268475
 OpenBabel05082101102D

 33 34  0  0  0  0  0  0  0  0999 V2000
    2.8660    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  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>
268475

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
228

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgAAAAAADAzhmAYywIMABACIAqRSQACCAAAlAgAIiAEIZMgKIDLAlZGHIQhggADYyYcYiYCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-morpholinophenyl)propan-1-one

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-morpholinyl)phenyl]-1-propanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-morpholin-4-ylphenyl)propan-1-one

>  <PUBCHEM_IUPAC_NAME>
1-(4-morpholin-4-ylphenyl)propan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-morpholin-4-ylphenyl)propan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-morpholinophenyl)propan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H17NO2/c1-2-13(15)11-3-5-12(6-4-11)14-7-9-16-10-8-14/h3-6H,2,7-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZEFQETIGOMAQDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
219.125929

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H17NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
219.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=CC=C(C=C1)N2CCOCC2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=CC=C(C=C1)N2CCOCC2

>  <PUBCHEM_CACTVS_TPSA>
29.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.125929

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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  13  8
11  12  8
11  13  8
8  10  8
8  9  8
9  12  8

$$$$
