3111211
  -OEChem-04262416582D

 42 44  0     1  0  0  0  0  0999 V2000
    5.5622   -0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924    0.0456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7839    1.6311    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0427    2.5970    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3061    3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112    1.0391    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0692    1.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1828    1.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417    2.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -1.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7245   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020    1.0114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0287    1.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    4.1120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6930    3.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432    0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    2.5675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    1.7756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9879    0.5337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0356    1.9104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6366    2.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.5535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5333   -1.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0764   -3.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6444    0.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1936   -2.2103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7572   -1.5387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0855   -0.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -3.3176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -4.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8638   -3.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3111211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
341

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAHgAQAAAADQiBmAAywILAAACIAiVSUACCAAAhAAAAiAEARIgIIDLAkZGEIAhglADIyAcYiMCOiAACAAACAAAQAAQAACQAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2,4,6-trimethylphenyl)norbornane-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2,4,6-trimethylphenyl)-2-bicyclo[2.2.1]heptanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2,4,6-trimethylphenyl)bicyclo[2.2.1]heptane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-mesitylnorbornane-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H23NO/c1-10-6-11(2)16(12(3)7-10)18-17(19)15-9-13-4-5-14(15)8-13/h6-7,13-15H,4-5,8-9H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SIQGKPGBLYKQBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
257.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C17H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
257.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)C)NC(=O)C2CC3CCC2C3)C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
257.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
3  8  3
4  9  3
6  10  3

$$$$