68295
  -OEChem-04252417162D

 12 11  0     0  0  0  0  0  0999 V2000
    5.1350    0.5000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0135   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68295

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
28

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAgCAAACBSigAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-diiodopropan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-diiodo-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,3-diiodopropan-2-ol

> <PUBCHEM_IUPAC_NAME>
1,3-diiodopropan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(iodanyl)propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-diiodopropan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6I2O/c4-1-3(6)2-5/h3,6H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
DNKPFCQEGBJJTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
311.85081

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6I2O

> <PUBCHEM_MOLECULAR_WEIGHT>
311.89

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CI)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CI)O)I

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.85081

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$