ContaminantDB: Showing structure for CHEM044631: ethyl 2-cyano-2-phenyl-butanoate, Ethyl 2-cyano-2-phenylbutanoate

250114
  -OEChem-10101915533D

31 31  0     1  0  0  0  0  0999 V2000
    1.5102    1.2003    0.0627 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -0.3782   -1.5400 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652   -3.2081   -1.0356 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177   -0.8653    0.1770 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8359   -1.1200    1.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.1481    0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766   -0.0156   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -1.7932    1.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    0.1229   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6605    0.1844    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -2.1821   -0.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068    0.7726   -1.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.8340    1.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    1.1280   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4644    2.0890   -0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4908    3.3794    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1283   -1.7593    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.1755    2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -1.9359    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9891   -1.1825    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -2.7778    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -0.1434   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -0.0208    2.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2527    1.0027   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    1.1107    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4265    1.6339   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561    1.6235   -0.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781    2.2963   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    4.0839   -0.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    3.8472    0.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    3.1856    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
250114

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 -0.15
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 0.28
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.56
4 0.4
6 -0.14
7 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
6 6 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0003D10200000001

> <PUBCHEM_MMFF94_ENERGY>
37.3413

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18116721707294685291
12423570 1 8629351985240885595
13134695 92 17826769478869720326
14817 1 9143205016381353674
15490181 7 18262242247440328106
15775835 57 18260831530961520332
16945 1 18269282257389857959
17357990 137 18200314320843007529
19765921 60 18199180861894204121
19786989 88 18410008810995846781
20511035 2 17749663013230961070
20600515 1 17318451986211099602
21041028 32 17473285183479742337
21296965 12 18191593162051974029
21524375 3 18263650730420376880
22344851 262 17765962070806714455
22802520 49 12967130510472460411
23419403 2 16096653907949790626
25 1 18266764452950661540
2748010 2 18193298461689586357
305870 269 18115019813882494072
3060560 45 18341897333687444935
3286 77 17823412704646674417
353137 74 17905876325516367423
430814 3 18341902934282665249
68419 9 18049698987733413538
7364860 26 18337111150839291540
81228 2 17398684878745380272

> <PUBCHEM_SHAPE_MULTIPOLES>
312.55
4.48
3.06
1.57
2.35
0.44
-0.26
3.18
-0.34
-3.05
0.22
-0.03
-0.59
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.738

> <PUBCHEM_SHAPE_VOLUME>
178.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044631: ethyl 2-cyano-2-phenyl-butanoate, Ethyl 2-cyano-2-phenylbutanoate

Structure for CHEM044631: ethyl 2-cyano-2-phenyl-butanoate, Ethyl 2-cyano-2-phenylbutanoate