10442
  -OEChem-11140711562D

 13 12  0     0  0  0  0  0  0999 V2000
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
12.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propane-1,3-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2

> <PUBCHEM_CACTVS_XLOGP>
-0.9

> <PUBCHEM_EXACT_MASS>
76.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
76.09442

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)CO

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
76.05243

> <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_SUBSTANCE_ID>
153726

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000504632

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,3-Dihydroxypropane
1,3-PROPANEDIOL
1,3-Propylene glycol
1,3-Propylenediol
2-(Hydroxymethyl)ethanol
2-Deoxyglycerol
4-01-00-02493 (Beilstein Handbook Reference)
504-63-2
757125-93-2
AI3-01851
BRN 0969155
EINECS 207-997-3
NSC 65426
PG
Trimethylene glycol
beta-Propylene glycol
omega-Propanediol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
504-63-2
757125-93-2

> <PUBCHEM_XREF_EXT_ID>
000504632

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000504632

> <PUBCHEM_CID_ASSOCIATIONS>
10442  1

$$$$