59192075
  -OEChem-05082406392D

 41 43  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -1.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59192075

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
401

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngY+xvLIFACoAzV3VACCiCA1IiAI2KE+bNgMJvLEtZuEMShkxhHI6YeY2eKeKAACAAAKAABQAAQAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(4-methoxy-3-methyl-phenyl)methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(4-methoxy-3-methylphenyl)methyl]-6-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(4-methoxy-3-methylphenyl)methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[(4-methoxy-3-methylphenyl)methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(4-methoxy-3-methyl-phenyl)methyl]quinoline-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methoxy-3-methyl-benzyl)quinoline-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O2/c1-13-10-14(5-8-18(13)23-2)12-21-19(22)16-6-7-17-15(11-16)4-3-9-20-17/h3-11H,12H2,1-2H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YOKPSWGDOCFJNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
306.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)CNC(=O)C2=CC3=C(C=C2)N=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)CNC(=O)C2=CC3=C(C=C2)N=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
51.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  15  8
11  15  8
12  14  8
12  16  8
12  20  8
16  18  8
17  18  8
20  21  8
21  22  8
4  16  8
4  22  8
5  10  8
5  8  8
7  11  8
7  8  8
9  14  8
9  17  8

$$$$