54684046
  -OEChem-04252400162D

 44 45  0     0  0  0  0  0  0999 V2000
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0617   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8588   -0.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6363    0.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    1.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
445

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywILAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-heptyl-4-hydroxy-2-oxo-1<I>H</I>-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-heptyl-4-hydroxy-2-oxo-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-heptyl-4-oxidanyl-2-oxidanylidene-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-heptyl-4-hydroxy-2-keto-1H-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O3/c1-2-3-4-5-8-11-18-16(21)14-15(20)12-9-6-7-10-13(12)19-17(14)22/h6-7,9-10H,2-5,8,11H2,1H3,(H,18,21)(H2,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YBXIUMABIGOYHR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
302.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
302.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCNC(=O)C1=C(C2=CC=CC=C2NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
78.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
302.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
13  18  8
15  16  8
15  17  8
15  19  8
17  20  8
19  21  8
20  22  8
21  22  8
5  17  8
5  18  8

$$$$