4304183
  -OEChem-05102400542D

 44 47  0     1  0  0  0  0  0999 V2000
    7.2641   -1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0241    1.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301   -0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9301    0.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0169    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659   -0.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    0.8502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3 25  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4304183

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
654

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACxQAAAHgAQAAAADAzBmAQyAIPAAACIAqVSUACCAAAkAAAIiAGIBMgIIDKAlTGEIQhglACIiccZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphthyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-dioxo-2-naphthalenyl]acetamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,4-diketo-2-naphthyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18N2O3/c1-13(24)22-18-19(21(26)17-9-5-4-8-16(17)20(18)25)23-11-10-14-6-2-3-7-15(14)12-23/h2-9H,10-12H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
UTOBULXPJLZFJE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
346.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=C(C(=O)C2=CC=CC=C2C1=O)N3CCC4=CC=CC=C4C3

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.13174244

> <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>
10  15  8
14  19  8
15  20  8
16  17  8
16  21  8
17  22  8
19  20  8
21  23  8
22  24  8
23  24  8
9  10  8
9  14  8

$$$$