70827800
  -OEChem-05052402482D

 34 34  0     1  0  0  0  0  0999 V2000
    4.5981    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70827800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
215

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAgIAAIiAEGCIgNNjKENRqCeCCkwBELqAeIzLDOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(2-hydroxy-1-methyl-ethoxy)phenyl]butan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(1-hydroxypropan-2-yloxy)phenyl]-2-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(1-hydroxypropan-2-yloxy)phenyl]butan-2-one

> <PUBCHEM_IUPAC_NAME>
1-[3-(1-hydroxypropan-2-yloxy)phenyl]butan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(1-oxidanylpropan-2-yloxy)phenyl]butan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(2-hydroxy-1-methyl-ethoxy)phenyl]butan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O3/c1-3-12(15)7-11-5-4-6-13(8-11)16-10(2)9-14/h4-6,8,10,14H,3,7,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
DLFNJVNXUFXGGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
222.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C13H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
222.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)CC1=CC(=CC=C1)OC(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)CC1=CC(=CC=C1)OC(C)CO

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
11  15  8
13  15  8
4  12  3
5  11  8
5  8  8
7  13  8
7  8  8

$$$$