ContaminantDB: Showing structure for CHEM012570: 6-Octenenitrile, 3,7-dimethyl-

3033030
  -OEChem-10101916293D

28 27  0     1  0  0  0  0  0999 V2000
   -2.1221   -2.3377   -0.3803 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8636    1.1602    0.1144 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3854    1.1188   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.9310    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.0657    0.9312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7662    1.3775   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    0.9194    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -0.1480   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -1.3347    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -0.0945   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377   -1.5264   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868    2.0371    0.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    0.3177   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1481    2.0561   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    0.0230    1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    1.7583    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.0756    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7522   -0.1300    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614    0.5711   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    2.3178   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8185    1.4341   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    1.8980    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347   -0.4631   -1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    0.9273   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   -0.7105    0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -2.0084   -1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.1399    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624   -1.5527    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  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  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3033030

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.14
11 0.14
22 0.15
4 0.14
5 0.2
7 -0.29
8 -0.28
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 6 hydrophobe
3 8 10 11 hydrophobe
5 2 3 4 5 7 hydrophobe

> <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>
1

> <PUBCHEM_CONFORMER_ID>
002E47C600000003

> <PUBCHEM_MMFF94_ENERGY>
9.4871

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18410575080595069101
12138202 97 18261382304935728893
12500047 106 18336820892749744100
12932764 1 18259703397893347016
15775835 57 18334582299933983810
18342897 137 18339071610437132549
18619055 16 18191019011024045018
19107657 46 18341897368295161054
20201158 50 18342175518787810470
20279233 1 18341603802922267184
20523700 14 18334013856886007662
20645476 183 17022905597311411281
20871999 31 18187363242283423133
22213442 358 18337113461880252708
22959321 105 18410013264845570020
23402539 116 17095241406957691932
23552423 10 18261393407178320905
2871803 45 18337103591697350839
3248919 1 18131628963501416592
3312278 4 18342461417728581240
528716 315 18186811283066838044
93112 12 18408038502901307316

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
6.07
1.95
0.93
4.26
1.04
0.01
0.58
1.12
-1.33
0.26
-0.36
-0.19
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.116

> <PUBCHEM_SHAPE_VOLUME>
138.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012570: 6-Octenenitrile, 3,7-dimethyl-

Structure for CHEM012570: 6-Octenenitrile, 3,7-dimethyl-