ContaminantDB: Showing structure for CHEM009126: 1,4-Cyclohexanedimethanol

11506
  -OEChem-10091909453D

20 20  0     0  0  0  0  0  0999 V2000
   -3.4723    0.8195   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    0.3090   -0.8467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3762   -0.2948   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3804    0.0127    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    0.9805    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512    1.1342    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -1.4164   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8312   -1.2626    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497   -0.4593   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8538    0.1772    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322    1.8821    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    2.1331    0.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9655   -2.4143   -0.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4668   -2.1441    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786   -0.9435   -1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2586   -1.0508    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    1.0670    1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935   -0.6868    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    0.6724   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119    0.4138   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11506

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
1
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.68
10 0.42
11 0.15
12 0.15
13 0.15
14 0.15
19 0.4
2 -0.68
20 0.4
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00002CF200000004

> <PUBCHEM_MMFF94_ENERGY>
23.217

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17749106677611493541
11062470 55 17095241414845921909
12032990 46 18341337776695117187
12897270 3 18413669106183625332
14325111 11 18410289224566963625
14993402 34 18260830427133683532
15310529 11 16805310089816043424
16945 1 18412257354659877747
193761 8 17691404105411563336
20645476 183 17895768408033104134
21040471 1 18338791316370784515
21293036 1 18411420639275130916
23235685 24 18409161117015282297
23402655 69 18196916813667221261
23552423 10 18045496679998118506
2748010 2 18051686947447174843
29004967 10 18333732407716011131
5084963 1 18130787905619546083
528886 8 18411693288199601851

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.76
1.31
0.69
0.04
0.18
-0.03
-0.81
-0.75
0.23
0.05
-0.27
-0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.857

> <PUBCHEM_SHAPE_VOLUME>
112.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009126: 1,4-Cyclohexanedimethanol

Structure for CHEM009126: 1,4-Cyclohexanedimethanol