447722
  -OEChem-10051720053D

 36 38  0     1  0  0  0  0  0999 V2000
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    3.0373    2.3582   -0.4950 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8960    2.3296    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -2.3807   -0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -0.2073   -0.1856 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.9211    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    1.5385   -0.4827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.6876   -0.1107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.0433   -0.5425 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8891    1.2002    0.3266 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4494    1.0892    0.7884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7745    0.5327   -0.4560 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5304   -1.2567    0.2404 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7315    0.2836   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003   -1.0235    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448   -1.5361    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426   -0.7936    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130   -0.5576    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4637    1.6442   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9196   -1.6060    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013    0.1364   -1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5875    1.3120    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    0.3910    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195    1.3185   -1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -1.5239    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.3025    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2986   -1.9640    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6181   -0.6776    0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    2.3762   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    2.9566    0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3240   -2.1734    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2418   -2.1835   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9342   -1.1955    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
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  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
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  5 14  1  0  0  0  0
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  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
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 19 33  1  0  0  0  0
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 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02934

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(O)[C@@]1([H])O[C@@]([H])(N2C=NC3=C(C)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O4/c1-5-7-11(14-3-13-5)16(4-15-7)12-9(19)8(18)10(20-12)6(2)17/h3-4,6,8-10,12,17-19H,1-2H3/t6-,8-,9+,10+,12+/m0/s1

> <INCHI_KEY>
XJZDIUOABWMPLZ-DSBXBFMBSA-N

> <FORMULA>
C12H16N4O4

> <MOLECULAR_WEIGHT>
280.2798

> <EXACT_MASS>
280.11715502

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009032904523188511

> <JCHEM_AVERAGE_POLARIZABILITY>
27.46161686807422

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-[(1S)-1-hydroxyethyl]-5-(6-methyl-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.3085502540000002

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.850551111639309

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449651774671134

> <JCHEM_PKA_STRONGEST_BASIC>
2.9588170668961262

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
67.19200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$