52062070
  -OEChem-05132420552D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000   -3.7670    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7807   -1.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    4.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    0.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    2.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.1217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025   -0.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    1.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512   -0.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7512    3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852   -0.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -2.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -4.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    1.5792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6731    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2746    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2278    2.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8293    3.0541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9633   -0.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618    0.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9272    3.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    4.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    5.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -2.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002   -3.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -4.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301   -5.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52062070

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADALBmiQyAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmbMQBkzgGYqYeYyCCOAAAAIAAAAAAAAABAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-piperazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazin-1-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazino]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17ClN4O2/c1-11(21)20-7-5-19(6-8-20)10-14-17-18-15(22-14)12-3-2-4-13(16)9-12/h2-4,9H,5-8,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTXSQJYBHBFEOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
320.1040035

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
320.77

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC(=CC=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)CC2=NN=C(O2)C3=CC(=CC=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.1040035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
2  14  8
2  16  8
20  22  8
21  22  8
6  14  8
6  7  8
7  16  8

$$$$