ContaminantDB: Showing structure for CHEM007092: 1-PENTEN-3-ONE

15394
  -OEChem-09042103543D

14 13  0     0  0  0  0  0  0999 V2000
   -0.0339   -1.3124    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2346    0.7839    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -0.0337   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098   -0.0851    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    0.6516   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -0.0043   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.4083    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    1.4340   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.6647   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    0.6257   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.6875    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.7353   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024    0.5480   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -1.0870   -0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  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
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15394

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
2
7
6
8
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
12 0.15
13 0.15
14 0.15
2 0.06
4 0.49
5 -0.14
6 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 hydrophobe
1 6 hydrophobe

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00003C2200000001

> <PUBCHEM_MMFF94_ENERGY>
4.5113

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18408605880823222125
20096714 4 18409729577564887568
21040471 1 18410574002473758112
29004967 10 18334582321530042161
5460574 1 9223232948681477824

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.34
1
0.6
0.1
0.16
0
-0.2
-0.01
0.04
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.046

> <PUBCHEM_SHAPE_VOLUME>
76.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007092: 1-PENTEN-3-ONE

Structure for CHEM007092: 1-PENTEN-3-ONE