69762624
  -OEChem-05082419062D

 54 57  0     0  0  0  0  0  0999 V2000
    8.9962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5162   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  2  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 43  1  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  4 48  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 44  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  2  0  0  0  0
 23 49  1  0  0  0  0
 24 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  2  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69762624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADQzBngQ8wPLIEACoA7V3VACCgCA1EiAI2KG4dNgIYPrA1bGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-cyclohexyl-2-oxo-ethyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(2-cyclohexyl-2-oxoethyl)amino]-N-(3-quinolinyl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-cyclohexyl-2-oxoethyl)amino]-<I>N</I>-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_NAME>
2-[(2-cyclohexyl-2-oxoethyl)amino]-N-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-cyclohexyl-2-oxidanylidene-ethyl)amino]-N-quinolin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-cyclohexyl-2-keto-ethyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25N3O2/c28-23(17-8-2-1-3-9-17)16-26-22-13-7-5-11-20(22)24(29)27-19-14-18-10-4-6-12-21(18)25-15-19/h4-7,10-15,17,26H,1-3,8-9,16H2,(H,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
TXNUFLLUGWCFPD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
387.19467705

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)C(=O)CNC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)C(=O)CNC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.19467705

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
19  20  8
21  23  8
21  25  8
22  23  8
22  24  8
22  26  8
24  27  8
26  28  8
27  29  8
28  29  8
5  24  8
5  25  8

$$$$