446874
  -OEChem-10051720013D

 26 26  0     1  0  0  0  0  0999 V2000
   -0.1052   -1.5846    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    1.7445   -0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.2933    0.6753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2211    0.2949   -0.2998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3077   -2.3506    0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1294   -0.2737   -0.3625 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.0930    0.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9721    1.1511   -0.1211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4820    0.7697    0.1581 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9251    0.0064    0.2246 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8071   -0.5936   -0.4395 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4466   -1.3140   -0.3796 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1291   -1.0906    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845    3.0402    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0966    1.4535   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.7535    1.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.0796    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8278   -0.5868   -1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5170   -1.3121   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832    2.5860    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539    1.0869    0.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374   -2.1663    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    3.0444    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2780    3.5377   -0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    3.6391   -0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0066   -0.5821   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O7/c1-13-4-2(8)3(9)7(12)14-5(4)6(10)11/h2-5,7-9,12H,1H3,(H,10,11)/t2-,3-,4+,5+,7-/m1/s1

> <INCHI_KEY>
WGLLPAPKWFDHHV-RLZVPWTLSA-N

> <FORMULA>
C7H12O7

> <MOLECULAR_WEIGHT>
208.166

> <EXACT_MASS>
208.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998318165421981

> <JCHEM_AVERAGE_POLARIZABILITY>
18.31696393830744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,5R,6R)-4,5,6-trihydroxy-3-methoxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-1.969138176333333

> <ALOGPS_LOGS>
0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.31532687848158

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.338588126149119

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6902449701430853

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
40.541999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$