53317890
  -OEChem-04242402292D

 50 51  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.7093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.9246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.6580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 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 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53317890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAAAAAAAHgAQAAAADijBgAQDAAPAAAAIAAEQEAAAAAAAAAAAAIAIAACAAAIAwAAEAAAIFgKAAAEQgEAPAAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-4-piperidyl)-3-(4,4-dimethylcyclohexyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-acetyl-4-piperidinyl)-3-(4,4-dimethylcyclohexyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-acetylpiperidin-4-yl)-3-(4,4-dimethylcyclohexyl)urea

> <PUBCHEM_IUPAC_NAME>
1-(1-acetylpiperidin-4-yl)-3-(4,4-dimethylcyclohexyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4,4-dimethylcyclohexyl)-3-(1-ethanoylpiperidin-4-yl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-4-piperidyl)-3-(4,4-dimethylcyclohexyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H29N3O2/c1-12(20)19-10-6-14(7-11-19)18-15(21)17-13-4-8-16(2,3)9-5-13/h13-14H,4-11H2,1-3H3,(H2,17,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
UDPVDDGIONATCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
295.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C16H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
295.42

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

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

> <PUBCHEM_CACTVS_TPSA>
61.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

$$$$