ContaminantDB: Showing structure for CHEM010242: 3-Pentanone, 1,2,4-trichloro-2-methyl-

86254
  -OEChem-10101915293D

19 18  0     1  0  0  0  0  0999 V2000
   -0.9764    1.9460    1.0993 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -1.6620    0.0922 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -2.2700    0.1119 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5724    0.3102   -1.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0572    0.4526    0.0900 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3597    0.2489   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5045   -0.0405    0.4858 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5147   -0.7110    0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633    0.7313   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092    0.9944    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.0668    1.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606   -0.8583    1.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5252   -0.5343    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7806    1.6175   -1.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0708    0.9002   -0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -0.1029   -1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301    1.9969    0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    1.0223   -0.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4332    0.7840    1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86254

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.29
4 -0.57
5 0.35
6 0.45
7 0.35
8 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000150EE00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2729

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18115846616408518103
12423570 1 11492412094285233401
137420 1 8183589939464904917
14128692 85 17753333367738665854
16945 1 18261664982271186589
18185500 45 17974864065793864691
18342897 137 18263638468262444530
21922407 69 18191613997022742512
23552423 10 18040721380713554194
369184 2 18343016666573486697
5084963 1 17750816353884226913

> <PUBCHEM_SHAPE_MULTIPOLES>
205.54
3.2
2.13
1.22
1.48
0.75
0.29
0.23
-0.13
-0.55
-0.55
-0.32
-0.29
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.332

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010242: 3-Pentanone, 1,2,4-trichloro-2-methyl-

Structure for CHEM010242: 3-Pentanone, 1,2,4-trichloro-2-methyl-