70597636
  -OEChem-04192423422D

 45 43  0     0  0  0  0  0  0999 V2000
    2.2690    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7759    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    5.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3740    6.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1050    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    7.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0859    8.2769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2389    8.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4659    7.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    9.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5079    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9109    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.0085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.9346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.1615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6949    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    2.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 37  1  0  0  0  0
  2 19  1  0  0  0  0
  2 45  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  3  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70597636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
170

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyCIAAAgCIAiDSCAACAAAgAAAIiAEAAMgINCKAERCAcAAggAAImYcAgIAOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylbut-2-enoic acid;o-xylene;propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-butenoic acid;2-propanol;1,2-xylene

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene

> <PUBCHEM_IUPAC_NAME>
2-methylbut-2-enoic acid;propan-2-ol;1,2-xylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethylbenzene;2-methylbut-2-enoic acid;propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylbut-2-enoic acid;o-xylene;propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10.C5H8O2.C3H8O/c1-7-5-3-4-6-8(7)2;1-3-4(2)5(6)7;1-3(2)4/h3-6H,1-2H3;3H,1-2H3,(H,6,7);3-4H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MISIDCZHPJOLSU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
266.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C16H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
266.38

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

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

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
15  16  1
4  5  8
4  6  8
5  7  8
6  10  8
7  11  8

$$$$