ContaminantDB: Showing structure for CHEM045458: octene

638228
  -OEChem-10201915443D

24 23  0     0  0  0  0  0  0999 V2000
    1.6199   -0.1660   -0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6130    0.9513    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    0.2103    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    0.5682   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143   -0.9119    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339    0.5306    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131    0.1570   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521   -1.3396    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6543   -0.3761   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -1.0894    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6162    1.1914    1.1044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    1.8614   -0.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9866    0.4362    1.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    1.1160   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8884    0.3315   -1.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0929   -1.1434   -1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7159   -1.8228    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067   -0.6209    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.7635    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    0.7062    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    0.4631   -1.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -1.5873   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540   -1.9084   -0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342   -1.6737    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  2  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
25
20
3
13
16
2
23
9
6
12
22
26
18
11
24
21
10
17
7
14
15
8
4
5
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 0.15
19 0.15
2 0.14
4 -0.29
6 -0.29
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 8 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
0009BD1400000001

> <PUBCHEM_MMFF94_ENERGY>
-3.5567

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10807935989509992147
11062470 55 11891337543198907772
12932764 1 17313375717003200533
14251710 61 18189060952793535803
14325111 11 18411419514030752384
14390081 3 9151177541082441045
170605 34 10231763287757155948
177051 138 18412545426811940942
190213 19 18202561765733752248
20211469 26 18343298167457034247
20281407 28 18335421248854542896
20828058 44 18272932708839823762
21293036 1 13623533462948975969
22485316 2 18334571330713908890

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
7.42
1.15
0.67
1.96
0.24
0
3.14
-0.34
-0.37
-0.01
-0.02
-0.02
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
288.064

> <PUBCHEM_SHAPE_VOLUME>
109.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045458: octene

Structure for CHEM045458: octene