S13
  Mrv0541 02241214082D          

 27 29  0  0  0  0            999 V2000
   -2.0204    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -0.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2691   -1.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8479   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1805   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2667   -0.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.1660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1853   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    1.2459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702    0.5785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0827    1.2929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    1.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202    2.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3202    0.5785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1452    0.5785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -0.1360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3202   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6702   -0.8505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.4108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    1.7986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    1.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917   -0.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  1  0  0  0
  8 23  1  6  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  6  0  0  0
 12 11  1  0  0  0  0
 12  9  1  0  0  0  0
 14 15  1  6  0  0  0
 14 13  1  0  0  0  0
 14 24  1  1  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 17 25  1  6  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  1  1  0  0  0
 19 20  1  6  0  0  0
 21 12  1  0  0  0  0
 21 27  1  6  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08503

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08503

> <DRUG_GROUPS>
experimental

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

$$$$