641376
  -OEChem-09272320502D

 41 43  0     0  0  0  0  0  0999 V2000
    7.2764   -1.6887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    0.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3600   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3600   -0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600   -0.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.4666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500    0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0500   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800   -0.8840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800   -2.6160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4800    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641376

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEgB9AAAGgAACAAADASAmAAyBsAABkCIAqBSAAACCAAkIAAAiAEGCMgMJzaGNRqCeWCl4BUIuYfK7PzOIAADCAAIAABAAAYQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[6-hydroxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[6-hydroxy-5-(3-methylbut-2-enyl)-2-benzofuranyl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[6-hydroxy-5-(3-methylbut-2-enyl)-1-benzofuran-2-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[5-(3-methylbut-2-enyl)-6-oxidanyl-1-benzofuran-2-yl]benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[6-hydroxy-5-(3-methylbut-2-enyl)benzofuran-2-yl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18O4/c1-11(2)3-4-12-5-13-8-18(23-19(13)10-17(12)22)14-6-15(20)9-16(21)7-14/h3,5-10,20-22H,4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WBSCSIABHGPAMC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
310.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC1=C(C=C2C(=C1)C=C(O2)C3=CC(=CC(=C3)O)O)O)C

> <PUBCHEM_CACTVS_TPSA>
73.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1  10  8
1  7  8
10  11  8
12  13  8
14  17  8
14  18  8
17  20  8
18  19  8
19  21  8
20  21  8
5  11  8
5  7  8
5  8  8
6  12  8
6  8  8
7  13  8

$$$$