ContaminantDB: Showing structure for CHEM002488: 2-Pentene

5326161
  -OEChem-10091904563D

15 14  0     0  0  0  0  0  0999 V2000
    1.3544    0.5823    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    0.4085   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.6673   -0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0553   -0.0724    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -0.2511   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3393    0.8172    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.4403   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2175    0.6778   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -0.5117    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   -0.9143   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701   -1.5303    0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776   -0.3523    1.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -1.3025   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.0546   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1425    0.3452    0.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326161

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
12 0.15
2 -0.29
4 -0.29
5 0.14
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051455100000002

> <PUBCHEM_MMFF94_ENERGY>
-2.0652

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10303809878236311076
16714656 1 15936408931512318175
20096714 4 9151167649635673218
23552449 11 18339067263861612016
29004967 10 18334859432783017848
5460574 1 9295293836917000361

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.36
0.82
0.68
0.56
0.01
0
0.74
-0.07
-0.25
-0.01
0.03
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
174.079

> <PUBCHEM_SHAPE_VOLUME>
70.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002488: 2-Pentene

Structure for CHEM002488: 2-Pentene