52062135
  -OEChem-04192420192D

 40 42  0     0  0  0  0  0  0999 V2000
    2.8660   -5.4055    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471    1.8559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336    3.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5526    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281    3.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1458    2.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3269    4.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146    5.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5656    2.2189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6489    3.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.8104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5958    1.3419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3297    3.7284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    4.1969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    3.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    2.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845    0.4963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    5.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129    4.2498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162    5.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    5.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    5.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 14  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 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  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 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52062135

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
317

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADALBmiQyAIMABECqAiFyEACSAAAsBQAaiCG4DtgKZrKBtzmbMQBkyAGYqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19ClN4O/c1-2-19-7-9-20(10-8-19)11-14-17-18-15(21-14)12-3-5-13(16)6-4-12/h3-6H,2,7-11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCFBZFPINWWGFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
306.1247389

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
306.79

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

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

> <PUBCHEM_CACTVS_TPSA>
45.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.1247389

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  14  8
2  15  8
20  21  8
5  14  8
5  6  8
6  15  8

$$$$