ContaminantDB: Showing structure for CHEM008365: 2,6-Diethylnaphthalene

3017163
  -OEChem-10091916393D

30 31  0     0  0  0  0  0  0999 V2000
   -0.2131   -0.6747    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131    0.6749    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    0.0690    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -0.0690    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5880   -0.9607    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    0.9608    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -1.6985    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483    1.6986    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9857   -0.2526    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    0.2525    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -1.3961    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    1.3961    0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5504   -0.3771   -1.2116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    0.3769   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -1.9959    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    1.9959    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -2.7430    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4436    2.7431    0.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5405    0.5202    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1639   -1.1870    0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404   -0.5203    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638    1.1870    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -2.2072    0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339    2.2071    0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283    0.5569   -1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184   -0.6130   -1.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -1.1727   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286   -0.5572   -1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.6127   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0467    1.1725   -1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3017163

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
23 0.15
24 0.15
3 -0.14
4 -0.14
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
6 1 2 3 5 8 12 rings
6 1 2 4 6 7 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
002E09CB00000001

> <PUBCHEM_MMFF94_ENERGY>
33.0891

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341607161470446826
11401426 45 18411692214278358209
11471102 20 18408879637733165270
11806522 49 18341326773268180863
12032990 46 18412268362972352235
12119455 92 14201393910929509202
13221675 6 18412545418158748322
13380535 76 18408042909664366610
13760787 5 18261115140515735171
13862211 1 18412257354691876978
14325111 11 18338235960046136640
14576447 43 18200578311482882855
14911166 2 18410575114727850140
14943859 89 15068618288500279265
14993402 34 18410575106137915510
15196674 1 18338517434790576257
16945 1 18410573993741385970
200 152 18201430385733463581
20201158 50 18407758136168298035
20645477 70 18263357015029849035
21029758 11 18343578568734671233
21267235 1 18341620351679334263
21501502 16 18194682566345235056
21637258 2 15770052809128539294
221490 88 18049156967556649563
231179 274 17240198846193094494
23402539 116 18201432571534356701
23402655 69 18339916022814802173
23463225 33 18261952930328114890
23559900 14 18122896530600741874
2748010 2 18194682553460326422
2871803 45 18410289190196747255
296302 2 16225767423573459183
3312278 4 18335143115478582755
4990 188 17775011167620350380
5104073 3 18338516330983982130
528886 8 18410851083630548410
537710 114 18408325496836919268
57096353 35 18410855451538227574
58051976 378 18409733963074507260
69090 78 17846776342857139950

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
7.84
1.53
0.86
0
0
-0.25
0
-2.72
0
0.16
0
0
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
614.449

> <PUBCHEM_SHAPE_VOLUME>
151.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008365: 2,6-Diethylnaphthalene

Structure for CHEM008365: 2,6-Diethylnaphthalene