Mrv1718010271711052D          

 19 20  0  0  0  0            999 V2000
   -3.1777    3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    2.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575    2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5806    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    1.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    1.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7405    2.3496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    1.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19  2  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00055

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET00055

> <NAME>
N-Desmethylvenlafaxine

> <UNII>
19V5EX4E8B

$$$$