ContaminantDB: Showing structure for CHEM004486: Methacrolein diacetate

25305
  -OEChem-10091907413D

24 23  0     0  0  0  0  0  0999 V2000
    0.4541   -0.8159   -0.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4461    0.6026   -0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -0.5732    0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1496   -1.4541    0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0964    0.3522    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    1.5632    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    1.9006   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3258    2.3075    0.9558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7383   -1.1573    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -0.3827    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1242   -2.3823   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    0.0395   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1259    0.1785    1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3602    1.0792   -1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0968    2.0913   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    2.7957   -1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217    2.0653    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    3.1758    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604   -3.2101   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -2.6645   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774   -2.1744   -1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0268    0.9483    0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289    0.2035   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270   -0.7513   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25305

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
24
11
9
18
17
20
19
10
2
8
27
7
25
3
28
29
6
4
21
5
14
16
13
12
26
22
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 0.06
12 0.06
17 0.15
18 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.7
6 -0.28
7 0.14
8 -0.3
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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_CONFORMER_ID>
000062D900000001

> <PUBCHEM_MMFF94_ENERGY>
12.3795

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195810893067024244
12932764 1 18057333983976442165
14128692 85 18335999574796093876
14648413 74 18188494687061668433
14817 1 16338098814593730392
15490181 7 17619632822541686528
16945 1 18343861130068523594
17990270 104 18410013260133871355
20201158 50 18410007715394434731
20511035 2 18047186638049732810
20645477 70 18339072792133907599
20653091 64 18261120693903278281
20711978 78 18342163492789815197
20711985 344 17832429691683607114
20871998 22 18269273465380994890
21040471 1 17690285232177056208
23552423 10 18115028627287039811
2748010 2 18196928864390365902
305870 269 18124306374736893408
528862 383 18265042712246383104
7364860 26 18343022232761418457
81228 2 17904773171713834010

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.19
2.53
1.02
4.14
0.24
0.2
-1.74
0.05
-2.11
0.23
-0.35
0.38
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.846

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004486: Methacrolein diacetate

Structure for CHEM004486: Methacrolein diacetate