25189493
  -OEChem-04262416342D

 46 46  0     0  0  0  0  0  0999 V2000
    6.5380    4.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.2275    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
    9.1360    4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    4.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    4.2275    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
    8.7375    3.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5346    3.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4006    5.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036    5.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6686    5.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8715    5.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5581    3.6906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4050    3.9175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1781    4.7645    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
    6.0010    4.4175    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 10  1  0  0  0  0
  1 43  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  1  0  0  0  0
  4 45  1  0  0  0  0
  5 24  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25189493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASAmAAyDoAAAgCIAiDSCAACAAAgIAAIiAEGCIgIJzKCERKAcAAlwBUImAeI4BQOIAABCAAAAABAAAIQAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12O3.C5H10O2/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11;1-2-3-4-5(6)7/h1-9,15-17H;2-4H2,1H3,(H,6,7)/b2-1+;

> <PUBCHEM_IUPAC_INCHIKEY>
QOTPPDRRPFOGKC-TYYBGVCCSA-N

> <PUBCHEM_EXACT_MASS>
330.14672380

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22O5

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

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

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

> <PUBCHEM_CACTVS_TPSA>
98

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.14672380

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  19  8
12  20  8
15  18  8
16  17  8
17  21  8
18  21  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$