ContaminantDB: Showing structure for CHEM013182: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester

94866
  -OEChem-10091912223D

28 28  0     1  0  0  0  0  0999 V2000
   -1.3013    2.1463   -1.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014    2.1467    1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -1.1076    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -1.1075   -0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3530   -1.2683   -1.1629 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.2682    1.1632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    0.8326    0.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4632    0.8327   -0.0101 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7381    1.0778    1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379    1.0770   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200    1.4457   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    1.4460    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7349   -0.6285   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -0.6284    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7908   -2.4982    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909   -2.4981   -0.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    1.3199    0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    1.3200   -0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869    0.2296    2.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.9290   -1.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    1.9303    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    0.2283   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650   -2.7528    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8795   -3.1038    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4060   -2.7001   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -2.7528   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797   -3.1038   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064   -2.6998    0.0878 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 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94866

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.06
11 0.45
12 0.45
13 0.66
14 0.66
15 0.28
16 0.28
2 -0.57
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.12
8 0.12
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 5 acceptor
1 6 acceptor
1 7 anion
1 8 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15

> <PUBCHEM_CONFORMER_ID>
000172920000000A

> <PUBCHEM_MMFF94_ENERGY>
29.4274

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
11067466 332 17833561471474602491
11680611 10 17342141174816455939
12326174 3 16882442136449277757
12423570 1 11541083625724849493
13024252 1 14421276337901473452
14817 1 15537844045045114153
15001771 113 18337975427113598830
16945 1 17984982853997525057
20379382 53 18059009621873907416
20645476 183 17246399885383641046
20645477 70 17176874901097134363
20711983 138 17914333468357034122
21061003 4 17988916799696751162
21922407 69 17273116123868127871
23419403 2 18271229573760110189
23526113 38 17694464136571771148
2748010 2 18261945362358557223
298252 57 16738050567043288692
3060560 45 17178284483155307183
44249140 249 18338784740712778084
53812654 72 18124054337618919352
81228 2 18042664213876427949

> <PUBCHEM_SHAPE_MULTIPOLES>
294.06
3.5
2.8
1.71
0
0.94
0
3.23
0
0
0
0
-1.02
1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.847

> <PUBCHEM_SHAPE_VOLUME>
167.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013182: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester

Structure for CHEM013182: 1,4-Cyclohexanedicarboxylic acid, 2,5-dioxo-, 1,4-dimethyl ester