52120474
  -OEChem-05082403182D

 54 56  0     0  0  0  0  0  0999 V2000
    2.1810   -6.4283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    3.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -1.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8907   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3548    6.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9890   -4.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    2.2383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    2.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786   -0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348   -0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -1.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   -0.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    5.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    4.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    4.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    5.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    2.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257    2.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    6.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    5.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6648    5.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    6.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    6.9652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -4.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
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  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
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  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 28  1  0  0  0  0
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  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
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 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 17 19  1  0  0  0  0
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 19 20  1  0  0  0  0
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 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  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 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52120474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADQLBmiQyAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmfMQBkzgGYqYecyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-<I>N</I>-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27ClN4O2/c1-3-4-11-24(2)20(26)16-9-12-25(13-10-16)14-18-22-23-19(27-18)15-5-7-17(21)8-6-15/h5-8,16H,3-4,9-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RLILMYPRFNUOLF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
390.1822538

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C)C(=O)C1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.1822538

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  16  8
3  21  8
6  16  8
6  7  8
7  21  8

$$$$