46937157
  -OEChem-10051721223D

 43 45  0     1  0  0  0  0  0999 V2000
    1.7194   -0.9086    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8105    0.3353   -1.2922 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671    2.7210    0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829    2.3985    0.5003 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -0.1269   -0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415   -3.4623    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -0.0769   -1.5153 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0800    0.3132    0.1188 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9588    1.5040    0.5204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2935    0.3576    0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3627    1.3765   -0.0696 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9648    0.0101    0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9929   -1.1192   -0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1049   -0.4763   -0.2051 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4965   -2.4806    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2831   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4205   -1.3751    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516    0.9872   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989   -1.1970    0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    1.1654   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3536    0.0733    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271    0.2640    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    1.5596    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.0703    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793    1.3792    0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3537    1.5594   -1.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -0.0311    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480   -1.1771   -1.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -1.5366   -0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.9036   -2.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6030   -2.5009    1.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555   -2.7335   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    2.9639    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    2.2591    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566   -0.1258   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0033   -2.3707    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    1.8511   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -4.3190    0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4300   -2.0552    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    2.1599   -0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3708   -0.6313   -0.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1748    1.0913   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0887    0.4798    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 33  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 12  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  1  0  0  0  0
  6 38  1  0  0  0  0
  7 14  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
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 19 21  2  0  0  0  0
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 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08503

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(C[C@]2(ON1)O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO6/c1-8-2-4-9(5-3-8)10-6-15(22-16-10)14(20)13(19)12(18)11(7-17)21-15/h2-5,10-14,16-20H,6-7H2,1H3/t10-,11+,12+,13-,14+,15+/m0/s1

> <INCHI_KEY>
HRCKGDOSPBFICB-MZHQWRCYSA-N

> <FORMULA>
C15H21NO6

> <MOLECULAR_WEIGHT>
311.3303

> <EXACT_MASS>
311.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0007407145988014433

> <JCHEM_AVERAGE_POLARIZABILITY>
31.381298638572957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5R,7R,8S,9S,10R)-7-(hydroxymethyl)-3-(4-methylphenyl)-1,6-dioxa-2-azaspiro[4.5]decane-8,9,10-triol

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.07792498366666595

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.155473189263065

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.074514148621695

> <JCHEM_PKA_STRONGEST_BASIC>
3.8754278656060297

> <JCHEM_POLAR_SURFACE_AREA>
111.41000000000001

> <JCHEM_REFRACTIVITY>
86.23500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$