Mrv0541 09211104552D          

 39 40  0  0  0  0            999 V2000
    0.7485    1.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -2.6945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    0.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237    1.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0307    2.5452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267    2.0522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3183    1.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1838    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -0.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837   -2.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964   -2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4198   -3.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -4.3445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -3.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -2.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942   -1.4282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -0.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    0.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303   -0.0671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954   -1.2059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D2795

> <SMILES>
CCOC(=O)C1(CCN(C)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-3-18-14(17)15(9-11-16(2)12-10-15)13-7-5-4-6-8-13/h4-8H,3,9-12H2,1-2H3

> <INCHI_KEY>
InChIKey=XADCESSVHJOZHK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.786074940529918

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
247.157228921

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H21NO2

> <JCHEM_IUPAC>
ethyl 1-methyl-4-phenylpiperidine-4-carboxylate

> <JCHEM_LOGP>
2.455800395999999

> <JCHEM_MASS>
247.3327

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
72.48370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_TRADITIONAL_IUPAC>
meperidine

$$$$