10335
  -OEChem-06191322222D

 22 22  0     0  0  0  0  0  0999 V2000
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
111

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAwPAO4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,5-trimethylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,5-trimethylphenol

> <PUBCHEM_IUPAC_NAME>
2,4,5-trimethylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,5-trimethylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,5-trimethylphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
VXSCPERJHPWROZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
136.088815

> <PUBCHEM_MOLECULAR_FORMULA>
C9H12O

> <PUBCHEM_MOLECULAR_WEIGHT>
136.19098

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1C)O)C

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.088815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2  3  8
2  5  8
3  6  8
4  5  8
4  7  8
6  7  8

$$$$