ContaminantDB: Showing structure for CHEM013125: 2,6-Nonadienenitrile, 3,7-dimethyl-

6389904
  -OEChem-10101916303D

29 28  0     0  0  0  0  0  0999 V2000
   -3.1191    2.1697    0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -2.1051   -0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6772   -2.0280   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846   -0.0285    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.8902   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    1.1699   -0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.9181   -0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -0.1285    1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0319    2.3963   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.2815    1.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522    0.3113   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4591    1.3327   -0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.9742   -0.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7323   -2.3039    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6474   -1.8921   -1.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -2.9900   -0.6255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -0.7038   -1.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413    0.9260   -1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    1.4057    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5895   -0.9697    2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379    0.7807    2.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1904   -0.2367    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1928    2.2029   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6248    2.7038    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057    3.2354   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -0.4721    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -2.1069    0.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962   -1.6137    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1396    0.5541   -1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6389904

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 0.14
11 -0.09
12 0.49
17 0.15
2 0.14
29 0.15
3 0.14
4 -0.28
5 -0.29
6 0.14
7 -0.28
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 8 hydrophobe
1 9 hydrophobe
4 2 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0061809000000001

> <PUBCHEM_MMFF94_ENERGY>
9.124

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16971947974670544535
13618510 140 18411700971717142596
13764800 53 18410581686370730465
14026960 21 18410023138975182169
14251711 518 18047181140396680596
14648413 74 18337682905570862126
15279308 10 18118950632507801078
15775835 57 18050857911638260340
19973954 147 18410013247180196342
20304884 271 18410576188596573381
20511035 2 18200583692607425486
20671657 1 18339925892180110974
20828058 43 18261964053760576850
21130352 189 17978227158383178038
21524375 3 18339069389933863343
21947302 44 18196088846318212663
22959321 28 18190750931834111322
230 275 18270672052634717095
23419403 2 15898644821571991842
5084963 1 18059856233153681982
6333272 397 18336829693670398925
81228 2 17195153169074530830

> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
4.78
2.67
1.14
0.06
0.71
-0.45
2.76
-0.67
0.69
0.4
-0.28
-0.25
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.326

> <PUBCHEM_SHAPE_VOLUME>
149.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013125: 2,6-Nonadienenitrile, 3,7-dimethyl-

Structure for CHEM013125: 2,6-Nonadienenitrile, 3,7-dimethyl-