ContaminantDB: Showing structure for CHEM010521: 2,3-Dichlorobuta-1,3-diene

15447
  -OEChem-10091910053D

10  9  0     0  0  0  0  0  0999 V2000
    1.5543   -1.3133    0.4472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -1.3134   -0.4472 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    0.1320   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    0.1319    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    1.1815   -0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4431    1.1813    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    1.1436   -0.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9780    2.1068   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    1.1435    0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.1067    0.7870 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  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15447

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.14
10 0.15
2 -0.14
3 0.14
4 0.14
5 -0.3
6 -0.3
7 0.15
8 0.15
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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00003C5700000001

> <PUBCHEM_MMFF94_ENERGY>
10.5252

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17761779464113494518
18185500 45 18338792415813859919
20096714 4 18338249179760463632
21040471 1 18128825135714661913
23552333 60 18337667624219576467
23552423 10 18335422395547630910
24536 1 18410562990035218855
29004967 10 17972037212998445339
5943 1 13711269255211743205

> <PUBCHEM_SHAPE_MULTIPOLES>
127.22
2.33
1.69
0.77
0
0.19
0
0.27
0
0
0
0
0.01
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
219.304

> <PUBCHEM_SHAPE_VOLUME>
85.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010521: 2,3-Dichlorobuta-1,3-diene

Structure for CHEM010521: 2,3-Dichlorobuta-1,3-diene