ContaminantDB: Showing structure for CHEM017176: 3,3'-(1,4-Phenylene)bis-2-propenoic acid

85983
  -OEChem-10091912143D

26 26  0     0  0  0  0  0  0999 V2000
   -5.6876    1.5738   -0.4086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876    1.5740    0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7201   -0.5638    0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7204   -0.5646   -0.3838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3920   -0.4930    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -0.4917   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    0.7153    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    0.7159   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955   -1.7007    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.7002   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.4923    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -0.4917   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6471    0.5442   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    0.5449    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1122    0.4149   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122    0.4148    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1954    1.6790    0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    1.6799   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.6523    0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224   -2.6515   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -1.4196    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.4195   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2694    1.4853   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    1.4864    0.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6657    1.5408   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6658    1.5406    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  3  0  0  0
 11 21  1  0  0  0  0
 12 14  2  3  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85983

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.65
10 -0.15
11 -0.18
12 -0.18
13 -0.14
14 -0.14
15 0.71
16 0.71
17 0.15
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
26 0.5
3 -0.57
4 -0.57
5 0.03
6 0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 15 anion
3 2 4 16 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00014FDF00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4194

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.633

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18342175617677475394
10354089 29 17603867810417056792
11401426 45 18413107268663728463
117890 112 18408322176864207140
13533116 47 17917430883418877934
13740256 8 9943513125139302997
14123238 8 17313103055515327815
14251718 22 18059856186109098991
14350574 20 10952044559341684771
15048467 5 18410854364911871584
17834072 33 17561360707692566101
17834072 8 18343028783420001486
17834076 25 18411136939410395764
187816 3 17203612592141197275
200 152 16630809902201617155
20281389 69 18333167262755096689
20645477 70 17774448174775837438
21150785 3 17632567263357965069
22224240 67 18187648016370101563
23035841 295 11167945762078328269
23402539 116 18272365395078213287
23402655 69 18201152157952488893
23559900 14 18272652381468505738
2916195 48 18411133662498314961
293599 30 18410855460133443055
34934 24 18410851066382360458
3545911 37 18411140233645316374
366044 4 18410856568245990219
4072396 5 18336254661757722418
42788 4 18410856563934776357
4340502 62 16805605858465216274
4463277 17 18410575084663332260
474229 33 18410856551297891783
5104073 3 18115594730115553427
59682541 35 18335429019315467451
59755656 215 18337397037402075998
59755656 520 18113334223644419154

> <PUBCHEM_SHAPE_MULTIPOLES>
305.8
13.64
1.45
0.63
0
0.19
0
-5.32
-0.01
0
0
0
0
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.282

> <PUBCHEM_SHAPE_VOLUME>
172.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017176: 3,3'-(1,4-Phenylene)bis-2-propenoic acid

Structure for CHEM017176: 3,3'-(1,4-Phenylene)bis-2-propenoic acid