ContaminantDB: Showing structure for CHEM023387: 2-Ethyl-5-methylthiophene

520990
  -OEChem-09042102203D

18 18  0     0  0  0  0  0  0999 V2000
   -0.3201    1.1929   -0.2651 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.1131   -0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203    0.1519   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.1434    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -1.3210   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2358   -1.1723    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104    0.4145    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    0.7037    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651   -0.7107   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3485    1.0039   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -2.2682   -0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -1.9928    0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309    1.2976    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.5845    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -0.4386    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0377    1.4140    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    1.2202   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268   -0.0861    0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520990

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.08
11 0.15
12 0.15
2 -0.14
3 0.18
4 -0.14
5 -0.15
6 -0.15
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0007F31E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.907

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18336829791879426113
12897270 3 10303818678671773480
14325111 11 18412546504727283021
14390081 3 18131633361400026697
15310529 11 16008750229541124100
16714656 1 18408326591984826188
20645464 45 18130786789318380600
20653085 51 15984563121118767641
21040471 1 18409456864258098895
23235685 24 18410292493021414045
23402655 69 18194104237232895757
23552423 10 17680996510753530212
2748010 2 17974573494207945853
29004967 10 14418129638738702564
369184 2 18336537300517316402
5084963 1 18264499390245960332

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
4.04
1.3
0.76
0.74
0.2
-0.02
-1.07
-0.77
-0.35
0.02
0.27
-0.05
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
322.964

> <PUBCHEM_SHAPE_VOLUME>
105.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023387: 2-Ethyl-5-methylthiophene

Structure for CHEM023387: 2-Ethyl-5-methylthiophene