70599591
  -OEChem-05122415432D

 41 42  0     1  0  0  0  0  0999 V2000
    2.8660    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  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
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70599591

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGCMgNNjKENRqCOSCkwBELqYeIzODOoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(2-hydroxyethyloxy)phenyl]-2-phenyl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O3/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16(11-9-15)21-13-12-19/h3-11,17,19H,2,12-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
YMSCLZVDHNJXBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
284.14124450

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O3

> <PUBCHEM_MOLECULAR_WEIGHT>
284.3

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.14124450

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
11  15  8
12  17  8
13  18  8
14  19  8
15  19  8
16  17  8
16  18  8
4  5  3
6  10  8
6  11  8
8  12  8
8  13  8

$$$$