70629736
  -OEChem-04172422412D

 27 27  0     0  0  0  0  0  0999 V2000
    4.5981    2.3450    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70629736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
192

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAIAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACCAADASAmAAyBoAAARCAAiBCAAACAAAgIAAIiAAGCIgIJiKAERKAMAAkwBEIiAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_NAME>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(2-methylprop-1-enyl)phenyl] dihydrogen phosphite

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13O3P/c1-8(2)7-9-3-5-10(6-4-9)13-14(11)12/h3-7,11-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OIQNNOGHMNJCNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
212.06023127

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13O3P

> <PUBCHEM_MOLECULAR_WEIGHT>
212.18

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

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

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.06023127

> <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  11  8
10  12  8
5  8  8
5  9  8
8  11  8
9  12  8

$$$$