61122
  -OEChem-04252407492D

 50 51  0     0  0  0  0  0  0999 V2000
    3.5000    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    4.2756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -2.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -4.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660    3.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924    4.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057    2.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3584    4.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    3.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2981    4.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -2.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2680   -3.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.8172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4766    1.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234    1.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219    0.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -1.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6106   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    4.2645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134    2.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9219   -0.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5234   -1.1828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2508    5.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0544    3.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7731    4.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    4.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923    4.7674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0559   -1.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -2.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800   -4.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785   -3.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019   -4.6952    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 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 50  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
61122

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAACAAADgDhmAYyCIMABgCIAiDSCAACAAAgAAAIiAEIAIgLMDKAlRCHIAAkwAGbiAe8yOCPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KJTKYGFGPQSRRA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.6

> <PUBCHEM_EXACT_MASS>
321.19400834

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

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

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

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.19400834

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8

$$$$