68368
  -OEChem-10051720353D

 30 32  0     1  0  0  0  0  0999 V2000
    1.7661   -0.4894   -0.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7998    2.2860    1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    2.2805   -0.5162 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -2.4111   -0.3576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4456   -0.3765   -0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7321   -2.0982    0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1594    1.2901   -0.5265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3935    0.3893   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.0427    0.8228 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7643    0.3860   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8426    1.1727    0.3756 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0571   -0.1173   -0.4098 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5654   -1.2617    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7360    0.0688   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4969   -1.6843    0.3147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169   -1.0125    0.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8948   -0.8203    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    1.3551   -0.4794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3312    0.3968    1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    1.1153   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    1.3283    1.2024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231    0.0239   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -1.5147    1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5353   -1.0191    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    2.8688    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    2.3067   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.2848    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -2.6140   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6098   -1.5851    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420    2.3104   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04440

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12N4O4/c15-2-6-7(16)8(17)10(18-6)14-4-13-5-1-11-3-12-9(5)14/h1,3-4,6-8,10,15-17H,2H2/t6-,7-,8-,10-/m1/s1

> <INCHI_KEY>
MRWXACSTFXYYMV-FDDDBJFASA-N

> <FORMULA>
C10H12N4O4

> <MOLECULAR_WEIGHT>
252.2267

> <EXACT_MASS>
252.085854892

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010935736112644775

> <JCHEM_AVERAGE_POLARIZABILITY>
23.519487514259474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.8564954476666669

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.89122631141138

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.454004489721326

> <JCHEM_PKA_STRONGEST_BASIC>
2.0550124670591314

> <JCHEM_POLAR_SURFACE_AREA>
113.52000000000001

> <JCHEM_REFRACTIVITY>
58.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$