ContaminantDB: Showing structure for CHEM017236: 1,2,3,4-Tetrahydronaphthalen-1-ol

10723
  -OEChem-10091912193D

23 24  0     1  0  0  0  0  0999 V2000
   -1.6936    1.7263    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3502    0.0356   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.0946   -0.3234 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2075   -1.1802    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -1.8355    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0909    0.5240   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.8515    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964    1.3887   -0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123   -1.3345    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4928    0.8969   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7007   -0.4643    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.2791   -1.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3582    0.4521   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    1.8616   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -1.9083    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325   -0.8790    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -2.3767   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -2.5719    0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0495    2.4551   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.3969    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    1.3035    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    1.5760   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099   -0.8497    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  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  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10723

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 -0.15
19 0.15
20 0.15
21 0.4
22 0.15
23 0.15
3 0.42
5 0.14
6 -0.14
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000029E300000002

> <PUBCHEM_MMFF94_ENERGY>
23.7204

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8348778024170447557
12897270 3 18337388339501950974
14325111 11 18408601478576806220
15775835 57 18187086117897599652
16945 1 18411418457458196150
17844478 74 17895201068543699067
193761 8 15599762278043555878
19973954 147 18410577292445132614
20201158 50 18336258032953673647
21040471 1 18410010996844050052
23552423 10 18115024224729290118
23559900 14 18126290745319979102
241688 4 18261388919000865120
2748010 2 18337671897585396430
369184 2 18412259566599670607
5084963 1 17967532393378667260
528886 8 18337383829733601024
63268167 104 18261950752288987712
66348 1 18409445864820454014

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.64
1.89
0.73
0.67
0.07
-0.02
0.02
0.04
-0.31
-0.19
-0.19
-0.12
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.866

> <PUBCHEM_SHAPE_VOLUME>
123.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017236: 1,2,3,4-Tetrahydronaphthalen-1-ol

Structure for CHEM017236: 1,2,3,4-Tetrahydronaphthalen-1-ol