ContaminantDB: Showing structure for CHEM008213: Ethidimuron

91596
  -OEChem-10091909263D

28 28  0     0  0  0  0  0  0999 V2000
   -3.0395    0.3317   -0.2191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    1.4051   -0.3452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051    1.3909    0.6780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    0.4467   -1.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    0.4033   -0.1349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    0.9080    0.1358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -0.9470    0.5502 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6179   -0.7872    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203   -1.3080   -0.1778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.2024    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3385    0.1224    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2846   -1.1820    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9424    0.3708    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770    2.3599    0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    0.0378   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9982   -2.3502   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3418   -2.0091   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -1.3447    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198   -2.1282    0.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7394   -0.3729    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -1.0344   -0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2071    2.8534   -0.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    2.5681    0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    2.7522    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509   -1.5947   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.1713    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866   -2.3438   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -3.3111   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91596

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 1.26
10 0.11
11 0.32
13 0.44
14 0.3
15 0.69
16 0.3
2 -0.08
25 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.42
7 -0.34
8 -0.34
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 9 donor
5 2 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000165CC00000009

> <PUBCHEM_MMFF94_ENERGY>
31.1435

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.464

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17989202595247134847
11471102 20 18410008823764671556
12032990 46 18408044004801450851
12616999 72 18334866026180316046
12916754 54 18410294714067989361
12932764 1 17530958056144416153
13167823 11 18343865524094718271
13296908 3 18409164420130034493
13675066 3 17846213332652759745
14350574 20 18335144210589721903
15196674 1 18410857624902578722
15477762 27 18412265038899624172
15848702 151 18413110528512355143
17834074 16 18408888464081239547
18186145 218 18114178605634654521
19422 9 18342742909853499433
1986462 14 18260267426057379415
200 152 18060420209777925080
20281475 54 18410016494370579388
20645477 70 18411985728597584422
21267235 1 18411146856527084875
221490 88 18336835285232671234
22959321 4 18412545422633024753
23402539 116 18342173349607935884
23402655 69 18411696565048872997
23526113 38 18187370934706870776
23557571 272 17676763236710733101
23559900 14 18410851062593548664
23596394 208 17968083193044207695
2748010 2 18188213229116958608
2871803 45 18041272232155500859
3286 77 18410856559650495221
4990 188 18187362121043783482
5104073 3 18341894052253218890
5281201 14 18334014990520075124
58051976 100 18269839872762276647
69090 78 18339641256192100171
7364860 26 18340769355480991976
77779 3 18412266138221445393
9709674 26 18336552697864803090

> <PUBCHEM_SHAPE_MULTIPOLES>
299.44
9.67
2.05
0.83
3.3
0.1
-0.2
3.67
-0.5
-1.72
0.02
0.52
-0.07
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.827

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008213: Ethidimuron

Structure for CHEM008213: Ethidimuron