54687283
  -OEChem-04252413182D

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    4.6660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54687283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQCAAADAzBmAQwwIPAAgCIAiVSUACCAAAhIgAIiIEIbMgIJirI0ZGEcAhm1gHI2QeQwKAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-4-hydroxy-2-oxo-N-(2-phenylethyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-2-oxo-N-(2-phenylethyl)-1-prop-2-enyl-3-quinolinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-2-oxo-N-(2-phenylethyl)-1-prop-2-enylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-2-oxidanylidene-N-(2-phenylethyl)-1-prop-2-enyl-quinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O3/c1-2-14-23-17-11-7-6-10-16(17)19(24)18(21(23)26)20(25)22-13-12-15-8-4-3-5-9-15/h2-11,24H,1,12-14H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KEOHUBWCCPBWQV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
348.14739250

> <PUBCHEM_MOLECULAR_FORMULA>
C21H20N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCCC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
69.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.14739250

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
16  19  8
17  21  8
17  22  8
18  19  8
21  23  8
22  24  8
23  25  8
24  25  8
4  10  8
4  6  8
6  13  8
6  7  8
7  16  8
7  9  8
8  10  8
8  9  8

$$$$