70397497
  -OEChem-05072417592D

 47 47  0     1  0  0  0  0  0999 V2000
    8.2700    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5380    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9180    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9820    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 41  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 46  1  0  0  0  0
  4 19  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70397497

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
268

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJzKCFRKAcAAlwBUImAeI6OSOwAAACAAAAACAAAAQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,3-diol;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-isobutylphenyl)propionic acid;resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C6H6O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;7-5-2-1-3-6(8)4-5/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-4,7-8H

> <PUBCHEM_IUPAC_INCHIKEY>
PJAZDYSCSKUQLK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
316.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
316.4

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  3
12  14  8
13  15  8
18  20  8
18  21  8
19  20  8
19  22  8
21  23  8
22  23  8
7  12  8
7  13  8
8  14  8
8  15  8

$$$$