ContaminantDB: Showing structure for CHEM007766: 2,4,6-TRITHIAHEPTANE

399848
  -OEChem-09042104433D

17 16  0     0  0  0  0  0  0999 V2000
   -0.0001    0.9293    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691    0.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9692    0.6154   -0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760   -0.2553    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.2553   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.8247   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0629   -0.8248    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.8801    0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.8821   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.8809   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.8814    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -0.4872   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8938   -1.4309   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950   -1.4309    0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8943   -1.4314   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.4875    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.4306    0.8943 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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
399848

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.46
3 -0.46
4 0.46
5 0.46
6 0.23
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 6 hydrophobe
1 7 hydrophobe
5 1 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
000619E800000001

> <PUBCHEM_MMFF94_ENERGY>
9.2398

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9151168753436941580
14325111 11 18410573989451836097
177051 138 18411982451320720486
190213 19 18410853261105042656
20211469 26 18410575076099602593
20719005 15 18410856563940057603
21293036 1 17385723612148959824
22485316 2 18410851066376689447
5460574 1 9295291642478998849

> <PUBCHEM_SHAPE_MULTIPOLES>
155.61
8.29
1.1
0.65
0
0.04
0
-2.41
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.768

> <PUBCHEM_SHAPE_VOLUME>
116.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007766: 2,4,6-TRITHIAHEPTANE

Structure for CHEM007766: 2,4,6-TRITHIAHEPTANE