8944
 OpenBabel05082101102D

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.5000    3.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    2.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    3.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    3.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -3.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    2.1622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.8128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -0.1225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.8379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    4.6095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    3.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    5.6508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    5.0967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.7139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.9202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -3.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -3.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -5.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -5.0402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 26  1  0  0  0  0
  4 53  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  2  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  2  0  0  0  0
 24 51  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8944

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
431

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADgjhmAYyyINABACIAiTSSACCAAAgAgAIiAEIZIgIIDKAlZGGIABk0AGIyAe8yOCPiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidine-4-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(4-aminophenyl)ethyl]-4-phenyl-4-piperidinecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenylpiperidine-4-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[2-(4-aminophenyl)ethyl]-4-phenyl-piperidine-4-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-aminophenyl)ethyl]-4-phenyl-isonipecotic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O2/c1-2-26-21(25)22(19-6-4-3-5-7-19)13-16-24(17-14-22)15-12-18-8-10-20(23)11-9-18/h3-11H,2,12-17,23H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LKYQLAWMNBFNJT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.7

>  <PUBCHEM_EXACT_MASS>
352.215078

>  <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3

>  <PUBCHEM_CACTVS_TPSA>
55.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.215078

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
26

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
14  17  8
15  18  8
16  21  8
16  22  8
17  19  8
18  19  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$
