ContaminantDB: Showing structure for CHEM020532: Indan-5-ol

15118
  -OEChem-10231901463D

20 21  0     0  0  0  0  0  0999 V2000
    3.1732   -0.6774   -0.0503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607   -0.3683   -0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372   -1.4307    0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815    0.9945    0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.6558    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.7211    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8343   -1.1449    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246    1.6372    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -0.2283   -0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339    1.1526   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.5464    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -0.3973   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7528   -2.2933   -0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9103   -1.7537    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    1.2509    1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5000    1.7851   -0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0264   -2.2127    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    2.7045    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4577    1.8615   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7734    0.0875   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  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
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15118

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.15
17 0.15
18 0.15
19 0.15
20 0.45
3 0.14
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00003B0E00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2074

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.306

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340756109337211906
12423570 1 12506600679179665653
12897270 3 18409728482305951247
14128692 85 18340770432947629332
14325111 11 18410855485908748932
16945 1 18409448059543422017
18185500 45 18409729530188235651
193761 8 17762056944664858474
19973954 147 18337392763418602897
20201158 50 18411416198221203879
21040471 1 18122062267230480848
23402655 69 18123170339667517045
23552423 10 18188772876034826806
2748010 2 18266177407998263116
29004967 10 18412266159326990818
369184 2 15339116823150317367
5084963 1 18343582966590726009
528886 8 18339074895970991625

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.72
1.62
0.62
0.46
0.2
0
-0.62
-0.18
-0.04
0.04
-0.06
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.104

> <PUBCHEM_SHAPE_VOLUME>
112.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM020532: Indan-5-ol

Structure for CHEM020532: Indan-5-ol