439213
  -OEChem-10051719333D

 25 25  0     1  0  0  0  0  0999 V2000
    0.6906    1.1468   -0.2533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9016   -2.0393   -0.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323   -2.4770    0.3336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    2.6798   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    0.9406    0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.5683    0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0908   -1.0580    0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3650   -1.2557   -0.2328 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5960    0.3364   -0.1861 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2316   -0.0826    0.2354 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6116    1.4224    0.2643 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6639   -0.1817   -0.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -1.2306    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4056   -1.3559   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    0.3926   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2683   -0.0377    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.4894    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981   -0.1714   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -1.0834    0.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360    0.5339    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5431   -0.1883    0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -1.9049   -1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.6944   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882    3.3670    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387    1.7388   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01296

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1

> <INCHI_KEY>
MSWZFWKMSRAUBD-IVMDWMLBSA-N

> <FORMULA>
C6H13NO5

> <MOLECULAR_WEIGHT>
179.1711

> <EXACT_MASS>
179.079372531

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9443371885114902

> <JCHEM_AVERAGE_POLARIZABILITY>
16.87098422014048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
37.58090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$