Showing structure for FDB007866 (cis-3,5-Diethyl-1,2,4-trithiolane)

6431294
  -OEChem-10012103013D

21 21  0     1  0  0  0  0  0999 V2000
   -0.0601    1.4170   -0.7592 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -1.3518   -0.9049 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6648   -1.3947    0.1582 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4622    0.3962   -0.6239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3588    0.1378   -0.5124 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1191    0.6148    0.7353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306    0.6769    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4102   -0.1720    0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552   -0.3241    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7249   -1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976   -0.0787   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    0.3531    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    1.6794    0.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623    1.5926    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.9487    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389   -1.2486    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    0.0090    0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9433    0.1384    1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349   -0.6935   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.1790    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3898    0.1600    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431294

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
14
15
10
2
3
9
7
5
6
4
8
12
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.23
3 -0.23
4 0.46
5 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 8 hydrophobe
1 9 hydrophobe
5 1 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062223E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.3967

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407758148768298180
10857977 72 18261402134926230807
12251169 10 18410287055888190568
12897270 3 9367347037235117512
12932764 1 17417541228500259253
14128692 85 14490480776442689792
14390081 3 17131835356604611377
15775835 57 15338833187989654016
16945 1 18343019995046462757
170605 34 16343704343698848800
17834069 15 18336255752558037674
20653085 51 15122938646953294400
20711978 78 17630606708838184038
21040471 1 18340497736878868623
230 275 17989212529232235840
23235685 24 18413671326713508884
23380061 330 18335701663206537399
2748010 2 18121219775114636957
5084963 1 18268167386879845405

> <PUBCHEM_SHAPE_MULTIPOLES>
196.76
4.89
1.48
1.08
0.99
0.2
-0.04
0.01
2.22
-0.03
-0.3
-0.34
0
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.296

> <PUBCHEM_SHAPE_VOLUME>
132.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI