FORMULA>
C13H20N4O3

> <MOLECULAR_WEIGHT>
285.359

> <EXACT_MASS>
285.18492425

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.028100188450384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(5S)-5-hydroxy(4,4,6,6,6-2H5)hexyl]-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.2027184959999991

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
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

> <ALOGPS_SOLUBILITY>
7.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$