62453
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    2.7940   -3.3302    0.0006 O   0  0  0  0  0  0  0  0  0  1
    2.7589    0.8556   -0.0001 C   0  0  0  0  0  0  0  0  0  2
    1.6111    0.1799   -0.0001 C   0  0  0  0  0  0  0  0  0  3
    4.0348    0.1336    0.0001 C   0  0  0  0  0  0  0  0  0  4
    2.7831   -1.9404    0.0004 C   0  0  0  0  0  0  0  0  0  5
    1.6238   -1.2844    0.0002 C   0  0  0  0  0  0  0  0  0  6
    4.0459   -1.1982    0.0003 C   0  0  0  0  0  0  0  0  0  7
    2.7445    2.3182   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    3.8899    2.9969   -0.0003 C   0  0  0  0  0  0  0  0  0  9
    0.6625    0.7168   -0.0002 H   0  0  0  0  0  0  0  0  0 10
    4.9741    0.6866    0.0001 H   0  0  0  0  0  0  0  0  0 11
    0.6846   -1.8375    0.0002 H   0  0  0  0  0  0  0  0  0 12
    4.9942   -1.7355    0.0005 H   0  0  0  0  0  0  0  0  0 13
    1.7949    2.8533   -0.0005 H   0  0  0  0  0  0  0  0  0 14
    1.8634   -3.6666    0.0005 H   0  0  0  0  0  0  0  0  0 15
    4.8399    2.4625   -0.0002 H   0  0  0  0  0  0  0  0  0 16
    3.8776    4.0868   -0.0005 H   0  0  0  0  0  0  0  0  0 17
  1  5  1  0  0  0
  1 15  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3 10  1  0  0  0
  4  7  2  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 12  1  0  0  0
  7 13  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62453

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
90.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-vinylphenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethenylphenol

> <PUBCHEM_IUPAC_NAME>
4-ethenylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethenylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-vinylphenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8O/c1-2-7-3-5-8(9)6-4-7/h2-6,9H,1H2

> <PUBCHEM_IUPAC_INCHIKEY>
FUGYGGDSWSUORM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
120.058

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
120.149

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CC1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  6  8
4  7  8
5  6  8
5  7  8

$$$$
