ContaminantDB: Showing structure for CHEM045120: ethyl 2-cyano-3-oxobutanoate

136455
  -OEChem-10101916103D

20 19  0     1  0  0  0  0  0999 V2000
    1.5378   -0.0819   -0.2926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    1.8390    0.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662   -1.4930    1.3438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.6684   -0.0993 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.0844   -0.4829 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4804    0.7375   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.2595    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8265    0.4233    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -2.2943   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8805   -0.5951   -0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9611    0.9713   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -0.0766   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    1.3639   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8562    0.6019    1.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9183   -3.2128   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -2.5197   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -1.9222   -0.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.2406   -0.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6963   -1.5475    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.7980   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  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
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
136455

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.36
2 -0.57
3 -0.57
4 -0.56
5 0.32
6 0.66
7 0.45
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0002150700000001

> <PUBCHEM_MMFF94_ENERGY>
10.2352

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18411699854993627158
12716758 59 18410849958501967560
14713566 1 18272082773524569545
18511873 20 18335701594402619228
20524608 308 18342174466378534823
20645476 183 17532397308312423462
20871998 184 18340777030117915263
21501502 16 18267025148690977644
23552423 10 18115867576044172636
23559900 14 18342734080212979194
3248919 1 17749948998487704892
3250762 1 18127116709420174553
366044 4 18339360751988495405
528862 383 17460869588373300395
81228 2 18118112804673998105
9939556 21 18187372047188095044

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.7
2.09
0.82
4.72
0.45
-0.15
0.07
0.66
-1.74
-0.03
-0.15
0.26
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
390.038

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045120: ethyl 2-cyano-3-oxobutanoate

Structure for CHEM045120: ethyl 2-cyano-3-oxobutanoate