Mrv1652305221923532D          

 19 20  0  0  0  0            999 V2000
    6.6016   -3.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269   -3.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -2.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2997   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -5.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142   -6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2517   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0142   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893   -4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018   -3.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1394   -2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 18  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
  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 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042562

> <DATABASE_NAME>
chemdb

> <SMILES>
CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1

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

> <INCHI_KEY>
MKAFOJAJJMUXLW-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
30.530701535932327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.3554747669999987

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.420572718183436

> <JCHEM_PKA_STRONGEST_BASIC>
9.779041347889278

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
77.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
D,L N-Desmethyl Venlafaxine

> <CAS>
149289-30-5

$$$$