70995413
  -OEChem-05092414432D

 31 32  0     0  0  0  0  0  0999 V2000
    2.5369   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70995413

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOoAABCAAYAABAAAIQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(4-hydroxy-2-methyl-phenyl)methyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(4-hydroxy-2-methylphenyl)methyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(4-hydroxy-2-methylphenyl)methyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
4-[(4-hydroxy-2-methylphenyl)methyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2-methyl-4-oxidanyl-phenyl)methyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-hydroxy-2-methyl-benzyl)resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O3/c1-9-6-12(15)4-2-10(9)7-11-3-5-13(16)8-14(11)17/h2-6,8,15-17H,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UHCKDSWNMQRNNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
230.094294304

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O3

> <PUBCHEM_MOLECULAR_WEIGHT>
230.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)O)CC2=C(C=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)O)CC2=C(C=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
230.094294304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  16  8
13  14  8
15  17  8
16  17  8
5  7  8
5  8  8
6  11  8
6  9  8
7  10  8
8  13  8
9  15  8

$$$$