17281495
  -OEChem-04232412522D

 46 47  0     0  0  0  0  0  0999 V2000
    3.8263    0.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4265    0.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    2.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7509    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0438    4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    0.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -1.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743   -2.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -1.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -2.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741   -3.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7483   -4.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    1.3152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    1.5207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    1.2318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    2.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    2.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    2.0008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0267    4.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    4.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833    4.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    4.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    4.5549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    0.8259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151   -0.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5890   -2.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629   -0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -3.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -4.4822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855   -4.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211   -4.0076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -1.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -2.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -2.7508    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 36  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17281495

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAYAAABAAAAHgAQAAAADCjBGAQzwILAAACIAiRCUACCAAAhAgAAiIAIZIiIICLAkZGEIAholgJIyCcQgMAOAAACQAAAAAAAAASAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclooctyl-3-(3,5-dimethylphenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N2O/c1-13-10-14(2)12-16(11-13)19-17(20)18-15-8-6-4-3-5-7-9-15/h10-12,15H,3-9H2,1-2H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OSEBKBHBMGFWJH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
274.204513457

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
274.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1)NC(=O)NC2CCCCCCC2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1)NC(=O)NC2CCCCCCC2)C

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.204513457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$