46964076
  -OEChem-04262420412D

 43 45  0     0  0  0  0  0  0999 V2000
    3.8000    0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    1.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.9096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.4096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -4.5245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -4.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46964076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQAAAADAjBngQ+wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIIPLAlZGEIAhglgDIyYcciMCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methyl-2-oxo-N-[3-(2-pyridyl)propyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
8-methyl-2-oxo-N-[3-(2-pyridinyl)propyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methyl-2-oxo-<I>N</I>-(3-pyridin-2-ylpropyl)-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
8-methyl-2-oxo-N-(3-pyridin-2-ylpropyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methyl-2-oxidanylidene-N-(3-pyridin-2-ylpropyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-8-methyl-N-[3-(2-pyridyl)propyl]-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O2/c1-13-6-4-9-15-16(12-17(23)22-18(13)15)19(24)21-11-5-8-14-7-2-3-10-20-14/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,21,24)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OQOITZYPQRARNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
321.147726857

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)C(=CC(=O)N2)C(=O)NCCCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)C(=CC(=O)N2)C(=O)NCCCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.147726857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
12  17  8
14  19  8
15  18  8
16  21  8
17  19  8
21  22  8
22  24  8
23  24  8
4  18  8
4  8  8
5  16  8
5  23  8
6  10  8
6  14  8
6  8  8
8  12  8

$$$$