6989
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.7323    0.8919    0.1594 O   0  0  0  0  0  0  0  0  0  1
    4.1751    2.4733    0.0204 C   0  0  0  0  0  0  0  0  0  2
    4.1234    0.9433   -0.0051 C   0  0  0  0  0  0  0  0  0  3
    5.6069    2.9610   -0.2883 C   0  0  0  0  0  0  0  0  0  4
    3.1793    3.1196   -0.9718 C   0  0  0  0  0  0  0  0  0  5
    2.9626    0.2520    0.0641 C   0  0  0  0  0  0  0  0  0  6
    5.3871    0.1997   -0.0871 C   0  0  0  0  0  0  0  0  0  7
    4.1436   -1.8686   -0.0260 C   0  0  0  0  0  0  0  0  0  8
    2.9922   -1.2119    0.0473 C   0  0  0  0  0  0  0  0  0  9
    5.3995   -1.1294   -0.0949 C   0  0  0  0  0  0  0  0  0 10
    4.1564   -3.3689   -0.0367 C   0  0  0  0  0  0  0  0  0 11
    3.8866    2.8077    1.0271 H   0  0  0  0  0  0  0  0  0 12
    5.6325    4.0504   -0.2677 H   0  0  0  0  0  0  0  0  0 13
    5.9059    2.6097   -1.2759 H   0  0  0  0  0  0  0  0  0 14
    6.2946    2.5676    0.4604 H   0  0  0  0  0  0  0  0  0 15
    3.2586    4.2050   -0.9117 H   0  0  0  0  0  0  0  0  0 16
    2.1638    2.8155   -0.7180 H   0  0  0  0  0  0  0  0  0 17
    3.4130    2.7944   -1.9855 H   0  0  0  0  0  0  0  0  0 18
    6.3288    0.7458   -0.1423 H   0  0  0  0  0  0  0  0  0 19
    2.0569   -1.7695    0.0956 H   0  0  0  0  0  0  0  0  0 20
    6.3464   -1.6662   -0.1526 H   0  0  0  0  0  0  0  0  0 21
    5.1851   -3.7235   -0.1006 H   0  0  0  0  0  0  0  0  0 22
    3.5936   -3.7314   -0.8969 H   0  0  0  0  0  0  0  0  0 23
    3.6998   -3.7432    0.8796 H   0  0  0  0  0  0  0  0  0 24
    1.0140    0.2101    0.1932 H   0  0  0  0  0  0  0  0  0 25
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  5  1  0  0  0
  2 12  1  0  0  0
  3  6  2  0  0  0
  3  7  1  0  0  0
  4 13  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  5 17  1  0  0  0
  5 18  1  0  0  0
  6  9  1  0  0  0
  7 10  2  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6989

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
120

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOwAABAAAIAACAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-5-methyl-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
5-methyl-2-propan-2-ylphenol

> <PUBCHEM_IUPAC_NAME>
5-methyl-2-propan-2-ylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methyl-2-propan-2-yl-phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
thymol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MGSRCZKZVOBKFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C(C)C)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.104

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  9  8
7  10  8
8  10  8
8  9  8

$$$$
