52062162
  -OEChem-04242405422D

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    2.8660   -5.8623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.3991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    4.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    5.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    1.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    0.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    3.2717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    3.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    0.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    4.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    3.7930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    4.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    6.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    5.9271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  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 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 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
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 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52062162

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADALBmiQwAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmbMQBkyAGYqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-allylpiperazin-1-yl)methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-5-[(4-prop-2-enyl-1-piperazinyl)methyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-allylpiperazino)methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19ClN4O/c1-2-7-20-8-10-21(11-9-20)12-15-18-19-16(22-15)13-3-5-14(17)6-4-13/h2-6H,1,7-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
HQOYDUIHPVFAOT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
318.1247389

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
318.80

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1CCN(CC1)CC2=NN=C(O2)C3=CC=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
45.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.1247389

> <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  13  8
2  15  8
20  22  8
21  22  8
5  13  8
5  6  8
6  15  8

$$$$