ContaminantDB: Showing structure for CHEM005145: CIS-3-HEXEN-1-OL

5281167
  -OEChem-09042102333D

19 18  0     0  0  0  0  0  0999 V2000
    2.2217   -1.0520    0.3429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    0.5874   -0.7451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -0.7518    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    0.9542    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    0.3574    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551    0.1144   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.2096   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8755    1.4805   -1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127   -0.1758   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891   -1.4217   -0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -1.3810    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307    1.7609    1.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.7018    1.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -0.1296   -1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    0.8850    0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2393   -1.0360   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2401    0.3975   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.4094   -0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -1.3233    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281167

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
24
11
19
12
15
22
2
18
13
3
21
10
20
28
8
25
23
9
16
5
14
7
17
4
27
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
12 0.15
13 0.15
19 0.4
2 0.14
3 0.14
4 -0.29
5 -0.29
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0050958F00000001

> <PUBCHEM_MMFF94_ENERGY>
1.2945

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15626218022329832435
11062470 55 17988922279832524765
14390081 3 14418128552043385573
15310529 11 17968664933473858535
20096714 4 13407064955299502637
20211469 26 15051730863470717645
20651381 22 16056590006303987792
20653085 51 16515689914040388957
21040471 1 13407067145632648849
23552449 11 17274249673201460697
29004967 10 17822584892338884992
5084963 1 10665500902509224241

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.67
1.03
0.99
0.21
0.19
0.01
-1.3
0.14
0.12
-0.08
-0.11
-0.09
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
243.754

> <PUBCHEM_SHAPE_VOLUME>
90.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005145: CIS-3-HEXEN-1-OL

Structure for CHEM005145: CIS-3-HEXEN-1-OL