ContaminantDB: Showing structure for CHEM012566: 2,6-Octadienenitrile, 3,7-dimethyl-

21768
  -OEChem-10091912353D

26 25  0     0  0  0  0  0  0999 V2000
    3.8497   -1.5034    0.1404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0328    1.5040   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820    1.5824    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1982    0.7882   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478    0.2242    0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.5933    0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683    1.4368    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -1.9436    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.1879   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7167   -0.3318   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8903   -0.9755   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2531    2.5224   -0.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3844    1.0157   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734    2.1529    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119    2.1560   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1995   -0.1243    1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    1.0738    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9602    2.5157    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2729    1.2835    1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330   -1.9660    0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6979   -2.7208   -0.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560   -2.1931    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769   -0.9454   -1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346    0.7669   -1.5518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2621   -0.1161   -1.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280   -0.7826   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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  7  1  0  0  0  0
  4 10  2  3  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  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 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21768

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
18
20
24
7
22
9
14
6
16
2
21
10
12
8
19
13
3
1
25
5
11
23
17
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.09
11 0.49
16 0.15
2 0.14
26 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000550800000004

> <PUBCHEM_MMFF94_ENERGY>
10.5206

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9799401226786979650
11127187 94 18040720242684286503
12716758 59 18260258651586977529
12932764 1 17488753401117814929
13296908 3 18335420218236387187
13764800 53 11455895788629602463
17834072 14 18338782477269976088
17841504 4 18060414707814374152
20201158 50 18411699855131043199
20281407 28 18336550434669751798
20645477 70 18272365408316751055
20711983 138 18409730664434109145
20711985 344 17896310325167803429
20828058 19 18272646861723477965
21061003 4 17489025951225960848
21501502 16 18342746191103466824
232386 152 18269568164698913454
25 1 11242250727839589228
5493415 88 18412262818243302706
58554843 112 18197220471300312472

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.88
1.95
1.03
0.94
0.13
0.05
3.87
0.09
0.23
-0.3
-0.32
-0.11
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.581

> <PUBCHEM_SHAPE_VOLUME>
136.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012566: 2,6-Octadienenitrile, 3,7-dimethyl-

Structure for CHEM012566: 2,6-Octadienenitrile, 3,7-dimethyl-