69761502
  -OEChem-05042406572D

 49 52  0     0  0  0  0  0  0999 V2000
    7.2641    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0532   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3622   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4146   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7432   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2376   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9812   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4270   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2974   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9686   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 10  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 10  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  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  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 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 44  1  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>
69761502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAYAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQjBngQ8wPLIEACoAzV3VACCgCA1EiAI2KE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O/c26-22(25-18-13-17-9-3-5-11-20(17)24-15-18)19-10-4-6-12-21(19)23-14-16-7-1-2-8-16/h3-6,9-13,15-16,23H,1-2,7-8,14H2,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
AZLFFLIIUSPXGZ-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(C1)CNC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)CNC2=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  20  8
18  22  8
19  20  8
19  21  8
19  23  8
21  24  8
23  25  8
24  26  8
25  26  8
4  21  8
4  22  8

$$$$