Mrv1572004251602542D          

 18 19  0  0  0  0            999 V2000
   -3.2877    7.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    2.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762    5.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    6.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    5.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    4.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517    5.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1018    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    3.6735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    4.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4632    7.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 12  5  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021245

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3

> <INCHI_KEY>
SUQHIQRIIBKNOR-UHFFFAOYSA-N

> <FORMULA>
C15H23NO2

> <MOLECULAR_WEIGHT>
249.354

> <EXACT_MASS>
249.172878985

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.56814618140013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.922894373333333

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.42086476682362

> <JCHEM_PKA_STRONGEST_BASIC>
9.432407261513454

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
72.95490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
N,N-Didesmethylvenlafaxine

$$$$