ContaminantDB: Showing structure for CHEM046155: 2,3-dichloroprop-1-ene

6565
  -OEChem-10171907053D

9  8  0     0  0  0  0  0  0999 V2000
   -2.0994    0.1090   -0.4156 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8741    1.5641    0.0416 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.5320    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415   -0.1354    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4802   -1.0057   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -0.1440    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9163   -1.6194    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -0.6764   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3003   -2.0752   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6565

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.14
3 0.43
5 -0.3
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000019A500000001

> <PUBCHEM_MMFF94_ENERGY>
2.1838

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8285899268854249646
16714656 1 17621050763007845164
20096714 4 18265331892246801089
21040471 1 17907015428084092880
24536 1 18341328980807505195
29004967 10 18341333296991395554
5943 1 17272045040618373826

> <PUBCHEM_SHAPE_MULTIPOLES>
106.64
2.32
1.4
0.76
1.19
0.5
-0.02
-0.12
0.41
-0.72
0.02
0.1
-0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
171.886

> <PUBCHEM_SHAPE_VOLUME>
75.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046155: 2,3-dichloroprop-1-ene

Structure for CHEM046155: 2,3-dichloroprop-1-ene