54690425
  -OEChem-05102422082D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54690425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
532

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBwAAAHgAQCAAADAzBmgQ+wJPIEgCoAjV3VACCgCAxIiAI2KE4bNgIJurI0ZGEcAhmxgHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-4-hydroxy-2-oxo-N-(3-pyridylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-4-hydroxy-2-oxo-N-(3-pyridinylmethyl)-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethyl-4-hydroxy-2-oxo-<I>N</I>-(pyridin-3-ylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-ethyl-4-hydroxy-2-oxo-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-4-oxidanyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-hydroxy-2-keto-N-(3-pyridylmethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3/c1-2-21-14-8-4-3-7-13(14)16(22)15(18(21)24)17(23)20-11-12-6-5-9-19-10-12/h3-10,22H,2,11H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
RVBCZKULBWPCRX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
323.12699141

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CN=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CN=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
82.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.12699141

> <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>
13  17  8
14  18  8
17  18  8
20  21  8
20  22  8
21  23  8
23  24  8
4  11  8
4  7  8
6  22  8
6  24  8
7  13  8
7  8  8
8  12  8
8  14  8
9  11  8
9  12  8

$$$$