51171978
  -OEChem-05092414432D

 45 47  0     0  0  0  0  0  0999 V2000
    7.3077    5.4283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.8457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -5.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -5.4283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.4652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4464    2.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.4319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    4.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  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 15  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51171978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADQLBmiQyAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmfMQBkzgGYqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21ClN4O2/c1-12(2)17(23)22-9-7-21(8-10-22)11-15-19-20-16(24-15)13-3-5-14(18)6-4-13/h3-6,12H,7-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
VUZDAJVBHPZYCO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
348.1353036

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.8

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

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

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.1353036

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
3  15  8
3  18  8
6  15  8
6  7  8
7  18  8

$$$$