70588907
  -OEChem-04162417482D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3301   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70588907

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIwBoAABgCIAqBSAAICCAAkIAAIiAFGCMgMNjKENRqCeSClwBEIqYeIzKDOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxidanyl-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-[4-(3-phenoxypropoxy)phenyl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O4/c18-13-17(19)14-7-9-16(10-8-14)21-12-4-11-20-15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
YNPCNAJHHDZUPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
286.12050905

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
286.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C(=O)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C(=O)CO

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.12050905

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
11  13  8
14  16  8
14  17  8
16  19  8
17  20  8
19  21  8
20  21  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$