Mrv0541 07091309122D          

 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
    6.1717    2.1652    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
    2.4256    1.1877    0.0000 O   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
  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 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  2  1  0  0  0  0
 18 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00343

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC1CCCCC1(O)C1=CC(OC)=CC=C1

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

> <INCHI_KEY>
VUMQHLSPUAFKKK-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>
0.9987123305489706

> <JCHEM_AVERAGE_POLARIZABILITY>
28.489587799191472

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methoxyphenyl)-2-[(methylamino)methyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
2.0668135619999997

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.795715862978174

> <JCHEM_PKA_STRONGEST_BASIC>
9.889690071462917

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
72.97449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00343

> <NAME>
N-Desmethyltramadol

> <UNII>
8M7YSN2KII

$$$$