ContaminantDB: Showing structure for CHEM044710: ethyl 2-cyano-3-ethoxyacrylate

1550346
  -OEChem-10101915563D

23 22  0     0  0  0  0  0  0999 V2000
    1.9381    0.3523    0.0225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    0.2479   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    1.5607   -0.1674 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146   -3.0237    0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947    1.5675    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4604    0.0281    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    1.2314    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815    1.2940    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0614   -0.8420   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    0.4990   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976   -0.8702   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -2.0450    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    2.1172   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    2.1831    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9816   -0.7839   -0.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -0.2368    1.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    2.1395    0.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567    0.6652    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4873    0.6006   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2753    1.1598    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7832    2.1273    0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    1.5813   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.7981   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  3  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  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 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1550346

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.71
11 -0.07
12 0.49
2 -0.36
23 0.15
3 -0.57
4 -0.56
5 0.28
6 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A80A00000001

> <PUBCHEM_MMFF94_ENERGY>
18.8822

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.239

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18339930303269896369
10980938 120 18410573959740356503
12346645 44 18413389843273503121
12346645 6 18410008801815048911
13380535 76 18334575784737777043
14325111 11 18339079401228291116
14897335 6 18412822495484528343
161256 15 18191589648736843743
19021347 4 18265052616246276090
193761 8 17978227162762586708
20645476 183 17825404122062629020
20645477 70 18271242704118751751
20871998 22 17765716823705747791
21524375 3 18270963565160923757
23402539 116 18201150053112994076
23402655 69 18271233942686291149
2748010 2 18337968890442828574
305870 269 18410855468908149883
3071541 37 18335708204262277398
366044 4 18337952397788991170
449060 62 18342740685123789153
7364860 26 18269556039879954342
81228 2 17400345141229722546
81539 233 18333448729167967327

> <PUBCHEM_SHAPE_MULTIPOLES>
224.37
6.56
2.45
0.61
2.16
1.97
0.01
-4.84
0.68
-1.34
0.09
0.05
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.895

> <PUBCHEM_SHAPE_VOLUME>
135.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044710: ethyl 2-cyano-3-ethoxyacrylate

Structure for CHEM044710: ethyl 2-cyano-3-ethoxyacrylate