54692859
  -OEChem-04262422412D

 39 40  0     0  0  0  0  0  0999 V2000
    7.2622    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6516   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -1.7627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161   -3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344   -0.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 35  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54692859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
461

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUAKCAAAhIgAIiABIbMgKJiLA0dGEcAhm1gHY2QeQ0CMOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-butyl-3,4-dihydroxy-2-oxo-7-quinolinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-(1-butyl-3,4-dihydroxy-2-oxoquinolin-7-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-butyl-3,4-bis(oxidanyl)-2-oxidanylidene-quinolin-7-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-butyl-3,4-dihydroxy-2-keto-7-quinolyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18N2O4/c1-3-4-7-17-12-8-10(16-9(2)18)5-6-11(12)13(19)14(20)15(17)21/h5-6,8,19-20H,3-4,7H2,1-2H3,(H,16,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HIVLZQBDFYCKMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
290.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
290.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C2=C(C=CC(=C2)NC(=O)C)C(=C(C1=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C2=C(C=CC(=C2)NC(=O)C)C(=C(C1=O)O)O

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.12665706

> <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>
10  14  8
10  16  8
12  15  8
13  17  8
14  15  8
16  18  8
17  18  8
5  12  8
5  8  8
8  10  8
8  13  8

$$$$