67128705
  -OEChem-05042400442D

 62 63  0     1  0  0  0  0  0999 V2000
    9.1360    7.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    6.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.3700    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1360    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.8700    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    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.6200    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
    0.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.4900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8806    2.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8480    2.9069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    1.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    5.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7140    7.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0940    6.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    8.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1951    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    8.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 50  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  3 60  1  0  0  0  0
  4 26  1  0  0  0  0
  4 61  1  0  0  0  0
  5 32  1  0  0  0  0
  5 62  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 29  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 55  1  0  0  0  0
 28 31  2  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67128705

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADQSAmAAyDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJzKCFRKAcAAlwBUImAeI6PSO4AABCAAAAADAAAIQAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol;2-(4-isobutylphenyl)propanoic acid

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol;2-[4-(2-methylpropyl)phenyl]propanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(E)-2-(4-hydroxyphenyl)vinyl]resorcinol;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C13H18O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h1-9,15-17H;4-7,9-10H,8H2,1-3H3,(H,14,15)/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
HMIVOZCEEHEJSD-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
434.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C27H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  15  8
11  16  8
12  17  3
13  15  8
14  16  8
19  23  8
19  24  8
20  27  8
20  28  8
23  26  8
24  25  8
25  29  8
26  29  8
27  30  8
28  31  8
30  32  8
31  32  8
8  13  8
8  14  8

$$$$