52120472
  -OEChem-05082409482D

 57 59  0     0  0  0  0  0  0999 V2000
    2.1810   -6.1783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    3.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.3162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    0.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    3.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9771   -0.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080   -1.6581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7567   -0.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6227    4.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -1.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    5.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    6.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208    3.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -3.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198    2.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    2.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8348    0.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2333    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673   -0.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    5.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    4.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0902    2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8873    2.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7008    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0993    5.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7533    4.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562    4.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    6.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    6.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8688    6.1783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    2.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7577    2.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5308    3.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -4.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -5.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  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 28  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52120472

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
473

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADQLBmiQyAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmfMQBkzgGYqYecyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29ClN4O2/c1-3-11-26(12-4-2)21(27)17-9-13-25(14-10-17)15-19-23-24-20(28-19)16-5-7-18(22)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LQCQCERYFKOHRO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
404.1979039

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.9

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

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

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.1979039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
3  17  8
3  22  8
6  17  8
6  7  8
7  22  8

$$$$