132317240
  -OEChem-06192423272D

 27 28  0     0  0  0  0  0  0999 V2000
    2.0000    2.4571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5731    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1589    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205    0.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7205   -0.1884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAABYAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADQDBmAQwAIMAAACIAiFSEACCAAAgAAAIiAAIAMgIICKAkRGEIAAghgCIiIcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-phenylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-phenyl-1-azetidinyl)-2-propen-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-phenylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
1-(3-phenylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-phenylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-phenylazetidin-1-yl)prop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO/c1-2-12(14)13-8-11(9-13)10-6-4-3-5-7-10/h2-7,11H,1,8-9H2

> <PUBCHEM_IUPAC_INCHIKEY>
BNHYATAMWMSJDP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
187.099714038

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO

> <PUBCHEM_MOLECULAR_WEIGHT>
187.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC(=O)N1CC(C1)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC(=O)N1CC(C1)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.099714038

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  13  8
6  8  8
6  9  8
8  10  8
9  11  8

$$$$
