56951834
  -OEChem-05122413222D

 37 38  0     0  0  0  0  0  0999 V2000
    4.5981   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998   -1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 20  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
522

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzBmAQyAIPAAACIAqVSUACCAAAkAAAIiIGIAMgIIDKAlTGEIQAglgCIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(allylamino)-1,4-dioxo-2-naphthyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1,4-dioxo-3-(prop-2-enylamino)-2-naphthalenyl]-N-methylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]-<I>N</I>-methylacetamide

> <PUBCHEM_IUPAC_NAME>
N-[1,4-dioxo-3-(prop-2-enylamino)naphthalen-2-yl]-N-methylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-(prop-2-enylamino)naphthalen-2-yl]-N-methyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(allylamino)-1,4-diketo-2-naphthyl]-N-methyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O3/c1-4-9-17-13-14(18(3)10(2)19)16(21)12-8-6-5-7-11(12)15(13)20/h4-8,17H,1,9H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CTPYJUCXPDKDGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
284.11609238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N(C)C1=C(C(=O)C2=CC=CC=C2C1=O)NCC=C

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.11609238

> <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>
12  16  8
13  17  8
16  17  8
8  12  8
8  9  8
9  13  8

$$$$