ContaminantDB: Showing structure for CHEM064643: Ethyl (2-methoxyphenoxy)acetate

83114
  -OEChem-09222615453D

29 29  0     0  0  0  0  0  0999 V2000
   -0.1139    0.2296   -0.9200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -1.9811   -0.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.5645    0.2908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.0120   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    0.3896   -0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468   -0.7196   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    0.8114   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8835    1.6760   -0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.5425    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.8532    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    0.7440    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0042   -0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4944   -0.1035    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5258    0.6452    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -2.5506    0.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277    1.8294   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7328    0.8120    0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.5492   -0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433   -1.4020    0.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694    2.8548    0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9473    0.8820    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3995   -1.1291    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8006   -0.1264   -0.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5038    0.1605    0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189    1.6784    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    0.6921    2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -2.6463    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822   -1.9432    1.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -3.5477    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
83114

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.66
13 0.28
15 0.28
18 0.15
19 0.15
2 -0.36
20 0.15
21 0.15
3 -0.43
4 -0.57
5 0.08
6 0.08
7 0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 acceptor
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000144AA00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7802

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410301285172844981
12251169 10 18335701658843011492
12500047 106 18413383228949923304
13004483 165 17411601889619819838
13214271 11 18202277026613759804
13551218 46 17968651614907335906
15219456 202 18131075883271773054
15375358 24 18202566168201772894
15375462 189 17603577522294250536
1813 80 16588027862548663262
19050596 39 18261392291056653076
20279233 1 18202006516567002676
20510252 161 18271530788760253289
20645464 45 18272091591118834429
20645477 56 18412265021277033084
20645477 70 16701748146917419884
21501502 16 18192719066296021124
21618674 25 18060138708620077430
21637258 2 15792020034188060249
21650355 55 18335984267780843341
22926399 37 14692569922595403810
23402539 116 18340760525048882495
23559900 14 18269288884936028534
23728640 28 18335140942093684595
257057 1 17619909899852175055
27216 239 17917987317036200424
43471831 8 18187933816104903955
449060 50 18131914845204204652
5706482 22 18408888417305707891
57265010 4 18409726292025500826
58807428 26 18262812752684354715
5924683 9 18201145676288228806
69090 78 18202282494275893751
9709674 26 18342746225405079262

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
9.1
1.97
0.9
12.42
1
-0.01
-2.52
-2.96
-1.78
-0.3
0.34
0.09
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.84

> <PUBCHEM_SHAPE_VOLUME>
167.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064643: Ethyl (2-methoxyphenoxy)acetate

Structure for CHEM064643: Ethyl (2-methoxyphenoxy)acetate