16554
 OpenBabel05082101102D

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.4896   -1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898   -0.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637   -2.1310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7071    2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810   -1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2550   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   -2.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    0.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    1.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    1.3777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    2.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    2.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    3.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466    3.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    3.5232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1702    3.2343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.4947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.5469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775   -3.4162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468   -3.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742   -2.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698   -2.3424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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
M  END
>  <PUBCHEM_COMPOUND_CID>
16554

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAHgAQAAAACCjBAAQDAAPAAAAIAAAAEAAAAAAAAAAAAIAIAACAAAIAgAAEAAAIFgIAAAEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-cyclooctyl-1,1-dimethyl-urea

>  <PUBCHEM_IUPAC_CAS_NAME>
3-cyclooctyl-1,1-dimethylurea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-cyclooctyl-1,1-dimethylurea

>  <PUBCHEM_IUPAC_NAME>
3-cyclooctyl-1,1-dimethylurea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-cyclooctyl-1,1-dimethyl-urea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-cyclooctyl-1,1-dimethyl-urea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H22N2O/c1-13(2)11(14)12-10-8-6-4-3-5-7-9-10/h10H,3-9H2,1-2H3,(H,12,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
DQZCVNGCTZLGAQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
198.173213

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H22N2O

>  <PUBCHEM_MOLECULAR_WEIGHT>
198.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)NC1CCCCCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)NC1CCCCCCC1

>  <PUBCHEM_CACTVS_TPSA>
32.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.173213

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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

$$$$
