ContaminantDB: Showing structure for CHEM013055: Butanedioic acid, 2-methylene-, 1,4-dimethyl ester

69240
  -OEChem-10091910313D

21 20  0     0  0  0  0  0  0999 V2000
   -2.7006   -0.3468   -0.5711 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285   -1.2112   -0.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4428    0.2015    1.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.3632    0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668    0.5365   -0.9699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    1.0088   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.1299    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.0490    0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9187    2.3011   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7608   -0.7927    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.2392   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054    1.3461   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -0.3022   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    3.0512   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    2.6554    0.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795   -1.1459   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251    0.0348    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -1.6215    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.2993    1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3175   -2.0498   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -3.1918   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
69240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
72
85
49
73
69
17
79
89
77
25
18
54
16
29
63
88
47
70
30
71
52
80
67
86
42
68
44
66
46
19
82
65
74
35
5
60
38
3
23
84
51
64
13
2
50
81
48
4
59
87
15
34
75
11
7
36
12
57
8
21
55
76
31
41
58
53
27
56
83
32
22
26
62
39
33
20
6
43
61
9
78
28
40
24
10
37
45
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 0.28
14 0.15
15 0.15
2 -0.43
3 -0.57
4 -0.57
5 0.2
6 -0.12
7 0.66
8 0.71
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00010E7800000001

> <PUBCHEM_MMFF94_ENERGY>
17.5024

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410288155447375392
12932764 1 17917711335786898037
14251717 144 18409725205457199823
14390081 3 10231755583007683599
15207287 21 17895462726230082986
16945 1 18339640143594883173
20201158 50 18187363246372752931
20645477 70 18261948661215317431
20711978 78 18336817684377376293
20711985 344 17315915455872293036
20871998 22 18198346160943986590
2748010 2 18195514914117520124
29004967 10 18408882923647020720

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.75
1.95
0.87
3.51
0.05
0.05
2.35
0.57
-1.67
-0.07
0.22
-0.07
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.031

> <PUBCHEM_SHAPE_VOLUME>
124.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013055: Butanedioic acid, 2-methylene-, 1,4-dimethyl ester

Structure for CHEM013055: Butanedioic acid, 2-methylene-, 1,4-dimethyl ester