ContaminantDB: Showing structure for CHEM006481: 6-METHOXYQUINOLINE

14860
  -OEChem-10091908343D

21 22  0     0  0  0  0  0  0999 V2000
   -3.0383   -0.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778    1.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276   -0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.7595   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -0.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    1.0763   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -0.9302    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    0.4457    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151    0.1324    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -2.2300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1432    2.6725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3775    1.8053   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6362   -2.5550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -1.5637    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1075    0.9271    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0458   -0.4445    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.7429   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1166    0.7428    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14860

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.16
12 0.28
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
4 0.31
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 2 3 4 9 10 11 rings
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>
00003A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
43.1763

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18408600353252988443
10219947 1 18342741818831579455
10608611 8 18408879625006889301
11132069 177 18341606035978109547
11471102 20 18410288112339252117
12032990 46 18409454682525618627
14144814 61 18412546492032272355
14325111 11 18410855460223308705
14993402 34 18131068259852580631
16945 1 18410575102064539652
17844478 74 17967818240953962037
193761 8 17762055437052242279
20201158 50 18408323280602172075
20645477 70 18411413978208636095
20871998 22 18126851499774699174
21501502 16 18266744588615972152
21501925 9 18337097982897012082
23402539 116 18343008991335086126
23402655 69 18341043043639543925
23463225 33 18409730642579464572
23552423 10 18261115132210650078
2748010 2 18266736883497325836
449060 62 18413111683895435424
5084963 1 18271806791779355938
528886 8 18411977000743588338
53812653 166 18200025274044727880
7364860 26 18271526489766924056
8809292 202 18187370947249446163

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.5
1.56
0.6
2.83
0.16
0
-0.58
0
-0.41
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.147

> <PUBCHEM_SHAPE_VOLUME>
128.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006481: 6-METHOXYQUINOLINE

Structure for CHEM006481: 6-METHOXYQUINOLINE