42213477
  -OEChem-05142409022D

 67 69  0     0  0  0  0  0  0999 V2000
    9.5622    2.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5622    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5622    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0622    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3660   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    1.2203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9796    2.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6698    2.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1698    4.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796    3.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522    3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1822    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    5.8290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6822    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6760   -5.5750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -4.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -5.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
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  4  9  1  0  0  0  0
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  4 13  1  0  0  0  0
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  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
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  6  9  1  0  0  0  0
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 10 41  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42213477

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAACAAADkThmAYyCIMABgDIEiDSCAiCAAAgAAAIiAEIBIgIIDKAkRGGIAhkgACIiAe8yPCPQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 1-[[4-(3-hydroxy-3-methyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)-4-piperidinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 1-[[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 1-[[4-(3-methyl-3-oxidanyl-but-1-ynyl)phenyl]methyl]-4-(2-phenylethyl)piperidine-4-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(3-hydroxy-3-methyl-but-1-ynyl)benzyl]-4-phenethyl-isonipecotic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H35NO3/c1-4-32-26(30)28(17-15-23-8-6-5-7-9-23)18-20-29(21-19-28)22-25-12-10-24(11-13-25)14-16-27(2,3)31/h5-13,31H,4,15,17-22H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZOCVGBOVAZKJLA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
433.26169398

> <PUBCHEM_MOLECULAR_FORMULA>
C28H35NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
433.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1(CCN(CC1)CC2=CC=C(C=C2)C#CC(C)(C)O)CCC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
49.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.26169398

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
14  17  8
14  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  27  8
22  27  8
24  26  8
25  26  8

$$$$