ContaminantDB: Showing structure for CHEM064855: 2,5-Xylylacetic acid

83615
  -OEChem-09222619573D

24 24  0     0  0  0  0  0  0999 V2000
    3.6958   -0.8063   -0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.6034    1.3933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0968    0.0603   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.3352   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -1.0097   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5004   -0.1830   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128   -0.8049   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405    1.5400    0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345    0.4701    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    2.4962   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -1.9487    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4400   -0.5459    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4699   -2.0058   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9089    0.6818   -1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.0149   -1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856    2.5270    0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.6422    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    2.2857    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791    2.7469   -1.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1631    3.3904    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529   -2.6711   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027   -2.4585    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0998   -1.6097   -0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.0406    0.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.14
12 0.66
13 0.15
16 0.15
17 0.15
2 -0.57
24 0.5
3 -0.14
4 -0.14
5 -0.15
6 0.2
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 12 anion
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001469F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.8865

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272083894268336515
13024252 1 15864363384873577197
14128692 85 18261397783713007380
15375462 189 18113623378043000826
16945 1 18340779139242133109
20645477 70 18049435148325359295
20653085 51 10663817541722666106
20653091 64 18263930014889764193
20871998 184 18202283584812523639
21501502 16 18268439099691616021
21501925 9 18198054975114635283
21650355 55 18337658729373779640
23402539 116 18199457780374675005
23552423 10 18118410780825512653
2748010 2 18340485694228595837
369184 2 18188206498697568204
528862 383 18049998101955900093
54338 74 18409159991944990233
7364860 26 18126568061628584496
75552 356 18340488876350702689
77492 1 17822304444028078926
81539 233 17613430464707159133

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.55
2.09
0.86
1.35
1.03
0.11
-2.65
0.5
-0.61
0
0.34
-0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.835

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064855: 2,5-Xylylacetic acid

Structure for CHEM064855: 2,5-Xylylacetic acid