53320344
  -OEChem-05052419242D

 56 57  0     0  0  0  0  0  0999 V2000
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5762    3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 49  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53320344

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAAAAAAAHgAQAAAADyjBgAQDAAPAAAAIAAEQEAAAAAAAAAAAAIAIAACAAAIAwAAEAAAIFgKAAAEQgMAPgAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-4-piperidyl)-3-(4-tert-butylcyclohexyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-acetyl-4-piperidinyl)-3-(4-tert-butylcyclohexyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-acetylpiperidin-4-yl)-3-(4-<I>tert</I>-butylcyclohexyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(1-acetylpiperidin-4-yl)-3-(4-tert-butylcyclohexyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-tert-butylcyclohexyl)-3-(1-ethanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-4-piperidyl)-3-(4-tert-butylcyclohexyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H33N3O2/c1-13(22)21-11-9-16(10-12-21)20-17(23)19-15-7-5-14(6-8-15)18(2,3)4/h14-16H,5-12H2,1-4H3,(H2,19,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CBNYJAMKRPHORH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
323.25727730

> <PUBCHEM_MOLECULAR_FORMULA>
C18H33N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC2CCC(CC2)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC2CCC(CC2)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.25727730

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$