ContaminantDB: Showing structure for CHEM011089: 4-Hydroxy-alpha-methylbenzyl alcohol

102803
  -OEChem-10181905443D

20 20  0     1  0  0  0  0  0999 V2000
   -2.7090   -0.1303    1.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4490   -0.2368   -0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.3697   -0.0080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6777    0.2093   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.3340   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1143   -1.0656    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338   -0.3573   -1.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5322    1.1839   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725   -1.2158    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958   -0.0910   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    1.4302   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2782    2.3339   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -1.9538    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -1.4444   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4294   -0.0289   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -0.1605   -1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1626    2.0680   -0.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -2.2114    0.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.1910    1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.6434   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102803

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.08
12 0.15
13 0.15
17 0.15
18 0.15
19 0.4
2 -0.53
20 0.45
3 0.42
4 -0.14
5 -0.15
6 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001919300000002

> <PUBCHEM_MMFF94_ENERGY>
23.6215

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411136931094748294
10857977 72 18187365445316757433
12032990 46 18336555932244033258
12138202 97 16877929547603010659
12897270 3 18336255791112315293
12932764 1 18060700571988977313
14128692 85 17988348382049586311
14325111 11 18410854390750065284
16945 1 18409167709990528726
20201158 50 18187080629024386267
21040471 1 18265897054261328148
23402655 69 18193538001365638517
23552423 10 18045505205550697950
2748010 2 18120940769934005606
29004967 10 18261398823116185529
5084963 1 18201710786535859501

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.34
1.25
0.85
0.13
0.09
-0.02
-0.39
0.24
-0.39
0.02
0.7
-0.06
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
399.213

> <PUBCHEM_SHAPE_VOLUME>
112.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011089: 4-Hydroxy-alpha-methylbenzyl alcohol

Structure for CHEM011089: 4-Hydroxy-alpha-methylbenzyl alcohol