HHO
  Mrv0541 02241213432D          

 12 11  0  0  0  0            999 V2000
   -2.5536   -0.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827   -0.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0190    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7335   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771    0.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07897

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCCCCCNCO

> <INCHI_IDENTIFIER>
InChI=1S/C9H21NO2/c11-8-6-4-2-1-3-5-7-10-9-12/h10-12H,1-9H2

> <INCHI_KEY>
SJEVZMRZAJQYFZ-UHFFFAOYSA-N

> <FORMULA>
C9H21NO2

> <MOLECULAR_WEIGHT>
175.2685

> <EXACT_MASS>
175.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968275542974461

> <JCHEM_AVERAGE_POLARIZABILITY>
22.075506247800682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(hydroxymethyl)amino]octan-1-ol

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.8926155166666672

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.843942821991124

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.596221844534556

> <JCHEM_PKA_STRONGEST_BASIC>
9.497229214012842

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
50.0015

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-OCTANE

$$$$