12051810
  -OEChem-04232421172D

 37 38  0     0  0  0  0  0  0999 V2000
    5.4641    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 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>
12051810

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
484

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgAQAAAADAzhmAYyAILABACIAqVSUAACAAAkAAAIiIGIAMgKIDKAlTGFIQAglACYiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(2-methoxyethylamino)-1,4-dioxo-2-naphthalenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[3-(2-methoxyethylamino)-1,4-dioxonaphthalen-2-yl]acetamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O4/c1-9(18)17-13-12(16-7-8-21-2)14(19)10-5-3-4-6-11(10)15(13)20/h3-6,16H,7-8H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
HABKMYLFAPUVFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
288.11100700

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)NCCOC

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.11100700

> <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  15  8
14  17  8
15  18  8
17  18  8
8  10  8
8  14  8

$$$$