ContaminantDB: Showing structure for CHEM025010: (Z)-2-Decene-4,6,8-triyn-1-ol

6365178
  -OEChem-09042103203D

19 18  0     0  0  0  0  0  0999 V2000
    5.6621    1.0992   -0.3309 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0925   -0.0067    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    0.1489    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -0.7415   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564   -0.5565   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3859    0.4306    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657   -0.4048   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    0.2461    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1949   -0.2310   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.0946    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850   -0.0789   -0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -0.9275   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -0.0162    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2142    1.0394    0.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.6345   -0.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    0.9843   -0.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8812   -0.4656    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7819    0.6335   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6526    1.2711    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  3  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  3  0  0  0  0
  9 11  3  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6365178

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
14 0.15
15 0.15
16 0.4
2 0.42
3 -0.29
4 -0.09
5 -0.06
6 0.2
8 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00611FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
1.0789

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18342459253038566684
10354089 29 17967252009930467084
12714333 28 17775565342517755362
13533116 47 17241037713725767826
13690532 89 9007060166847184446
14123238 8 18272368668180844103
14251718 22 17704068508559187943
14252887 29 14923939008315552882
15048467 5 18343019990915194473
15242439 84 13830127300004324447
17834072 33 17489581290375981839
17834076 25 18131069333288351723
187816 3 14692571022508263375
20605781 2 18413106178011021632
20645477 70 17131278948097775358
20767249 13 11025796496175961579
20767249 213 18409730668628869125
21130983 4 18410859858560035201
22896161 15 18411418458165285743
23218964 4 9367349228127328915
23402539 116 13767924637692968131
42788 4 18410573976804187643
449060 50 18260828194014615486
59345606 91 18413669110663286945
7062679 117 17988636441844573991
8209 1 18410855455833201007

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
15.3
0.81
0.65
4.49
0.04
-0.01
4.48
-0.45
-0.56
0.04
-0.12
0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.545

> <PUBCHEM_SHAPE_VOLUME>
132.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025010: (Z)-2-Decene-4,6,8-triyn-1-ol

Structure for CHEM025010: (Z)-2-Decene-4,6,8-triyn-1-ol