53364489
  -OEChem-04252414092D

 48 51  0     1  0  0  0  0  0999 V2000
    9.9058   -4.1783    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1097    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -0.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2788   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6856   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6801   -1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0978   -2.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0868   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4990   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2690    3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8399   -0.7311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0445   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4812   -2.1819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034   -2.5206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1401   -3.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  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 17  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
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  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53364489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAEAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgBIAAABrCjBHgQ9gJMIAACqAzRnVACCBAQxkgQemCA4dLiIYKLAkRGUIABohgLIyjcQgMAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2-benzyl-1-piperidyl)-[4-(4-bromophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(4-bromophenyl)-1-triazolyl]-[2-(phenylmethyl)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(2-benzylpiperidin-1-yl)-[4-(4-bromophenyl)triazol-1-yl]methanone

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-benzylpiperidino)-[4-(4-bromophenyl)triazol-1-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21BrN4O/c22-18-11-9-17(10-12-18)20-15-26(24-23-20)21(27)25-13-5-4-8-19(25)14-16-6-2-1-3-7-16/h1-3,6-7,9-12,15,19H,4-5,8,13-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
CJRUAEPWPPDNAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
424.08987

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21BrN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
425.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C(C1)CC2=CC=CC=C2)C(=O)N3C=C(N=N3)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
51

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.08987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

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

$$$$