54445
  -OEChem-10051719423D

 28 29  0     1  0  0  0  0  0999 V2000
   -0.3417    2.4055   -0.7385 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.2585    1.0918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533    1.3167    0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928   -1.5308   -0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6384   -1.0368    0.2148 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.7242    0.2561   -0.4732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3814    1.1926    0.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1711    0.6549   -0.1874 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8433   -1.7618   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.7307   -0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531    0.5385   -0.2088 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9255   -0.6791   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7963   -0.8837    0.3660 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6295    0.1147   -1.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.4578    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    1.3489   -0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -2.2056   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -2.5584    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6392   -2.6994    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -1.9517   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196    0.5362   -1.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5934   -0.7763    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239   -0.7787   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8265   -0.8511    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5197    2.8246   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2635    1.4646    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5386    1.3427    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7404   -0.9775    0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(O)CCN2C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
JDVVGAQPNNXQDW-TVNFTVLESA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9891788450793789

> <JCHEM_AVERAGE_POLARIZABILITY>
18.779314815643485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.55449338

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.937923280643474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.890403197844769

> <JCHEM_PKA_STRONGEST_BASIC>
8.961021131034355

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
44.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$