ContaminantDB: Showing structure for CHEM005469: 2,4-DIMETHYL-5-VINYLTHIAZOLE

5362563
  -OEChem-09042108183D

18 18  0     0  0  0  0  0  0999 V2000
   -0.7392    1.5152   -0.0538 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -1.0344    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -0.8372   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243    0.4762   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    0.1359    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761   -2.0333   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215    0.3264    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    1.0177   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0445    0.4334    0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907   -2.9264   -0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -1.9535   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -2.2024    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.8960    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.8549   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7326   -0.6408    0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399    1.9984   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9969    0.9442    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -0.5154    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 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  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5362563

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.08
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.05
4 -0.01
5 0.2
6 0.18
7 0.18
8 -0.11
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0051D38300000002

> <PUBCHEM_MMFF94_ENERGY>
12.6188

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333450962640781333
12423570 1 14022987544779645582
13380535 76 18409445899296594219
14325111 11 18410856606990139232
161256 15 18266184924264884302
16945 1 18410014329464482085
193761 8 17906171750341165820
20871998 184 17839750596889703990
21040471 1 18338801246429955940
23235685 24 18409162229417314060
23402655 69 18268412561611232933
23552423 10 18190748535252954991
2748010 2 18122063379627082053
29004967 10 18260276243498709033
369184 2 17988358281986263056
5084963 1 18201723967943601720
528862 383 18262510403713099450
528886 8 18411414042099862720

> <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.94
1.72
0.63
0.63
0.58
0
-0.83
0.35
-0.49
-0.06
-0.03
-0.03
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
360.612

> <PUBCHEM_SHAPE_VOLUME>
113.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005469: 2,4-DIMETHYL-5-VINYLTHIAZOLE

Structure for CHEM005469: 2,4-DIMETHYL-5-VINYLTHIAZOLE