69343392
  -OEChem-05102412362D

 45 46  0     0  0  0  0  0  0999 V2000
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    0.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9042    1.0581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2842    2.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69343392

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQCAAADAzBmAQywIPAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwCAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-4-hydroxy-2-oxo-N-pentyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-N-pentyl-1-prop-2-enyl-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-2-oxo-<I>N</I>-pentyl-1-prop-2-enylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-N-pentyl-1-prop-2-enylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-N-pentyl-1-prop-2-enyl-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-N-amyl-4-hydroxy-2-keto-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H22N2O3/c1-3-5-8-11-19-17(22)15-16(21)13-9-6-7-10-14(13)20(12-4-2)18(15)23/h4,6-7,9-10,21H,2-3,5,8,11-12H2,1H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
DTEXWGSWNFRZLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
314.16304257

> <PUBCHEM_MOLECULAR_FORMULA>
C18H22N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNC(=O)C1=C(C2=CC=CC=C2N(C1=O)CC=C)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.16304257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  12  8
10  18  8
11  12  8
11  14  8
17  20  8
18  21  8
20  21  8
4  14  8
4  8  8
8  10  8
8  17  8

$$$$