ContaminantDB: Showing structure for CHEM043208: 2,3-Dihydro-thieno[3,4-b][1,4]dioxin-5,7-dicarboxylic acid

728841
  -OEChem-10101914573D

21 22  0     0  0  0  0  0  0999 V2000
    0.0001    1.8842    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.6931   -0.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.6932    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4959    0.0690    0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4959    0.0689   -0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    2.2911    0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    2.2910   -0.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -0.5733   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -0.5733    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6719   -2.8386   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6718   -2.8387    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389    0.6923    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2390    0.6922   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031    1.1108    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.1107   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.8361   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -3.7327   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242   -2.8361    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -3.7328    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4236    0.3879    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.3878   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
728841

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
10 0.28
11 0.28
12 -0.05
13 -0.05
14 0.81
15 0.81
2 -0.34
20 0.5
21 0.5
3 -0.34
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 6 14 anion
3 5 7 15 anion
5 1 8 9 12 13 rings
6 2 3 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
000B1F0900000001

> <PUBCHEM_MMFF94_ENERGY>
29.7956

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.991

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337391526362422868
10967382 1 18410855438653338308
13140716 1 18409730634042303882
13380535 76 18410853261105224547
13380536 305 18195816162854765847
13897977 150 18265050228555409981
14648413 74 18048318843058360113
15490181 7 18410863169594730950
16945 1 18410570690911580581
17990270 104 17977665303888990811
193761 8 18410573985152035783
19591789 44 18410580586516672291
20510252 161 18126289876533318056
20645476 183 17896620529512495068
20645477 70 18192988211181117781
20871998 184 18194975268577629167
21524375 3 18408602569398064632
2334 1 18410856606926686314
23402539 116 17911513517416414887
23463225 33 18334571326593092952
23526114 1 18122343484456360901
23552423 10 18195245508104464341
241688 4 16753814162076357723
2748010 2 18410020918012931439
305870 269 18337671901896265717
3071541 12 18195812864330263036
528862 383 18190736440598656307
54173680 148 18121500429689582402
7364860 26 18051694347633640783
81228 2 17905039609820163288

> <PUBCHEM_SHAPE_MULTIPOLES>
277.33
4.45
3.26
0.6
0
1.79
0
-2.97
0
0
0
0
0.05
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
590.769

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043208: 2,3-Dihydro-thieno[3,4-b][1,4]dioxin-5,7-dicarboxylic acid

Structure for CHEM043208: 2,3-Dihydro-thieno[3,4-b][1,4]dioxin-5,7-dicarboxylic acid