285
  Mrv1652305271900322D          

 20 21  0  0  1  0            999 V2000
    2.1615    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2885   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8116    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0491   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4616    0.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6991    0.8250    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
  2 20  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>
FDB023588

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3

> <INCHI_KEY>
PNVNVHUZROJLTJ-UHFFFAOYSA-N

> <FORMULA>
C17H27NO2

> <MOLECULAR_WEIGHT>
277.4018

> <EXACT_MASS>
277.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.33187254376001

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.7385227043333327

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420211448909786

> <JCHEM_PKA_STRONGEST_BASIC>
8.907956538395576

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
83.02420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
venlafaxine

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB023588

> <GENERIC_NAME>
Venlafaxine

$$$$