ContaminantDB: Showing structure for CHEM009171: 2-Propenoic acid, 2-ethoxyethyl ester

7827
  -OEChem-10091917003D

22 21  0     0  0  0  0  0  0999 V2000
    2.1460   -0.0237   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -0.1741    0.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.1166   -0.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749   -1.1496    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1538   -1.3411   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.2170    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0264    1.4227   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.2071   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5360    1.0705    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8253    1.3019    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.0452    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.9663    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -2.2173    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531   -1.4740   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    0.4071    1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -0.6587    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509    1.6371   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.2545   -1.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4061    2.3051   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328    1.8121    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    2.2403    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    0.5811   -0.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7827

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
66
97
10
98
14
150
110
67
137
42
131
114
86
91
2
144
60
108
79
149
152
61
20
127
90
146
126
51
121
26
34
30
13
141
102
83
41
93
6
140
47
103
32
50
100
81
116
55
134
64
136
76
92
155
154
94
142
36
109
113
74
62
122
3
153
120
48
39
71
9
129
118
89
15
58
82
7
101
135
12
117
40
70
29
52
96
77
124
148
88
46
84
4
28
147
38
25
21
156
63
16
125
23
33
49
138
65
56
73
45
87
80
53
35
27
106
24
145
8
132
119
43
133
139
68
85
17
22
37
111
99
95
75
157
57
54
5
104
143
105
78
151
69
112
11
107
128
72
123
31
59
19
115
18
130

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.3
2 -0.43
20 0.15
21 0.15
22 0.15
3 -0.57
4 0.28
5 0.28
6 0.28
8 0.71
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001E9300000001

> <PUBCHEM_MMFF94_ENERGY>
13.6702

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18335707139158009960
12932764 1 17313661534170910899
14123260 362 18202014208748350641
14251710 61 10447633721585487061
14325111 11 18411136939700734506
14390081 3 18411980247638539827
14897335 6 18339919329512299951
15775835 57 18410294700734902336
170605 34 18335423422007917442
20281407 28 9583529711122833638
20711983 171 18342738529007781332
20711985 344 14116973317781040314
22485316 2 10087646983406268010
8199 26 18411141311798457592

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
7.53
1.57
0.7
2.25
0.08
0
4.48
-0.41
0.04
-0.08
0.01
-0.02
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
346.485

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM009171: 2-Propenoic acid, 2-ethoxyethyl ester

Structure for CHEM009171: 2-Propenoic acid, 2-ethoxyethyl ester