66716066
  -OEChem-05042413392D

 40 42  0     0  0  0  0  0  0999 V2000
    7.2641   -0.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -1.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    0.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388   -0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    1.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 15  2  0  0  0  0
  3 16  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  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  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
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66716066

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCAxAiAI2KE4ZJgIIPLAlZGEIAhglgDIyAcciMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cyclohexyl-2-(3-quinolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cyclohexyl-2-(3-quinolinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cyclohexyl-2-quinolin-3-ylacetamide

> <PUBCHEM_IUPAC_NAME>
N-cyclohexyl-2-quinolin-3-ylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cyclohexyl-2-quinolin-3-yl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cyclohexyl-2-(3-quinolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O/c20-17(19-15-7-2-1-3-8-15)11-13-10-14-6-4-5-9-16(14)18-12-13/h4-6,9-10,12,15H,1-3,7-8,11H2,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XWWXQMJBFIJGSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
268.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
268.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)CC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)CC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.157563266

> <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>
12  13  8
12  15  8
13  14  8
14  16  8
14  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  15  8
3  16  8

$$$$