ContaminantDB: Showing structure for CHEM008908: 1,4-Diisopropylbenzene

7486
  -OEChem-10091909393D

30 30  0     0  0  0  0  0  0999 V2000
   -2.8573    0.0077   -0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.0080    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.0043   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809   -0.0038    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204    0.0257   -1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.0216   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -0.0211    1.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5202   -0.0251    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.2566    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332   -1.2639    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    1.2632   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -1.2573   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0619    0.0284   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0617   -0.0289    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    0.0454   -2.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.0384   -1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5127   -0.0381    1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -0.0450    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4517    1.2858    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5997    1.2737   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    2.1716   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -2.1626   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5986   -1.2721   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -1.3350    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    1.3344   -1.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5993    1.2709    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    2.1621    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -2.1720    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5991   -1.2749    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -1.2863   -1.2806 H   0  0  0  0  0  0  0  0  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
  1 13  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
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7486

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 0.14
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 1 9 10 hydrophobe
3 2 11 12 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00001D3E00000001

> <PUBCHEM_MMFF94_ENERGY>
28.2265

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16415474961060077330
10219947 1 16056878030910632906
11062470 55 18411138034616604169
11132069 177 16588020238211254258
11206711 2 15502363505054772975
11401426 45 16009298903160416399
11543360 7 18338797921961732134
11769659 78 18410848863058908334
12032990 46 15502660364451018993
124424 183 17703783678949164451
13675066 3 17560510729797241486
13705890 14 18410573998400544858
13760787 19 18273497879143715663
13760787 5 16702586034147801132
14289901 80 18339360871899381347
14325111 11 18410854369206488098
14911166 2 15719393940460764350
14993402 34 16370724846299379763
15310529 11 18272929435995512424
17844478 74 17489593389462430505
18186145 218 17967247576980801188
18522853 295 15985108513710035006
19026448 4 18411135835593251175
19026448 5 18411135835593251168
19422 9 18411136939399924199
20645476 183 17775001357894051556
20645477 70 18059292067640107262
23402539 116 17023170635511667894
23402655 69 15503471826515210415
2748010 2 15576146357232119630

> <PUBCHEM_SHAPE_MULTIPOLES>
246.95
6.63
1.15
1.14
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
496.84

> <PUBCHEM_SHAPE_VOLUME>
142.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008908: 1,4-Diisopropylbenzene

Structure for CHEM008908: 1,4-Diisopropylbenzene