10364
  DSViewer          3D                             0

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.8058   -2.0170    0.0061 O   0  0  0  0  0  0  0  0  0  1
    4.1426    2.3240    0.0457 C   0  0  0  0  0  0  0  0  0  2
    4.1493    0.8172    0.0277 C   0  0  0  0  0  0  0  0  0  3
    5.4353    2.8805   -0.5822 C   0  0  0  0  0  0  0  0  0  4
    2.8811    2.8691   -0.6535 C   0  0  0  0  0  0  0  0  0  5
    2.9994    0.1443    0.0252 C   0  0  0  0  0  0  0  0  0  6
    5.4219    0.0880    0.0186 C   0  0  0  0  0  0  0  0  0  7
    4.1619   -1.9802    0.0013 C   0  0  0  0  0  0  0  0  0  8
    3.0063   -1.3186    0.0105 C   0  0  0  0  0  0  0  0  0  9
    5.4273   -1.2437    0.0060 C   0  0  0  0  0  0  0  0  0 10
    4.1668   -3.4805   -0.0137 C   0  0  0  0  0  0  0  0  0 11
    4.1083    2.6470    1.0960 H   0  0  0  0  0  0  0  0  0 12
    5.4110    3.9700   -0.5596 H   0  0  0  0  0  0  0  0  0 13
    5.5137    2.5408   -1.6149 H   0  0  0  0  0  0  0  0  0 14
    6.2968    2.5251   -0.0168 H   0  0  0  0  0  0  0  0  0 15
    2.8944    3.9587   -0.6303 H   0  0  0  0  0  0  0  0  0 16
    1.9929    2.5060   -0.1364 H   0  0  0  0  0  0  0  0  0 17
    2.8630    2.5285   -1.6888 H   0  0  0  0  0  0  0  0  0 18
    2.0525    0.6842    0.0341 H   0  0  0  0  0  0  0  0  0 19
    6.3639    0.6364    0.0223 H   0  0  0  0  0  0  0  0  0 20
    6.3733   -1.7851   -0.0010 H   0  0  0  0  0  0  0  0  0 21
    5.1954   -3.8409   -0.0196 H   0  0  0  0  0  0  0  0  0 22
    3.6523   -3.8371   -0.9060 H   0  0  0  0  0  0  0  0  0 23
    3.6563   -3.8549    0.8736 H   0  0  0  0  0  0  0  0  0 24
    1.0531   -1.3755    0.0141 H   0  0  0  0  0  0  0  0  0 25
  1  9  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
  6 19  1  0  0  0
  7 10  2  0  0  0
  7 20  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  8 11  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>
10364

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carvacrol

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

> <PUBCHEM_IUPAC_INCHIKEY>
RECUKUPTGUEGMW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
150.104

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14O

> <PUBCHEM_MOLECULAR_WEIGHT>
150.218

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=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

$$$$
