Mrv1652305091822112D          

 18 19  0  0  0  0            999 V2000
10038.558510038.3068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10037.132610039.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.414310040.3686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10040.700810038.7199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10037.131210039.1323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10036.416710038.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.416710037.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.131210037.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.845710037.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10037.845710038.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10039.272910040.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.558410039.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10038.558410039.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10039.272910038.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10039.987410039.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10039.987410039.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10035.698010039.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10036.412210041.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  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
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 12 13  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 11  1  0  0  0  0
  5  2  1  6  0  0  0
 10  1  1  6  0  0  0
 15  4  1  0  0  0  0
 10 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021238

> <DATABASE_NAME>
chemdb

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

> <INCHI_KEY>
UWJUQVWARXYRCG-HIFRSBDPSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.354

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.501801025097883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.7186112339491437

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <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>
73.7869

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R)-2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenol

> <JCHEM_VEBER_RULE>
0

> <NAME>
O-Desmethyl tramadol

$$$$