ContaminantDB: Showing structure for CHEM045469: (3,4-diethoxyphenyl)acetonitrile

520318
  -OEChem-10101916263D

30 30  0     0  0  0  0  0  0999 V2000
    1.3289   -1.4688    0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    1.1211    0.3543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457   -0.4652   -1.6916 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4490   -0.4378    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8315    0.3577    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9081    0.8621    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208   -0.6900    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723    1.6576    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.9098    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    0.0876    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342   -2.5317   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    1.6934   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -3.1324   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    1.2586   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8876   -0.2220   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -1.7017    0.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404    2.9287    0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713    2.4829    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8099    0.9519    1.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839   -0.7429    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5491   -3.2929    0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -2.1697   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    1.3695   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    2.7849   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704   -3.9612   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -2.3766   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0151   -3.4996    0.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653    1.6902   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    1.5673   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2254    0.1674   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  3  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520318

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.34
11 0.28
12 0.28
15 0.36
16 0.15
17 0.15
18 0.15
2 -0.36
3 -0.56
4 0.08
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 8 9 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>
0007F07E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.036

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18265050224144528285
10989021 7 18194128416827477338
12138202 97 17677330649077055187
12616999 72 18335688495016149607
13257819 101 16878209970159526566
13380535 76 18333736848728110522
14181834 199 18114461158970059374
14251717 144 18411416194073962022
14576447 43 18129367358699277463
15163728 17 16515980197873490476
15475509 35 13758357782349988221
15502722 9 18335991903868698762
16945 1 18339643438109313969
20645476 183 17097496646702584288
20645477 70 18336256873993005187
21501502 16 18269281153367251673
22213442 358 17979922614024546938
23114952 82 18042394755885447589
231179 274 17168139074438234556
23402539 116 18271253797703214156
23419403 2 17179621179761865696
23532345 88 18338229354259828551
23552423 10 18191592951640541017
23598291 2 18129665184547716987
25147074 1 18198911318526370553
2748010 2 18191020097535025385
3060560 45 18265886033174981765
3071541 250 18267316326046010058
3071541 37 18335706043793429154
7364860 26 18339651023142546458
81228 2 17185034964837722954
81539 233 18113338639191896618

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.62
2.8
1.11
2.83
2.05
-0.34
-0.31
-3.51
-3.38
-0.27
0.58
0
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.43

> <PUBCHEM_SHAPE_VOLUME>
169.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045469: (3,4-diethoxyphenyl)acetonitrile

Structure for CHEM045469: (3,4-diethoxyphenyl)acetonitrile