9942117
  -OEChem-05201313042D

 11 11  0     0  0  0  0  0  0999 V2000
    4.3060    0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -0.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332    0.0908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9260   -0.1464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860    0.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9942117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
31.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAABIAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
oxetan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
3-oxetanol

> <PUBCHEM_IUPAC_NAME>
oxetan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
oxetan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
oxetan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
QMLWSAXEQSBAAQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
74.036779

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
74.07854

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CO1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CO1)O

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.036779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$