70479654
  -OEChem-04182423332D

 30 30  0     0  0  0  0  0  0999 V2000
    2.2690    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    6.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    9.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    8.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    3.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    2.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    8.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    9.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70479654

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
136

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4CQOAAAACAAIAAAAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3-diol;o-cresol

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3-diol;2-methylphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,3-diol;2-methylphenol

> <PUBCHEM_IUPAC_NAME>
benzene-1,3-diol;2-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3-diol;2-methylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
o-cresol;resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O.C6H6O2/c1-6-4-2-3-5-7(6)8;7-5-2-1-3-6(8)4-5/h2-5,8H,1H3;1-4,7-8H

> <PUBCHEM_IUPAC_INCHIKEY>
VSJSLPXIIKNTDZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
218.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
218.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1O.C1=CC(=CC(=C1)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1O.C1=CC(=CC(=C1)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  14  8
12  13  8
12  15  8
14  16  8
15  16  8
4  5  8
4  6  8
5  8  8
6  9  8
8  10  8
9  10  8

$$$$