Mrv1652305091819422D          

 18 19  0  0  0  0            999 V2000
10005.735010005.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.307510006.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.592510007.1696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.873610006.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.881110005.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10008.597110005.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.306110005.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.591510005.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.591510004.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.306110004.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.020610004.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.020610005.5184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10006.449610007.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.735310006.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.735310005.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.449610005.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.164110005.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.164110006.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17  5  1  0  0  0  0
  7  2  1  6  0  0  0
 12  1  1  6  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045900

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC[C@H]1CCCC[C@]1(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/t13-,15+/m1/s1

> <INCHI_KEY>
VUMQHLSPUAFKKK-HIFRSBDPSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.354

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.7233467572156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tramadol, N-Desmethyl

> <CAS>
147762-57-0

$$$$