56593115
  -OEChem-04242404412D

 53 56  0     0  0  0  0  0  0999 V2000
    8.4268    3.6077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0881   -0.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608   -0.8923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6472   -0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -1.8868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4268    2.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5608    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5608    1.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9836   -1.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928    4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6880   -2.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -2.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -3.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6700   -4.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9637    2.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9034    2.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    2.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    2.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    2.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5049    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9034    1.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9502    1.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3487    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6028    3.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8298    4.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9828    4.6447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -2.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -2.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.3955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639   -2.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    0.2348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -2.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -4.0654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    0.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946   -3.7721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6052   -4.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 47  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
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 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
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 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
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 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 29  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593115

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADFzhngY/gJMABgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxy-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-2-triazolyl]-(4-methoxy-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methoxypiperidin-1-yl)-[4-[oxidanyl(diphenyl)methyl]-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[hydroxy(diphenyl)methyl]triazol-2-yl]-(4-methoxypiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N4O3/c1-29-19-12-14-25(15-13-19)21(27)26-23-16-20(24-26)22(28,17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,16,19,28H,12-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJQARWQNAFINSY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
392.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1CCN(CC1)C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  19  8
16  20  8
16  22  8
17  21  8
17  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  28  8
27  29  8
5  6  8
5  7  8
6  15  8
7  19  8

$$$$