ContaminantDB: Showing structure for CHEM006921: CIS-3-NONENYL ACETATE

71586960
  -OEChem-10091916193D

33 32  0     0  0  0  0  0  0999 V2000
   -1.6768    0.4634    0.0564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    1.8566    0.2774 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -0.5562   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -0.0607    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -2.0152   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2829    1.3900   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -2.4912   -0.8477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    1.8757    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1112   -2.3684   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.7397    0.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203   -0.5256    0.8496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3869    1.6133   -0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5898    2.5580   -0.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -0.4438   -1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8748    0.0918   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.7015    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8178   -0.1448    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116   -2.1792    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -2.6534   -0.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    2.0370    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090    1.4812   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2465   -2.9467   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114    1.2692    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    2.9148    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4452    1.8262    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7425   -0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048   -2.4875    1.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -1.4249    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324   -0.1144    1.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681   -0.8147    0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6523    2.8064   -0.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591    3.4795   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937    2.1047   -1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71586960

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.28
12 0.66
13 0.06
2 -0.57
22 0.15
26 0.15
5 0.14
7 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0444549000000002

> <PUBCHEM_MMFF94_ENERGY>
4.2291

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18339643330402678822
11127187 94 10159714481301307146
13897977 150 18266462001506391425
14250199 8 17837204879631675669
17834072 32 18412828005875152928
20605781 55 18337951186302278110
20621476 13 17759793745977282916
20671657 1 18195812860157004918
21524375 3 18337951177786605683
220403 375 18336826390271076423
23402539 116 17697875126790136614
23590187 152 18411418444663159888
23590187 32 18411141359359446468
27216 239 18337391659596034514
3524813 1 18128537252741776144
43658 37 18339636729438832653
5939293 188 17472409955049379760
8050 44 18337954463536521597

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.45
3.54
0.95
6.7
0.04
0.01
5.49
1.53
-1.6
-0.8
-0.23
-0.08
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.71

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006921: CIS-3-NONENYL ACETATE

Structure for CHEM006921: CIS-3-NONENYL ACETATE