325888
  -OEChem-05191316162D

 18 18  0     1  0  0  0  0  0999 V2000
    4.5388   -1.4830    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.8649    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.6420    0.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8633    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.3933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.5726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.4687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    1.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  4 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
325888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
233

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAIAEAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGghACCABjESIgAACAAAAARCAQABCAIAAAAAgAAAAAAAAACgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-2-hydroxy-5,5-dimethyl-1,2$l^{5}-oxaphosphole 2-oxide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-2-hydroxy-5,5-dimethyl-1,2$l^{5}-oxaphosphole 2-oxide

> <PUBCHEM_IUPAC_NAME>
4-bromo-2-hydroxy-5,5-dimethyl-1,2$l^{5}-oxaphosphole 2-oxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-bromanyl-5,5-dimethyl-2-oxidanyl-1,2$l^{5}-oxaphosphole 2-oxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-2-hydroxy-5,5-dimethyl-1,2$l^{5}-oxaphosphole 2-oxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H8BrO3P/c1-5(2)4(6)3-10(7,8)9-5/h3H,1-2H3,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
AFCJTHYLWFFJSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
225.939443

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8BrO3P

> <PUBCHEM_MOLECULAR_WEIGHT>
226.992982

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(=CP(=O)(O1)O)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(=CP(=O)(O1)O)Br)C

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
225.939443

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$