2834616
  -OEChem-05112402372D

 39 41  0     0  0  0  0  0  0999 V2000
    5.5161   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0520   -0.2154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -0.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    2.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180   -0.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -2.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681   -3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    3.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    2.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735    0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    2.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    2.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934   -1.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747   -1.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -3.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -3.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1361    3.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8961    3.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    1.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    1.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6921    2.8216    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  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  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
  9 15  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2834616

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
391

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAADxUAAAHgAAAAAADADBmAQyAMMAAACIAiFSEACCAAAkAAAIiAEIBMgIIDKA1RGEIQhghiCIiYcYi8COgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_NAME>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-(dimethylamino)propyl]benzo[de]isoquinoline-1,3-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2O2/c1-18(2)10-5-11-19-16(20)13-8-3-6-12-7-4-9-14(15(12)13)17(19)21/h3-4,6-9H,5,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JFMVGTHZMQOEEU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
282.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
282.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O

> <PUBCHEM_CACTVS_TPSA>
40.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.136827821

> <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>
13  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
7  13  8
7  8  8
7  9  8
8  14  8
9  15  8

$$$$