ContaminantDB: Showing structure for CHEM004124: Allyl chloride

7850
  -OEChem-09292109543D

9  8  0     0  0  0  0  0  0999 V2000
   -1.9309    0.4171   -0.0538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -0.6727   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730    0.0072    0.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.2484   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -0.9704   -1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672   -1.5658    0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410    0.3058    1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341    0.7394    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -0.0360   -1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7850

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 0.43
3 -0.29
4 -0.3
7 0.15
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00001EAA00000002

> <PUBCHEM_MMFF94_ENERGY>
-0.112

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18409164402807688523
16714656 1 18411986866293984261
20096714 4 18260266369078777540
21015797 1 11821004051854470010
29004967 10 12751233722572092791
5460574 1 9079118860127708297

> <PUBCHEM_SHAPE_MULTIPOLES>
84.19
2.58
0.8
0.69
0.31
0.05
0.01
-0.55
-0.21
0.12
-0.02
-0.04
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
132.847

> <PUBCHEM_SHAPE_VOLUME>
60.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004124: Allyl chloride

Structure for CHEM004124: Allyl chloride