NMPC 390-4-(4-Hydroxyphenyl)-but-3-en-2-one (66955279)
  -OEChem-11122313052D

 33 32  0     0  0  0  0  0  0999 V2000
    7.0749    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1170    5.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3439    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    6.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    4.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.6735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66955279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCIAqBSAAACAAAgIAAIiAAGCMgIJiKCERKAcAAkwBEImYeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-buten-2-one;(E)-4-(4-hydroxyphenyl)-3-buten-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
but-3-en-2-one;(<I>E</I>)-4-(4-hydroxyphenyl)but-3-en-2-one

> <PUBCHEM_IUPAC_NAME>
but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
but-3-en-2-one;(E)-4-(4-hydroxyphenyl)but-3-en-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H10O2.C4H6O/c1-8(11)2-3-9-4-6-10(12)7-5-9;1-3-4(2)5/h2-7,12H,1H3;3H,1H2,2H3/b3-2+;

> <PUBCHEM_IUPAC_INCHIKEY>
UEORHKOACIDJEM-SQQVDAMQSA-N

> <PUBCHEM_EXACT_MASS>
232.109944368

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C=C.CC(=O)C=CC1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C=C.CC(=O)/C=C/C1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.109944368

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  10  8
8  10  8

$$$$
