285
  Mrv1652305211922462D          

 19 20  0  0  1  0            999 V2000
    2.1624    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2877    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021244

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

> <INCHI_KEY>
KYYIDSXMWOZKMP-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.321550562188158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.293426606330164

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.456634663426502

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111714219159039

> <JCHEM_PKA_STRONGEST_BASIC>
8.871147401604278

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
78.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desvenlafaxine

> <JCHEM_VEBER_RULE>
0

> <NAME>
O-Desmethylvenlafaxine

> <SYNONYMS>
Desvenlafaxine

$$$$