ContaminantDB: Showing structure for CHEM042523: dimethyl octyndiol

6546
  -OEChem-10101914343D

30 29  0     1  0  0  0  0  0999 V2000
   -2.3535    0.9540   -1.2331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041   -0.4095    1.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    0.5126    0.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0180   -0.5137    0.1111 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8845   -0.6885    0.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.4099   -0.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371    1.6778    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718   -1.9722   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5735    0.1500    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908   -0.1462    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002   -1.8681   -0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    1.8938   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6258   -1.0376    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9338   -0.3674    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    0.1352   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.2702   -1.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9900    1.4062    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2824    2.0058    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    2.5492    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -2.6478    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145   -2.1263   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -2.2858   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911   -2.2898   -0.5284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0871   -1.5744   -1.5091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810   -2.6626   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7080    2.2666   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0156    2.0880    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3889    2.4759   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    1.7469   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -1.0422    2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 29  1  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  3  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6546

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
7
8
5
10
11
3
4
6
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.2
2 -0.68
29 0.4
3 0.48
30 0.4
4 0.48
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000199200000001

> <PUBCHEM_MMFF94_ENERGY>
13.74

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17604437296899226472
15775835 57 18113342998240823773
170605 34 18187370986399633916
19973954 147 18338802221261191376
20082192 1 18262511490202350322
20653085 51 17969781878632592197
21524375 3 17972042706694529940
23235687 12 18261391109407604308
23552423 10 18337674118004594379
25610 137 18267593592202677297
3248919 1 18341887450846266491
369184 2 17530685385877009985
58051976 378 18343304811740046246
74978 22 18266180539050527381
8030462 33 17917706864261641213
93112 12 18338520733336067710
9939556 21 18339931398185642522

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.73
1.98
1.04
0.06
0.19
0.09
0.08
-0.34
0.05
-0.14
-0.05
-0.17
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
444.848

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042523: dimethyl octyndiol

Structure for CHEM042523: dimethyl octyndiol