6912
 OpenBabel05082101102D

 22 21  0  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  3  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
    5.6720   -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
    4.8059    0.5600    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
    7.2656   -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
    3.8015   -0.7249    0.0000 H   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
    6.5380    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    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
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  2  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8  3  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6912

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
76.1

>  <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_MARKUP>
(2<I>S</I>,4<I>R</I>)-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_IUPAC_INCHI>
InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5?

>  <PUBCHEM_IUPAC_INCHIKEY>
HEBKCHPVOIAQTA-NGQZWQHPSA-N

>  <PUBCHEM_XLOGP3>
-2.5

>  <PUBCHEM_EXACT_MASS>
152.068473

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H12O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.15

>  <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

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.068473

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
7  2  5
8  3  5

$$$$
