Bovine Metabolome Database: Showing structure for BMDB0006095 (3-Methylsulfinylpropyl isothiocyanate)

10455
  -OEChem-09032121123D

18 17  0     1  0  0  0  0  0999 V2000
    2.8112    0.1865   -0.1775 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4619   -0.6683    0.1893 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9481    0.5814    1.2597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -0.0306    0.3781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.0997   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0523   -0.1826   -0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    0.8338   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723   -1.5252   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -0.2947    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    1.7841   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.6153    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7240   -0.8756    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -0.6803   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7882    1.7948   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    0.3668   -1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.1550    0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -1.5566   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -1.8856   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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
  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
M  END
> <PUBCHEM_COMPOUND_CID>
10455

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
64
54
58
86
94
76
110
16
102
96
70
103
109
20
63
43
3
62
59
25
23
47
9
77
71
67
17
112
11
68
34
106
26
107
82
19
61
84
60
27
97
33
78
90
74
39
1
65
2
83
46
87
21
30
85
22
80
89
111
75
36
72
45
41
48
52
42
69
88
28
13
101
108
81
104
105
31
66
32
73
56
79
98
5
8
18
49
29
24
50
10
14
99
12
53
40
44
15
95
92
57
37
7
51
6
35
91
55
100
93
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.11
2 -0.27
3 -0.5
4 -0.55
6 0.19
7 0.25
8 0.19
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000028D700000004

> <PUBCHEM_MMFF94_ENERGY>
3.8629

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18335696144004815516
11062470 55 16443065023357344157
12932764 1 17775558732879864460
14252887 29 18334581264846657768
14390081 3 10807932652325424524
170605 34 10951777356520381853
177051 138 18335422352640090950
20211469 26 18413109442117620839
20281407 28 18260834799637146429
20606313 2 10737290155828579966
20645477 70 17895760720020278759
20653085 51 8574710221631642893
20671657 53 17022618680310644765
21119208 17 13623526865916165203
21293036 1 11386370356821906421
22485316 2 18411136952669961071
23402655 69 11746934295734999907
581208 293 18408884066002793998

> <PUBCHEM_SHAPE_MULTIPOLES>
182.06
7.87
1.2
0.88
4.32
0.16
0.15
3.2
0.93
-0.57
-0.17
-0.43
-0.09
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.008

> <PUBCHEM_SHAPE_VOLUME>
122.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0006095 (3-Methylsulfinylpropyl isothiocyanate)

Structure for BMDB0006095 (3-Methylsulfinylpropyl isothiocyanate)