ContaminantDB: Showing structure for CHEM044513: Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-

10273497
  -OEChem-10101915493D

48 49  0     1  0  0  0  0  0999 V2000
    1.7144    0.6833    0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    0.6858   -0.4845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    2.6560    1.7521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252    2.5719   -1.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    3.0269    1.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    3.0206   -1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -1.5625    0.7408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -1.5672   -0.6684 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5712   -1.3453   -0.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6093   -1.3129    0.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400    0.9910    0.6944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3569    0.9849   -0.6671 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2630    2.3260    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1690    2.2948   -1.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440   -0.6366    0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0671   -0.6354   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5005   -0.8230    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.8136   -0.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3203    0.2840    0.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3482    0.2999   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -2.1056    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0786   -2.0950   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2366   -1.1739   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2710   -1.1492    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6883    0.1086   -0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7199    0.1322    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4169   -2.2811    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503   -2.2628   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3507   -0.1702   -0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3896   -0.1315    0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    0.2655    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    0.2340   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2994    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9596    1.3145   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4274   -2.9809    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -2.9753   -0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2671    1.0110   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2993    1.0394    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -3.2824    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8741   -3.2634   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526    3.5133    2.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    3.4146   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3874   -0.4922   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3389    0.4888    0.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0479    0.3493   -1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4294   -0.4480    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3616    0.5064   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1011    0.4092    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 24  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 33  1  0  0  0  0
 20 26  1  0  0  0  0
 20 34  1  0  0  0  0
 21 27  2  0  0  0  0
 21 35  1  0  0  0  0
 22 28  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10273497

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
44
82
55
43
84
56
61
5
86
67
76
60
90
66
46
85
39
89
80
75
22
64
77
27
38
70
87
34
81
45
72
2
69
71
78
28
50
6
54
35
68
91
58
93
20
7
92
4
74
79
59
33
83
37
14
36
62
25
8
53
19
94
52
24
42
47
18
48
13
73
15
63
57
26
88
3
65
30
51
12
17
41
32
29
23
16
31
21
11
40
9
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.43
10 -0.36
11 0.34
12 0.34
13 0.66
14 0.66
15 0.63
16 0.63
17 0.09
18 0.09
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 0.08
24 0.08
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 -0.65
30 0.28
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.5
42 0.5
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 5 13 anion
3 4 6 14 anion
6 17 19 21 23 25 27 rings
6 18 20 22 24 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CONFORMER_ID>
009CC2D900000001

> <PUBCHEM_MMFF94_ENERGY>
91.0493

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.023

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18413672409034730960
10299344 5 18410576184196318883
11456790 92 18059587906152962227
117089 54 17972326372184423899
12166972 35 18411701023995001113
12516196 113 18273492377311715074
12592606 108 18271803558455660687
13631057 29 18409445856895300674
13673619 4 18410853261110486309
13685833 64 18411699894049473451
14251764 30 18410569587110500630
14347332 77 18117834405205646954
14955137 171 18273215330657341383
15131766 46 15121505996598804962
15439362 3 17751931468928587412
15849732 13 18272088309922348887
15927050 60 17553756662028039204
17492 89 17973728279685034187
17980427 26 17340950566706478125
18006028 8 18131349704469016898
1813 80 18040703797085951693
18335252 98 18334295349549496142
18643901 69 18411423878145046982
20157964 124 8070034380345753600
21049683 271 18334860545317054900
21267235 1 18410858758668540747
21403212 168 11023830552653995998
22224240 67 10879993553704688507
23559900 14 18189049962504650259
2838139 119 8502366724426925538
3004659 81 18334855026574080442
335352 9 18342453743244548071
3552219 110 18341060665917187728
4325135 7 18407479960201360838
437815 12 18343581845762803043
469060 322 18114750317727788592
497634 4 18340771417249806524
5219985 9 18410570686616580800

> <PUBCHEM_SHAPE_MULTIPOLES>
558.69
20.44
3.02
1.18
0.87
1.8
0
-14.14
0.29
-0.09
-0.04
-0.06
1.2
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1190.291

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044513: Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-

Structure for CHEM044513: Butanedioic acid, 2,3-bis[(4-methoxybenzoyl)oxy]-, (2S,3S)-