24849532
  -OEChem-10101305022D

 32 33  0     0  0  0  0  0  0999 V2000
    6.8671    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  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>
24849532

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
4-[2-(2,4-dihydroxyphenyl)ethyl]benzene-1,3-diol

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-(2,4-dihydroxyphenyl)ethyl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14O4/c15-11-5-3-9(13(17)7-11)1-2-10-4-6-12(16)8-14(10)18/h3-8,15-18H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
WKIFTWPZTZUMRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
246.089209

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14O4

> <PUBCHEM_MOLECULAR_WEIGHT>
246.25856

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1O)O)CCC2=C(C=C(C=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1O)O)CCC2=C(C=C(C=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.089209

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
45

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  18  8
16  17  8
7  12  8
7  9  8
8  10  8
8  11  8
9  13  8

$$$$