Showing structure for FDB019852 ((R)-3-Methylthiohexanol)

6951716
  -OEChem-12282200393D

25 24  0     1  0  0  0  0  0999 V2000
    0.0428   -1.5316    0.8427 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    0.7432   -0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179    0.2621    0.4713 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2793    0.6608   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839    0.6898   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    0.2879    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.3201    0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7958    0.7026   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596   -2.1349   -0.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201    0.7659    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2656    1.7531   -0.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    0.2666   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    0.3071   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620    1.7815   -0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.7765    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589   -0.7910    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6993   -0.7569    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    0.8063    1.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231    0.4374    0.1254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934    0.1989   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    1.7837   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8336   -1.8395   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635   -3.2290   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9610   -1.8330   -1.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.7086   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6951716

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
38
21
40
35
42
39
8
30
18
22
31
16
29
26
33
25
19
34
43
7
11
3
32
20
24
12
36
41
4
14
27
15
23
37
1
6
10
17
5
28
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
2 -0.68
25 0.4
3 0.23
7 0.28
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 2 donor
1 8 hydrophobe
1 9 hydrophobe
3 1 3 5 hydrophobe
5 1 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
006A132400000009

> <PUBCHEM_MMFF94_ENERGY>
11.0136

> <PUBCHEM_FEATURE_SELFOVERLAP>
34.282

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040716943890920605
11062470 55 14923943440400366861
12138202 97 18200601413821531798
12932764 1 16701157704878550449
14325111 11 18334012795807675785
15775835 57 18408038519954172997
170605 34 18335701603039909691
18342897 55 18340753897677110749
19021347 11 18339922619330784551
23235685 24 18408881836788134329
23552423 10 17982170011776029755
23552449 11 18046339730765764155
366044 4 18412825798045347034
528862 383 18263916653257276771
81539 233 18187362086763309431

> <PUBCHEM_SHAPE_MULTIPOLES>
183.2
5.18
1.67
0.9
0.92
1.28
0.02
-2.84
-0.55
-0.27
-0.27
0
0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.297

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI