14413051
  -OEChem-04242409022D

 20 21  0     0  0  0  0  0  0999 V2000
    2.8660   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    2.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14413051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
222

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADASAmAIyBoAABACIAqBSAAACCAAgIAAIiAEGCMgMJjKENRqAMCAkwBEIqYeIyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methoxyphenyl)cycloprop-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methoxyphenyl)-1-cycloprop-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methoxyphenyl)cycloprop-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
2-(4-methoxyphenyl)cycloprop-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methoxyphenyl)cycloprop-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methoxyphenyl)cycloprop-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H8O2/c1-12-8-4-2-7(3-5-8)9-6-10(9)11/h2-6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
MSMSULYFCIEBSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
160.052429494

> <PUBCHEM_MOLECULAR_FORMULA>
C10H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
160.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=CC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=CC2=O

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
160.052429494

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3  5  8
3  6  8
4  7  8
4  8  8
5  6  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
