447607
  -OEChem-10051720373D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.3046    2.1640   -0.3696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7542    0.8049    0.3144 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -0.0292   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4361   -2.0130   -0.3212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    0.0748   -0.2072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3580    0.8610    0.2098 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6275    0.1523   -0.2685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7773   -1.3959    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338   -1.3186    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    0.6997    0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    0.1096   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.9901    1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7296    0.2426   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -1.9698   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7858   -1.4888    1.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.4140    1.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -1.8099   -0.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.9739   -1.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1561    0.6646    1.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825    1.7394    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    2.6857    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    1.7401    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    0.3780    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04545

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1CNC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO3/c8-3-4-1-7-2-5(9)6(4)10/h4-10H,1-3H2/t4-,5-,6-/m1/s1

> <INCHI_KEY>
QPYJXFZUIJOGNX-HSUXUTPPSA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.1723

> <EXACT_MASS>
147.089543287

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9842266341528108

> <JCHEM_AVERAGE_POLARIZABILITY>
14.675669137111438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-2.2613894663333336

> <ALOGPS_LOGS>
0.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.830425559559673

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.516851923397239

> <JCHEM_PKA_STRONGEST_BASIC>
8.795179556371812

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
35.4991

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$