ContaminantDB: Showing structure for CHEM005913: HEPTANE-1-THIOL

15422
  -OEChem-09042104293D

24 23  0     0  0  0  0  0  0999 V2000
   -4.6537    0.3707    0.0390 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6553    0.4547   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -0.4559   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -0.3617   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9005    0.3116    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    0.5462   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.6052    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663   -0.2603    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6331    1.0838   -0.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247    1.1259    0.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597   -1.0993   -0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5214   -1.1197    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.0195   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -1.0057    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    0.9381    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    0.9894   -0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1338    1.2163    0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907    1.1760   -0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.2272   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097   -1.2681    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583   -0.9201   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -0.8759    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    0.4086    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    1.0051   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15422

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
73
58
24
71
39
25
27
3
64
52
8
47
12
28
57
48
37
9
22
5
30
70
62
41
59
14
50
32
33
19
56
2
45
51
67
44
15
74
26
55
31
53
43
21
36
6
66
38
42
65
72
69
17
75
16
34
11
40
63
54
61
4
68
29
46
23
18
10
49
35
7
60
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
24 0.18
7 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00003C3E00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.6538

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18342739624071473729
12932764 1 15358246203733304325
14123238 8 8430313541283110433
14325111 11 18410856572556456919
17834076 25 17967534571000932727
18342897 14 18412545409600520785
190213 19 16128660764184556262
20645477 70 18130508513718441743
20719005 15 18410855460128161794
22485316 2 18272929431669104590
23402539 116 17346874538209692253
42788 4 18411136939431572704

> <PUBCHEM_SHAPE_MULTIPOLES>
168.49
9.62
0.81
0.63
0.73
0
0
0.38
-0.25
0.09
0
0.05
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.524

> <PUBCHEM_SHAPE_VOLUME>
115

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005913: HEPTANE-1-THIOL

Structure for CHEM005913: HEPTANE-1-THIOL