Mrv0541 07091309112D          

 18 19  0  0  0  0            999 V2000
    0.0980    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2986    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4862    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125    0.1433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6414    1.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 12  7  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  2  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00324

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CC1CCCCC1(O)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3

> <INCHI_KEY>
UWJUQVWARXYRCG-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.3486

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9853987162594442

> <JCHEM_AVERAGE_POLARIZABILITY>
28.53205275632149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[(dimethylamino)methyl]-1-hydroxycyclohexyl}phenol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.7186112339491437

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.93261021892377

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.616298501967325

> <JCHEM_PKA_STRONGEST_BASIC>
8.96944209137994

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
73.78689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00324

> <NAME>
O-Desmethyltramadol

> <UNII>
2WA8F50C3F

$$$$