ContaminantDB: Showing structure for CHEM004562: Chlorimuron ethyl

56160
  -OEChem-10191923163D

42 43  0     0  0  0  0  0  0999 V2000
   -5.7613   -2.5393    0.2674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3662    0.3563   -1.8492 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.9608    0.8380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1574    1.4979   -2.7275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -0.6555   -2.2008 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -1.9915    0.1974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3446    1.4394   -0.8447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5156    2.3594    0.7067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605   -0.4113   -1.5685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504   -0.6676   -0.8793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287    0.8651   -0.0850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4721   -1.4716   -0.3113 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.9424   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.0664    0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7287    2.3165   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    0.5647    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    2.8147    1.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3925    1.9389    2.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1650   -1.3746    0.5698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    0.2348   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8810   -3.3804    0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6554   -0.4105   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4799   -3.8408    1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1815    1.0744    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    0.0754    0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082   -1.1907    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5058    3.3481    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574    3.0246   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034   -0.1074    2.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400   -1.4351   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0129    3.8845    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    2.3268    3.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -1.6398   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6040   -3.8655    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -3.6361   -0.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3870   -4.9248    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -3.5656    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -3.3564    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1207    0.2782    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2054    3.4310   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    3.1359    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    4.3111    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 20  1  0  0  0  0
  9 30  1  0  0  0  0
 10 20  1  0  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 22  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56160

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
87
65
108
79
28
57
127
85
71
105
82
101
94
95
96
88
80
125
104
110
119
100
51
60
116
93
45
103
63
112
26
35
92
124
53
81
52
121
97
90
68
23
118
123
78
17
66
102
74
113
33
59
40
98
111
106
75
54
47
61
62
122
126
41
109
32
48
36
64
56
115
24
29
83
89
6
86
58
49
67
76
55
46
69
25
15
39
37
99
114
43
16
91
27
77
38
14
2
44
107
4
21
73
30
42
50
84
3
34
72
10
19
5
18
70
11
8
117
22
20
13
31
7
12
120
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.55
11 -0.62
12 -0.62
13 -0.01
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 1.45
20 0.87
21 0.28
22 0.74
24 0.39
25 -0.15
26 0.49
27 0.28
28 0.15
29 0.15
3 -0.43
30 0.42
31 0.15
32 0.15
33 0.37
39 0.15
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.36
9 -0.79

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 12 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
6 11 12 22 24 25 26 rings
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0000DB6000000001

> <PUBCHEM_MMFF94_ENERGY>
54.0932

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18336538434726487802
11595378 159 18342173410259646181
12107183 9 17906170655562161017
12363563 72 15574980767643544069
12788726 201 17107077923812742942
12892183 10 18341043099263154281
12925494 130 18195802973923174225
13533116 47 18408885097454405947
13583140 156 18339627946246601901
13965767 371 17345734387696586560
14178342 30 18335697260796441815
14957384 54 17774707676182383335
17349148 13 17676487285146230667
20775530 9 17537990373581516730
21315764 371 18340209716783845371
21756936 100 17479438485206469088
22149856 69 18190476016444347411
23559900 14 18186803556510311213
427121 178 18268424818977941954
5104073 3 18201165412247899611
6287921 2 18334575720255518299
6823239 73 17988657288961843668
7097593 13 18119527626967636363
7808743 9 17270872085430397992
960060 61 12829480459136432475

> <PUBCHEM_SHAPE_MULTIPOLES>
506.23
11.09
3.96
1.89
14.74
1.36
-0.69
-0.26
2.99
0.24
1.83
-2.77
-0.59
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1045.55

> <PUBCHEM_SHAPE_VOLUME>
291

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004562: Chlorimuron ethyl

Structure for CHEM004562: Chlorimuron ethyl