56593119
  -OEChem-04242405342D

 54 56  0     0  0  0  0  0  0999 V2000
    4.1293   -3.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318   -1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -0.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998   -1.9265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -1.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -2.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    3.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658    2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    2.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -1.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181   -0.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658   -1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2171   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7027    1.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    0.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439    1.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    0.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877   -0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2439   -0.5091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6424    0.1812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    4.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658    1.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7858    2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658    3.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    3.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5458    2.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1658    1.9535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.3348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0989   -0.6066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -2.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557   -3.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   -0.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6714   -0.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -1.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -2.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -1.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -3.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9649   -3.6953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 53  1  0  0  0  0
  2 23  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593119

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABgAAAHgAICAAAD0zBlgQvgBMAAgCqARRnUAQQBAQgkgAWEAA4eAiCZAIAkACEQAAGjgKAUAGQwIAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-tert-butyl-1-piperidyl)-[4-(1-hydroxycyclohexyl)triazol-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(4-tert-butyl-1-piperidinyl)-[4-(1-hydroxycyclohexyl)-2-triazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-<I>tert</I>-butylpiperidin-1-yl)-[4-(1-hydroxycyclohexyl)triazol-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
(4-tert-butylpiperidin-1-yl)-[4-(1-hydroxycyclohexyl)triazol-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-tert-butylpiperidin-1-yl)-[4-(1-oxidanylcyclohexyl)-1,2,3-triazol-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-tert-butylpiperidino)-[4-(1-hydroxycyclohexyl)triazol-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30N4O2/c1-17(2,3)14-7-11-21(12-8-14)16(23)22-19-13-15(20-22)18(24)9-5-4-6-10-18/h13-14,24H,4-12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSOGTVVBNWDFEL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
334.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
334.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C3(CCCCC3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1CCN(CC1)C(=O)N2N=CC(=N2)C3(CCCCC3)O

> <PUBCHEM_CACTVS_TPSA>
71.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.23687621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
22  24  8
4  5  8
4  6  8
5  22  8
6  24  8

$$$$