ContaminantDB: Showing structure for CHEM031138: xi-Tetrahydro-3-propyl-2H-pyran-2-one

90840
  -OEChem-09042108343D

24 24  0     1  0  0  0  0  0999 V2000
    2.2225   -0.6133    0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -2.2263   -0.2716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.0006    0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2063    1.2674   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.4938   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6460    1.7324   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    0.7264    0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9352   -1.0582   -0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577    0.5830    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9619    0.0818   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    0.2021    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    2.0993   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382    1.0930   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.3865    0.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5791   -0.8032   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    1.8749   -1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757    2.7076    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    0.9329    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491    0.7739    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    1.4661   -0.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4997    0.9019    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0619   -0.2086   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2087   -0.7853    0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6967    0.8663    0.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90840

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.28
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 1 3 4 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000162D800000001

> <PUBCHEM_MMFF94_ENERGY>
12.9519

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411699910854549446
10219947 1 18408040714687807537
13380535 76 18336545014394981939
14251717 144 18411412925899002231
14325111 11 18338236076168489553
15775835 57 18130789013927102929
161256 15 18265897956098900516
16945 1 18410013208467383825
20201158 50 18334013861349812419
20645477 70 18339919313002610439
20871998 22 17981609264714044118
21040471 1 18195249047110056456
23235685 24 18337386136152287352
23402655 69 18412536597018719653
2748010 2 18265342891599900502
29004967 10 18261960652141099899
528886 8 18410569625823033832

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.63
1.72
0.68
4.68
0.45
0.01
-0.9
0.36
-0.98
-0.25
-0.05
-0.07
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
377.428

> <PUBCHEM_SHAPE_VOLUME>
116.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM031138: xi-Tetrahydro-3-propyl-2H-pyran-2-one

Structure for CHEM031138: xi-Tetrahydro-3-propyl-2H-pyran-2-one