ContaminantDB: Showing structure for CHEM007711: TRANS-2-NONEN-4-ONE

448996
  -OEChem-10091916323D

26 25  0     0  0  0  0  0  0999 V2000
    1.1249   -1.4838   -0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.5117    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -0.3096    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986   -0.3930    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232    0.5626   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1848    0.4157   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -0.2551   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.5075   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -0.1308    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.5749    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847    1.1950    0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    1.1288   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493   -0.9202    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -1.0102   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8746   -1.0883   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921   -0.9962    0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362    1.1618   -0.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    1.2405    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0528   -0.2504    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    1.0048   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555    1.1009    0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3721    1.5902   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -1.2166    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5146    0.2942   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4869    0.2884    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8138    1.6637    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
448996

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
22 0.15
23 0.15
5 0.06
7 0.49
8 -0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 6 hydrophobe
4 2 3 4 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0006D9E400000001

> <PUBCHEM_MMFF94_ENERGY>
2.9947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17603867805889961441
11401426 45 18410008849270744213
12932764 1 16271630192825693417
14123238 8 18113617893691484301
17834072 33 16988554758099980029
17834076 25 18411138035170453145
18342897 14 18410011043788230840
20279233 1 17821738221483735875
20645477 70 18200032828607709318
20719005 15 18410575084678929153
21119208 17 16343704343614504748
22485316 2 18260264144686683875
23402539 116 16950276330362887447
23402655 69 18271520910503965597
366044 4 18411699907060988770
42788 4 18410856564050950817

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
10.54
0.94
0.61
2.79
0.18
0
-1.85
0.09
-0.16
0
0.01
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.451

> <PUBCHEM_SHAPE_VOLUME>
127.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007711: TRANS-2-NONEN-4-ONE

Structure for CHEM007711: TRANS-2-NONEN-4-ONE