ContaminantDB: Showing structure for CHEM014314: Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene

560790
  -OEChem-10091910383D

8  7  0     0  0  0  0  0  0999 V2000
    0.7405    1.5919    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    0.1062   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -0.6194    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195   -0.9708   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -1.7179    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5491   -0.6269   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -2.0444   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
560790

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.14
2 -0.57
3 0.15
4 0.5
5 -0.3
6 0.06
7 0.15
8 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00088E9600000001

> <PUBCHEM_MMFF94_ENERGY>
3.6805

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222931678284941410
16714656 1 18053110527411296966
20096714 4 18196093471702623781
21015797 1 8860460095150700822
21040471 1 17834113430590888896
29004967 10 18336551529628170522
5943 1 10800963067360705832

> <PUBCHEM_SHAPE_MULTIPOLES>
98.9
1.94
1.46
0.61
0.71
0.53
0
-0.22
0
-0.66
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
170.668

> <PUBCHEM_SHAPE_VOLUME>
66.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM014314: Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene

Structure for CHEM014314: Phenol, 4-methyl-, reaction products with dicyclopentadiene and isobutylene