21950
  -OEChem-05082422032D

 57 59  0     0  0  0  0  0  0999 V2000
    3.5000    3.7308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    3.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    4.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    3.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    3.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -3.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -4.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -5.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    2.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    2.2572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.4725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -0.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -0.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    4.7045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -2.2178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    3.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    5.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    5.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -1.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -3.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -3.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -4.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -4.9452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -5.7552    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 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 49  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 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  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 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 27  2  0  0  0  0
 25 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQAAAADgjhmAYyyIPABACIAiTSSACCAAAhAgAIiIEIZIgIIDLA1ZGGIAhk0AHIyAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-(3-anilinopropyl)-4-phenyl-piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-anilinopropyl)-4-phenyl-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-(3-anilinopropyl)-4-phenylpiperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-phenyl-1-(3-phenylazanylpropyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-anilinopropyl)-4-phenyl-isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O2/c1-2-27-22(26)23(20-10-5-3-6-11-20)14-18-25(19-15-23)17-9-16-24-21-12-7-4-8-13-21/h3-8,10-13,24H,2,9,14-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PXXKIYPSXYFATG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
366.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CCCNC2=CC=CC=C2)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.230728204

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
17  19  8
18  19  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$