54679959
  -OEChem-05062423012D

 46 49  0     0  0  0  0  0  0999 V2000
   11.6744    1.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744   -0.2097    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
    3.8000    0.0950    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
    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
    8.1301    1.5950    0.0000 C   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
    2.9061   -0.4397    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    1.6297    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
    9.8622    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.0950    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
    8.9962    0.0950    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
    9.8622   -0.4050    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
   12.2580    0.5950    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
    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
    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
    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
    7.2641    0.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -0.2150    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
    9.8622   -1.0250    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
   12.7189    0.1803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7189    1.0097    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 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54679959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEiBQAAAHgAQCAAADAzBmAcwzoPABgCIAiVSUACCCAAhIgAIiIEO7MgdJirM8ZukcCpmxhHO+Qew0DIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enyl-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-ylmethyl)-4-oxidanyl-2-oxidanylidene-1-prop-2-enyl-quinoline-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O5/c1-2-9-23-15-6-4-3-5-14(15)19(24)18(21(23)26)20(25)22-11-13-7-8-16-17(10-13)28-12-27-16/h2-8,10,24H,1,9,11-12H2,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DCINNHXNUUXKKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
378.12157168

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC4=C(C=C3)OCO4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC4=C(C=C3)OCO4)O

> <PUBCHEM_CACTVS_TPSA>
88.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.12157168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  11  8
10  12  8
15  20  8
15  23  8
16  22  8
18  24  8
19  20  8
19  21  8
21  25  8
22  24  8
23  25  8
6  12  8
6  8  8
8  16  8
8  9  8
9  11  8
9  18  8

$$$$