ContaminantDB: Showing structure for CHEM004313: Methacryloyl chloride

13528
  -OEChem-09292116073D

11 10  0     0  0  0  0  0  0999 V2000
    2.0214    0.8554    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.5028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7348    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8160   -0.8205    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6866   -0.2836   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    1.5305   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7368   -1.4544   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -0.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7369   -1.4542    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    1.8696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688    2.3092   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13528

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.21
10 0.15
11 0.15
2 -0.57
3 -0.12
4 0.14
5 0.76
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
000034D800000001

> <PUBCHEM_MMFF94_ENERGY>
8.527

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295020063117338275
16714656 1 18195531621477049660
20096714 4 18122628258026074448
21040471 1 18122626050349691204
24536 1 18267006272261901072
29004967 10 18262245541875384251

> <PUBCHEM_SHAPE_MULTIPOLES>
119.48
2.4
1.55
0.61
0.52
0.1
0
0.12
0
-0.13
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.618

> <PUBCHEM_SHAPE_VOLUME>
77.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004313: Methacryloyl chloride

Structure for CHEM004313: Methacryloyl chloride