9117850
  -OEChem-04262405002D

 34 36  0     0  0  0  0  0  0999 V2000
    3.8000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9117850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQAAAADAjBngQ8wJLIEACoAzV3VACCgCAxAiAI2KE4ZNgIYPLAlZGUIAhglgDIyYcciICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxo-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxo-N-(2-pyridinylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-oxo-<I>N</I>-(pyridin-2-ylmethyl)-1<I>H</I>-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-oxo-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanylidene-N-(pyridin-2-ylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-N-(2-pyridylmethyl)-1H-quinoline-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O2/c20-15-9-13(12-6-1-2-7-14(12)19-15)16(21)18-10-11-5-3-4-8-17-11/h1-9H,10H2,(H,18,21)(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
MOLSYKOPOFPDNJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
279.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
279.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCC3=CC=CC=N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CC(=O)N2)C(=O)NCC3=CC=CC=N3

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.100776666

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  15  8
12  16  8
15  16  8
17  18  8
18  19  8
19  21  8
20  21  8
3  14  8
3  8  8
5  17  8
5  20  8
6  11  8
6  7  8
6  8  8
7  9  8
8  12  8
9  14  8

$$$$