ContaminantDB: Showing structure for CHEM015196: 1H-Benz[de]isoquinoline-1,3(2H)-dione

66491
  -OEChem-03262300433D

22 24  0     0  0  0  0  0  0999 V2000
    2.4127    2.3052   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -2.3047   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064    0.0003    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3120    1.2308    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123   -1.2307    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912    1.2476    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3898    2.4408   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3892   -2.4408    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4740    1.2218   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -1.2223    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7815    2.4321   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810   -2.4325    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1285    3.3956   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -3.3956    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619    1.2419   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5616   -1.2428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    0.0005    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    3.3696   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -3.3702    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66491

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
3 -0.49
5 0.09
6 0.09
8 0.54
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
6 3 4 5 6 8 9 rings
6 4 5 7 10 12 14 rings
6 4 6 7 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000103BB00000001

> <PUBCHEM_MMFF94_ENERGY>
44.766

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410856559829810565
12423570 1 8749638299700352033
13140716 1 18410576141546794075
14614273 12 18117263959927217101
14790565 3 17620496614113047372
16945 1 18410856564013878150
193761 8 18410575089042442244
20511035 2 18129366142774899142
20588541 1 18048034365804472855
21501502 16 18411138038911467524
2334 1 18410855494735820007
23402539 116 17623284283894484036
23419403 2 16321097250649651329
23463225 33 18047463702163660568
23559900 14 18199197188093414758
2748010 2 18410293609923745197
2897 32 18192713568684926725
43471831 8 18192144013620281050
528886 8 17690273811827030017
589210 1 18411419509714543168
66348 1 18410575080415590917

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
3.51
3.45
0.6
0.7
0
0
0
0
-0.23
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.314

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015196: 1H-Benz[de]isoquinoline-1,3(2H)-dione

Structure for CHEM015196: 1H-Benz[de]isoquinoline-1,3(2H)-dione