69761701
  -OEChem-05042414302D

 49 52  0     0  0  0  0  0  0999 V2000
    7.2641   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69761701

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCjBngQ8wPLIEACoAzV3VACCgCA1EiAI2KE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(cyclohexylamino)-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(cyclohexylamino)-N-(3-quinolinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(cyclohexylamino)-<I>N</I>-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-(cyclohexylamino)-N-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(cyclohexylamino)-N-quinolin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(cyclohexylamino)-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O/c26-22(25-18-14-16-8-4-6-12-20(16)23-15-18)19-11-5-7-13-21(19)24-17-9-2-1-3-10-17/h4-8,11-15,17,24H,1-3,9-10H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WVJYBSWTFHBQCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
345.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  12  8
11  13  8
12  14  8
13  16  8
14  17  8
16  17  8
18  19  8
18  22  8
19  20  8
20  21  8
20  23  8
21  24  8
23  25  8
24  26  8
25  26  8
4  21  8
4  22  8

$$$$