5320349
  -OEChem-01282301272D

 49 50  0     1  0  0  0  0  0999 V2000
    7.7331    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  2  0  0  0  0
 14 39  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5320349

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMkwBELuAeAwPAOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-hydroxy-7-phenyl-heptyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_NAME>
4-(3-hydroxy-7-phenylheptyl)-2-methoxyphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methoxy-4-(3-oxidanyl-7-phenyl-heptyl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-hydroxy-7-phenyl-heptyl)-2-methoxy-phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26O3/c1-23-20-15-17(12-14-19(20)22)11-13-18(21)10-6-5-9-16-7-3-2-4-8-16/h2-4,7-8,12,14-15,18,21-22H,5-6,9-11,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DHUCMVAZNHOIPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.1

> <PUBCHEM_EXACT_MASS>
314.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
314.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)CCC(CCCCC2=CC=CC=C2)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)CCC(CCCCC2=CC=CC=C2)O)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.18819469

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  1  3
11  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  22  8

$$$$
