ContaminantDB: Showing structure for CHEM004431: Ethanol, 2,2'-oxybis-, dicarbamate

22233
  -OEChem-10091907403D

25 24  0     0  0  0  0  0  0999 V2000
   -0.0007    0.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.5263    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.5262   -0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8684    1.3724   -0.0143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8685    1.3723    0.0142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140   -0.7232    0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8138   -0.7236   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.6325   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.6318    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.2740   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3909    0.2745    0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    0.1512    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556    0.1512   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -1.2791    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882   -1.2800   -0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1963   -1.2785   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1884   -1.2795    0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9293    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.9085   -0.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.9298   -0.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3782    0.9088    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697   -1.7273    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729   -0.3922    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -1.7276   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7728   -0.3929   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22233

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
27
79
14
64
12
62
128
120
52
15
3
65
51
19
43
72
1
107
45
124
48
41
21
44
121
110
71
74
77
59
100
60
139
88
42
127
57
25
84
54
118
85
2
63
53
140
106
36
55
31
114
109
138
90
125
30
22
18
20
116
61
96
82
91
32
136
56
103
95
75
80
26
98
9
104
135
5
76
81
13
87
50
6
67
112
73
83
113
28
34
134
46
35
111
108
117
105
92
94
10
68
97
37
47
133
102
17
93
99
126
122
8
69
101
70
24
78
29
123
66
115
129
58
86
132
11
40
89
38
7
130
23
131
39
33
119
49
16
137

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.78
13 0.78
2 -0.43
22 0.37
23 0.37
24 0.37
25 0.37
3 -0.43
4 -0.57
5 -0.57
6 -0.8
7 -0.8
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000056D900000004

> <PUBCHEM_MMFF94_ENERGY>
18.4484

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18411983584886209522
12091667 2 18342176665802541351
13533116 47 17168134595325123498
14123238 8 17676487246053636095
1420 363 18333456451856925099
14251718 22 18343020012627336267
15501527 16 18340489972453976401
17834072 33 18201998862755893974
17834076 25 18411136939410512690
187816 3 15698283317487072459
20645477 70 17988086582666783702
212847 35 18343018913511464488
23402539 116 18272927224287802405
366044 4 18334575750283255619
42788 4 18410856559639796071

> <PUBCHEM_SHAPE_MULTIPOLES>
228.23
15.24
1
0.56
0
0.23
0
0.96
0
0
0
0
-0.01
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.115

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004431: Ethanol, 2,2'-oxybis-, dicarbamate

Structure for CHEM004431: Ethanol, 2,2'-oxybis-, dicarbamate