155887975
  -OEChem-04292400032D

 28 28  0     1  0  0  0  0  0999 V2000
    5.0298   -0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330    1.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    0.0663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -2.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4019    2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.8983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3909    1.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4118   -0.2427    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7208   -1.1938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7208   -1.1938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8086    1.1541    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3086   -2.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031    1.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    0.3696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332   -1.0968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    1.6557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7514   -2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795   -2.5988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    0.4536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3604    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0164    1.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3852   -2.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7663    2.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -2.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0075    1.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  8  2  1  1  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155887975

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAACQAAFAAAHAAHA4CQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)tetrahydrofuran-2,3,4-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(1,2-dihydroxyethyl)-5-(hydroxymethyl)oxolane-2,3,4-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[1,2-bis(oxidanyl)ethyl]-5-(hydroxymethyl)oxolane-2,3,4-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(1,2-dihydroxyethyl)-5-methylol-tetrahydrofuran-2,3,4-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H14O7/c8-1-3-5(11)6(12)7(13,14-3)4(10)2-9/h3-6,8-13H,1-2H2/t3?,4?,5?,6?,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NSQDEHXIGIPNHO-VICYTKJSSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
210.07395278

> <PUBCHEM_MOLECULAR_FORMULA>
C7H14O7

> <PUBCHEM_MOLECULAR_WEIGHT>
210.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1C(C(C(O1)(C(CO)O)O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1C(C([C@@](O1)(C(CO)O)O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.07395278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
11  13  3
8  2  5
9  3  3
10  4  3
12  5  3

$$$$
