69094653
  -OEChem-05122419332D

 40 42  0     1  0  0  0  0  0999 V2000
    3.8000    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2673    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.7673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69094653

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADCjBngQ+wPLIEACoAzV3VACCgCA1AiAI2KE4ZNgIIPLAlZGEIQhglgDIyYcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-phenylpropyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-phenylpropyl)-4-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-phenylpropyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1-phenylpropyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-phenylpropyl)quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-phenylpropyl)cinchoninamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N2O/c1-2-17(14-8-4-3-5-9-14)21-19(22)16-12-13-20-18-11-7-6-10-15(16)18/h3-13,17H,2H2,1H3,(H,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CLIVIBIZWNLRLY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
290.141913202

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
290.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=CC=NC3=CC=CC=C23

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=CC=C1)NC(=O)C2=CC=NC3=CC=CC=C23

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.141913202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
12  13  8
12  17  8
13  19  8
14  20  8
15  18  8
16  18  8
17  21  8
19  22  8
21  22  8
3  13  8
3  20  8
4  5  3
6  10  8
6  11  8
9  12  8
9  14  8

$$$$