ContaminantDB: Showing structure for CHEM064231: 1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione

70660
  -OEChem-09222606553D

25 26  0     0  0  0  0  0  0999 V2000
   -2.2721   -2.2812   -0.4606 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198    2.2582    0.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5388    1.0712   -0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7749   -0.0056    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426    0.0105   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -1.1209    0.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    1.1580   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    0.0429   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588   -1.1231   -0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    1.0941    0.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7643   -1.1047    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7350    1.1743   -0.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587   -0.6844   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    0.6241    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.0600   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6861   -1.1734    0.4147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -2.0210    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1812    2.0465   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   -2.0041    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    2.0779   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8105   -1.3334   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379    1.2539    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613   -2.0157   -0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4641   -1.4160    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7573   -0.9610    0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70660

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 -0.14
15 0.42
16 0.06
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 -0.57
4 -0.24
5 0.12
6 -0.15
7 -0.15
8 0.09
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001140400000001

> <PUBCHEM_MMFF94_ENERGY>
46.6395

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408598171531317442
10616163 171 18412828014143607046
11132069 177 18408878534279959160
11401426 45 18334852835934706162
11806522 49 18335700593427221974
12236239 1 18334576841536705777
12251169 10 18410292493010702077
12500047 106 18271518702558394489
13167823 11 18408321073432236570
13221675 6 18408886239229845955
13760787 5 17603587422225347230
14144814 61 18409730629905559329
14965852 173 18340484559987827951
15196674 1 18408603660319751298
15375462 189 18186796955029617194
15442244 35 18265613178471778178
15536298 74 18411699881333071154
15669948 3 18342729737152113207
16945 1 18412825789639898817
17804303 29 18343302578114251000
17862501 102 18408317779065336762
1813 80 17386294173486400958
18186145 218 16732982042183462514
18522853 276 18410293618392587809
19026448 4 17418094317377372340
19422 9 18408323281050311590
200 152 18411411839398811975
20281475 54 18335696140073741102
20510252 161 18059017172843353377
21267235 1 18408893927142366483
23402539 116 18201711847978402917
23402655 69 18335136483816910620
23463225 33 18334294249657586110
23557571 272 17560533836288900728
23559900 14 18272929440965849624
3312278 4 18409449219559235875
4214541 1 18411699850978292640
474 4 17604436339712811796
4990 188 18200884998091252542
5104073 3 18410012147626260936
573450 72 18410566263021929298
633830 44 16950285092101380884
69090 78 18272086106298073255
77779 3 18411420605126427946
8809292 202 18260832656448894771
9709674 26 18342745112903151966
9981440 41 17325490402723143984

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
8.58
1.81
0.68
4.32
0.03
-0.01
0.41
-0.18
-0.74
0.02
0.02
0
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.946

> <PUBCHEM_SHAPE_VOLUME>
165.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064231: 1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione

Structure for CHEM064231: 1-(4-Acetylphenyl)-1H-pyrrole-2,5-dione