52062154
  -OEChem-05042410212D

 49 51  0     0  0  0  0  0  0999 V2000
    7.4417    5.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    2.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8660   -2.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456    0.6650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3147    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -5.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8147    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2215    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    3.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6337    3.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6227    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0404    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349    5.0148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.3457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -2.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -1.8206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -5.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -4.9283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -4.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5804    2.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    3.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2393    4.2706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760    5.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
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 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
52062154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
472

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABwAAAHgIIAAAADEbBmiQyCIMABECqAiFyGACSAAAsBQAaiCG4DtgKZrKBtzmbMQBkzgGYqYeYyCCOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-piperazinecarboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl 4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylic acid tert-butyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23ClN4O3/c1-18(2,3)26-17(24)23-10-8-22(9-11-23)12-15-20-21-16(25-15)13-4-6-14(19)7-5-13/h4-7H,8-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
XBUMNKMPPXWICG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
378.1458683

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
378.9

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

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

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.1458683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
3  16  8
3  20  8
7  16  8
7  8  8
8  20  8

$$$$