ContaminantDB: Showing structure for CHEM005305: DEHYDROACETIC ACID

122903
  -OEChem-10091907593D

20 20  0     1  0  0  0  0  0999 V2000
   -1.4755    1.1745    0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5061   -2.3533   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483    2.3482   -0.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.0169   -1.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.0009    0.4401 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0833   -1.2847    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    1.2665    0.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248    0.0166   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -1.2478    0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1584   -0.0578    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511    0.0326    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450    0.0874   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    0.0047    1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0922   -2.1850   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.9300    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992   -0.8634    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1115    0.0430    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0106    0.6355    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542   -0.8816   -0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.6423   -0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122903

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 -0.06
11 0.06
12 0.14
14 0.15
2 -0.57
3 -0.57
4 -0.57
5 0.18
6 0.49
7 0.66
8 0.45
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0001E01700000001

> <PUBCHEM_MMFF94_ENERGY>
21.1103

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410852166004303531
12423570 1 13507273916721185329
13380536 305 18337961206746043573
15775835 57 18040719215965413748
161256 15 18126852590284727742
16945 1 18410862061814681683
193761 8 17690277114699078563
20645476 183 17677346029154780606
21040471 1 18410294670659484378
21501502 16 17979068615348256181
23235685 24 18410004438423675331
2334 1 17978229692677308353
23380061 330 18341882030650344931
23402539 116 18272354383019430022
23402655 69 18195507226970540621
23463225 33 18262231132107261762
23552423 10 17973450901357511459
23559900 14 18342182189763363668
241688 4 17905614302382976987
2748010 2 18121499326241358605
5084963 1 18059298797980232867
528886 8 18411695500081463483
53812653 166 18343013389650525169

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.3
1.84
0.79
1
0
0.1
0.14
-0.21
0
0.03
-0.48
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
460.029

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005305: DEHYDROACETIC ACID

Structure for CHEM005305: DEHYDROACETIC ACID