ContaminantDB: Showing structure for CHEM005416: 2,5-DIMETHYL-3-FURANTHIOL ACETATE

108764
  -OEChem-09042104243D

21 21  0     0  0  0  0  0  0999 V2000
    1.4179   -0.8619    1.0536 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832    0.9144   -0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0684   -0.3012   -1.4422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5793    0.9197    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1580   -0.3553    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -0.3782   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2749   -1.1982    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785    2.2358    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6977   -0.6277   -0.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.3513   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651    0.0039    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -2.2703    0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7358    2.3388    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    2.3710   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    3.0463    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3768   -0.0768    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -0.3083   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.6917   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    0.3150   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623   -0.8649    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536    0.8341    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108764

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.2
10 0.65
11 0.06
12 0.15
2 -0.28
3 -0.57
4 -0.04
5 0.05
6 -0.04
7 -0.15
8 0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 2 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0001A8DC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.196

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18262504928077995253
12897270 3 18412548686924246634
14128692 85 18271522117199683123
14911166 2 18336254717787430503
14993402 34 18341886411886427511
15775835 57 17968099655706262932
16945 1 17822302279058554427
20201158 50 18342177782293630270
20344682 1 17775001306359588460
20653085 51 15140689097793952535
20711985 344 18127138480482479088
21293036 1 18335416885252231103
22802520 49 17771078093999789886
228727 97 18260554394059826440
23402539 116 18342165653416730334
23552423 10 18044653337494677689
23557571 272 18202286870794775024
2748010 2 17901661897679113051
369184 2 18335423435040330410
7364860 26 17842832497775313753

> <PUBCHEM_SHAPE_MULTIPOLES>
218.49
5.31
1.51
0.94
0.82
0.94
-0.11
-1.25
-1.15
-0.25
0.25
0.42
-0.15
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.144

> <PUBCHEM_SHAPE_VOLUME>
133.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005416: 2,5-DIMETHYL-3-FURANTHIOL ACETATE

Structure for CHEM005416: 2,5-DIMETHYL-3-FURANTHIOL ACETATE