6912
  -OEChem-09270614462D

 22 21  0     1  0  0  0  0  0999 V2000
    5.1350   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    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
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -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
    4.5981   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.5600    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
    8.2700   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.5600    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
    3.8015   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 11  1  0  0  0  0
  7  2  1  1  0  0  0
  2 13  1  0  0  0  0
  8  3  1  1  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAAAQAAFAAABAADAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,4R)-pentane-1,2,3,4,5-pentol

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+

> <PUBCHEM_CACTVS_XLOGP>
-2.782

> <PUBCHEM_CACTVS_EXACT_MASS>
152.068

> <PUBCHEM_OPENEYE_MF>
C5H12O5

> <PUBCHEM_OPENEYE_MW>
152.146

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(C(CO)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@H](C([C@H](CO)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
101.15

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
152.068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
841607

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BIND

> <PUBCHEM_EXT_DATASOURCE_REGID>
1175

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2,3,4,5-Pentanepentol
488-81-3
Adonit
Adonite
Adonitol
Adonitol (7CI)
D-ribitol
Pentitol
Ribitol (6CI,8CI,9CI)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
488-81-3

> <PUBCHEM_XREF_EXT_ID>
1175

> <PUBCHEM_PUBMED_ID>
350825

> <PUBCHEM_EXT_DATASOURCE_URL>
http://bind.ca

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.bind.ca/Action?pg=3001&butval=search&identifier=smallmoleculeid&searchterm=1175

> <PUBCHEM_CID_ASSOCIATIONS>
6912  1

> <PUBCHEM_BONDANNOTATIONS>
6  1  5
7  2  5
8  3  5

$$$$