70133
  DSViewer          3D                             0

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.7603   -3.3849    0.0002 O   0  0  0  0  0  0  0  0  0  1
    2.7647    3.0444    0.0002 O   0  0  0  0  0  0  0  0  0  2
    2.5308    0.1181    0.0002 C   0  0  0  0  0  0  0  0  0  3
    3.6852    0.8173    0.0002 C   0  0  0  0  0  0  0  0  0  4
    2.5749   -1.3495    0.0002 C   0  0  0  0  0  0  0  0  0  5
    4.9604    0.0818    0.0003 C   0  0  0  0  0  0  0  0  0  6
    1.1713    0.7719    0.0002 C   0  0  0  0  0  0  0  0  0  7
    3.7370   -1.9957    0.0002 C   0  0  0  0  0  0  0  0  0  8
    3.7651    2.3181    0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.9838   -1.2481    0.0003 C   0  0  0  0  0  0  0  0  0 10
    5.1195    2.9681    0.0003 C   0  0  0  0  0  0  0  0  0 11
    1.6438   -1.9161    0.0001 H   0  0  0  0  0  0  0  0  0 12
    5.8994    0.6353    0.0003 H   0  0  0  0  0  0  0  0  0 13
    0.3981    0.0036    0.0001 H   0  0  0  0  0  0  0  0  0 14
    1.0661    1.3925   -0.8897 H   0  0  0  0  0  0  0  0  0 15
    1.0660    1.3925    0.8900 H   0  0  0  0  0  0  0  0  0 16
    5.9370   -1.7769    0.0003 H   0  0  0  0  0  0  0  0  0 17
    5.8920    2.1992    0.0003 H   0  0  0  0  0  0  0  0  0 18
    5.2252    3.5887    0.8902 H   0  0  0  0  0  0  0  0  0 19
    5.2253    3.5887   -0.8896 H   0  0  0  0  0  0  0  0  0 20
    4.6988   -3.6978    0.0002 H   0  0  0  0  0  0  0  0  0 21
  1  8  1  0  0  0
  1 21  1  0  0  0
  2  9  2  0  0  0
  3  4  2  0  0  0
  3  5  1  0  0  0
  3  7  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  5  8  2  0  0  0
  5 12  1  0  0  0
  6 10  2  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8 10  1  0  0  0
  9 11  1  0  0  0
 10 17  1  0  0  0
 11 18  1  0  0  0
 11 19  1  0  0  0
 11 20  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70133

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
154

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIzJDOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-2-methyl-phenyl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-2-methylphenyl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-2-methylphenyl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methyl-4-oxidanyl-phenyl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-2-methyl-phenyl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IAMNVCJECQWBLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
150.068

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
150.174

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
150.068

> <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>
21

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
3  4  8
3  5  8
4  6  8
5  8  8
6  10  8
8  10  8

$$$$
