ContaminantDB: Showing structure for CHEM043973: 1,2,3-Trichloropropene (TRCP)

7286
  -OEChem-10111915003D

9  8  0     0  0  0  0  0  0999 V2000
   -2.5348   -0.1066    0.6620 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.6741   -0.1542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.1478    0.3567 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3574   -0.5754   -0.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.0594   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102   -0.7848   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6978   -0.1725   -1.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3675   -1.6676   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1248   -1.8659   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  3  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7286

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.14
3 -0.14
4 0.43
6 -0.01
9 0.15

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00001C7600000001

> <PUBCHEM_MMFF94_ENERGY>
4.9584

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335695057251242464
139733 1 10087638216966553846
14390081 3 15698275616325770586
16714656 1 18343299249751928078
20096714 4 18126858328645735373
29004967 10 18260551116809972874
5460574 1 9151174259384782350
5943 1 12425731160764406453

> <PUBCHEM_SHAPE_MULTIPOLES>
129.09
3.47
1.28
0.8
0.19
0.7
0.03
-0.68
0.96
0.11
-0.1
-0.2
-0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
209.29

> <PUBCHEM_SHAPE_VOLUME>
90

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043973: 1,2,3-Trichloropropene (TRCP)

Structure for CHEM043973: 1,2,3-Trichloropropene (TRCP)