56593112
  -OEChem-05052402162D

 55 58  0     1  0  0  0  0  0999 V2000
    3.7320    0.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   -1.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -0.3162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    3.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1783    0.0000 C   0  0  0  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
    5.4641    2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1783    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
    6.9535   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3602   -2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7725   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9716   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3548   -2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -1.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1792   -4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8851    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7615   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5896   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1737   -4.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942   -0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.5706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    4.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6634    0.4067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   -2.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559   -3.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192   -1.9542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6113   -2.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8148   -4.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9499    0.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3781   -3.4341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0912   -1.5764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4259   -4.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2605    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 45  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  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  2  0  0  0  0
 23 49  1  0  0  0  0
 24 28  2  0  0  0  0
 24 50  1  0  0  0  0
 25 29  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593112

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgAICAAADGzBngQ/gJMAAgCqAzRnUAQSBAQgkgAemAA4eIiKZiKAkRGEcAAmzgOI2AeQwOAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O2/c1-2-20-15-9-10-16-26(20)22(28)27-24-17-21(25-27)23(29,18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,17,20,29H,2,9-10,15-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DGRUIUDIVFCWMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
390.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
390.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1CCCCN1C(=O)N2N=CC(=N2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  19  8
17  20  8
17  22  8
18  21  8
18  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
4  5  8
4  6  8
5  16  8
6  19  8
7  12  3

$$$$