ContaminantDB: Showing structure for CHEM046086: 2,3-dichloronaphthalene

16312
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -3.2474    1.6160    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -1.6162    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -0.7076   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    1.3945   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5755   -1.3944   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744    1.3944    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8744   -1.3944   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832    0.6958   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -0.6959   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.6959    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -0.6958    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808    2.4837    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804   -2.4835   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    2.4822    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986   -2.4822   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226    1.2391    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227   -1.2390    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16312

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 3 4 5 6 9 10 rings
6 3 4 7 8 11 12 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>
00003FB800000001

> <PUBCHEM_MMFF94_ENERGY>
31.7674

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696599435114873
10967382 1 18194401095700408197
11132069 177 18411695452715425968
11206711 2 18409449223611395981
12032990 46 18338804506110043774
13380535 21 18339090301987053237
13380535 76 18340484448608763703
13897977 150 18411133606653190533
14144814 61 18410573993746693114
14325111 11 18410855468744665024
15219456 202 18413108359458749576
15442244 35 18266739073772469106
15775835 57 18335145249929577060
16945 1 18194401091384367876
17844478 74 18188500180330062923
17990270 104 18411420605163507134
19973954 147 18410576192822767508
20201158 50 18341048510700316806
20510252 161 18272373113203197985
20871998 184 18202003248292270711
21501502 16 18409448089539575813
21501925 9 18337378431281586930
2334 1 18410575114859718791
23402539 116 18268135621186050071
23402655 69 18269541751188659101
23463225 33 18408040701939912708
23552423 10 18333170582949121030
23559900 14 18270963445772420382
2748010 2 18411418414408205581
3312278 4 18413110545644764552
5084963 1 18272091633904990082
528886 8 18339074895818088784
53812653 166 18341889671523966696
63268167 104 18339928116878237816
6333449 129 18411697677772216261
69090 78 18340200796357966533
8809292 202 18334582295644440738

> <PUBCHEM_SHAPE_MULTIPOLES>
250.69
5.29
1.97
0.62
0.55
0
0
0
0
0.9
0
0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.901

> <PUBCHEM_SHAPE_VOLUME>
134.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046086: 2,3-dichloronaphthalene

Structure for CHEM046086: 2,3-dichloronaphthalene