ContaminantDB: Showing structure for CHEM027228: 1-(2-Thienyl)-1-butanone

79248
  -OEChem-09042105003D

20 20  0     0  0  0  0  0  0999 V2000
    2.0742    1.2420    0.0037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7708    1.7578    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -0.4801   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    0.1708   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5464    0.5495    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -0.8710    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8675    0.0710    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799   -1.2013   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.2487   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634    0.0100    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -1.1028    0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514   -1.1141   -0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1608    0.7928   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1586    0.8368    0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -1.5328   -0.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1359   -0.3837    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -1.4847    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6473   -2.0790   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -2.1596   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.2650    0.0035 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  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  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
M  END
> <PUBCHEM_COMPOUND_CID>
79248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
8
22
21
7
11
25
17
9
18
5
24
16
23
26
12
15
13
10
14
6
20
19
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.08
10 -0.11
18 0.15
19 0.15
2 -0.57
20 0.15
3 0.06
5 0.59
7 -0.05
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001359000000001

> <PUBCHEM_MMFF94_ENERGY>
10.7136

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343304790333638351
11062470 55 17022902362910893271
12032990 46 18409735062364783571
12897270 3 18408886222097274212
12932764 1 17418082226670063125
14251717 144 18411696629763422223
14252887 29 18201732759731334431
14325111 11 18410573981062296613
18186145 218 17603581915918933639
20201158 50 18333452044988435811
20645477 70 18411132516169613815
20871998 22 18200320909301799014
21501925 9 18410283714155610506
22485316 2 18410288125540846863
23402655 69 18410851053945449069
23552423 10 18261114019545049576
25610 137 18410014355281914509
581208 293 18411414055085010778

> <PUBCHEM_SHAPE_MULTIPOLES>
203.78
6.22
1.46
0.62
4.83
0.22
0
-1.62
-0.01
-0.49
0
-0.03
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.599

> <PUBCHEM_SHAPE_VOLUME>
123.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM027228: 1-(2-Thienyl)-1-butanone

Structure for CHEM027228: 1-(2-Thienyl)-1-butanone