46937238
  -OEChem-05082406082D

 62 66  0     1  0  0  0  0  0999 V2000
    3.7320   -0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -3.3444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776   -0.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.1581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535   -2.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -4.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5896   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1737   -5.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -1.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9966    3.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079   -2.2311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.2983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -3.9610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -4.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2605   -1.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  2 52  1  0  0  0  0
  3  9  1  0  0  0  0
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  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
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  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
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 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46937238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAICAAADUzBngQ9gJMIAgCqAzRnVAQCBAQxkgAemAA4eIiKZiLAkRGUcAAuxgPI2CeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[hydroxy(diphenyl)methyl]-1-triazolyl]-[3-(phenylmethyl)-1-piperidinyl]methanone

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-benzylpiperidino)-[4-[hydroxy(diphenyl)methyl]triazol-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H28N4O2/c33-27(31-18-10-13-23(20-31)19-22-11-4-1-5-12-22)32-21-26(29-30-32)28(34,24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,21,23,34H,10,13,18-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
XIMSDQBWUCAAJS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
452.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C28H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CN(C1)C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CN(C1)C(=O)N2C=C(N=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.22122615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
13  15  8
13  16  8
15  20  8
16  21  8
18  19  8
20  24  8
21  24  8
22  25  8
22  27  8
23  26  8
23  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  33  8
30  34  8
31  33  8
32  34  8
4  18  8
4  5  8
5  6  8
6  19  8
7  12  3

$$$$