Mrv0541 02241215042D          

 13 13  0  0  0  0            999 V2000
   -4.0992   -4.7732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -4.7732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3367   -5.4877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9242   -6.2022    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0992   -6.2022    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6867   -5.4877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6867   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6867   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -6.9166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1617   -5.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3367   -4.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5742   -6.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  1  0  0  0
  6  8  1  6  0  0  0
  5  9  1  6  0  0  0
  4 10  1  1  0  0  0
  3 11  1  6  0  0  0
  2 12  1  1  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12969

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7-5(11)3(9)2(8)4(10)6(7)12/h2-12H,1H3/t2-,3-,4-,5-,6+,7+/m0/s1

> <INCHI_KEY>
DSCFFEYYQKSRSV-KLJZZCKASA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.90696367520909e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
17.989200961119774

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3R,4S,5S,6S)-6-methoxycyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.67

> <JCHEM_LOGP>
-3.138883148333333

> <ALOGPS_LOGS>
0.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.999964550804691

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.360891065931447

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645771723406767

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
40.526199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12969

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Methylinositol

> <SYNONYMS>
Pinitol

$$$$