53364533
  -OEChem-04252411412D

 59 63  0     1  0  0  0  0  0999 V2000
    4.5981    2.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600   -5.4964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    2.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1009    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8195   -0.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -0.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318   -0.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -1.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398   -2.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520   -3.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4410   -3.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8587   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8532   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2545   -5.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    5.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    4.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    6.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    6.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.9932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    5.6835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.2086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1785    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -0.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8374   -1.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2741   -2.2392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987   -2.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8354   -3.4999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0576   -3.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4943   -4.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8711   -5.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3193   -4.9843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
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 23 26  2  0  0  0  0
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 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB1AAAHgAIAAAADCzBngY/hpMIBACqAzRnVACCDAQxsgAemCA+fJiMZqLEsRuUMChsxhPI6CeQwPAO4AAAAAAAAADAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenyl-1-piperidyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[4-(4-methoxyphenyl)phenyl]-1-triazolyl]-(2-phenyl-1-piperidinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[4-(4-methoxyphenyl)phenyl]-1,2,3-triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[4-(4-methoxyphenyl)phenyl]triazol-1-yl]-(2-phenylpiperidino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26N4O2/c1-33-24-16-14-21(15-17-24)20-10-12-22(13-11-20)25-19-31(29-28-25)27(32)30-18-6-5-9-26(30)23-7-3-2-4-8-23/h2-4,7-8,10-17,19,26H,5-6,9,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OEHLNQDRVMDXQD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
438.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN(N=N3)C(=O)N4CCCCC4C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  20  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
4  19  8
4  5  8
5  6  8
6  20  8
7  12  3

$$$$