ContaminantDB: Showing structure for CHEM020698: 5-Hydroxy-1-tetralone

119921
  -OEChem-10091915033D

22 23  0     0  0  0  0  0  0999 V2000
    2.4239   -1.7104    0.0685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4856    1.7330    0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    1.9049    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    1.8127   -0.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.5908    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395    0.6764    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.6288    0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129   -0.6455    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674    0.5748    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -1.8392   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -0.6322   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7652   -1.8365   -0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    2.6947   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    2.1888    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.6459   -1.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2855    2.7597   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    0.8719    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055    0.5842   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505   -2.7919   -0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5493   -0.6490   -0.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3078   -2.7755   -0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4350    1.5230    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  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  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119921

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 -0.15
11 -0.15
12 -0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.45
3 0.14
5 -0.14
6 0.06
7 0.09
8 0.42
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
6 3 4 5 6 7 8 rings
6 5 7 9 10 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>
35

> <PUBCHEM_CONFORMER_ID>
0001D47100000001

> <PUBCHEM_MMFF94_ENERGY>
24.5096

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122626050354641155
11206711 2 18266179624259520941
12382932 28 18341040865874821048
12423570 1 12677736794846363624
12524768 44 18341897329361017006
12897270 3 18122062280057217677
16945 1 18267022949625140707
17990270 104 18410574002589965090
193761 8 18410856602600012037
19973954 147 18410013272902462255
20511035 2 18272080591591479790
21040471 1 18411701001834394656
21501502 16 18410293652651865487
2334 1 18411138043206441323
23552423 10 18262800786435975718
23559900 14 18271534092417947894
241688 4 18337670793852531064
2748010 2 18411136900745147223
2897 32 18192713564447975204
5084963 1 18201999932355906947
5255222 1 18268146650730637729
528886 8 18267017267399303993
63268167 104 18410012143304984057
66348 1 18411136917930278020
7364860 26 18271246122791159220

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.63
2.34
0.63
0.09
0.05
-0.01
0.03
-0.03
-0.01
-0.02
0.04
0.03
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
508.056

> <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 CHEM020698: 5-Hydroxy-1-tetralone

Structure for CHEM020698: 5-Hydroxy-1-tetralone