69777541
  -OEChem-04242400342D

 51 53  0     1  0  0  0  0  0999 V2000
    7.2641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2516   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6501   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1082   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3482   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 45  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
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  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 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  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 46  1  0  0  0  0
 21 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69777541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQjBngQ+wPPIEACoAzV3VACCgCA1EiAI2CE4dNgIYPrA1ZGUIYhglADIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[isopentyl(methyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[methyl(3-methylbutyl)amino]-N-(3-quinolinyl)benzamide

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

> <PUBCHEM_IUPAC_NAME>
2-[methyl(3-methylbutyl)amino]-N-quinolin-3-ylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[methyl(3-methylbutyl)amino]-N-quinolin-3-yl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[isoamyl(methyl)amino]-N-(3-quinolyl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O/c1-16(2)12-13-25(3)21-11-7-5-9-19(21)22(26)24-18-14-17-8-4-6-10-20(17)23-15-18/h4-11,14-16H,12-13H2,1-3H3,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XZUBKSVZYHYJKG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
347.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
347.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCN(C)C1=CC=CC=C1C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCN(C)C1=CC=CC=C1C(=O)NC2=CC3=CC=CC=C3N=C2

> <PUBCHEM_CACTVS_TPSA>
45.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.199762429

> <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>
10  12  8
10  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

$$$$