8998
  -OEChem-02210614292D

 18 17  0     1  0  0  0  0  0999 V2000
    2.5369   -0.2500    0.0000 O   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
    4.2690   -0.2500    0.0000 C   0  0  3  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  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    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
    5.1350    1.2500    0.0000 O   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
    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
    4.8059   -0.5600    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
    5.6025   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    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
    5.6719    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8998

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgAAAACgAACAAAAAAAAAAAAAAAAAAAAAAAAEAEAAAAAAAAFAEAAAAEAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
butane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_NAME>
butane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butane-1,2,3,4-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butane-1,2,3,4-tetrol

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2

> <PUBCHEM_CACTVS_XLOGP>
-2.058

> <PUBCHEM_OPENEYE_MF>
C4H10O4

> <PUBCHEM_OPENEYE_MW>
122.12

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(CO)O)O)O

> <PUBCHEM_CACTVS_TPSA>
80.92

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
272831

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST

> <PUBCHEM_EXT_DATASOURCE_REGID>
2319-57-5

> <PUBCHEM_SUBSTANCE_COMMENT>
NIST/EPA/NIH Mass Spectral Library

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2,3,4-Butanetetrol, [S-(R*,R*)]-
Erythritol
l-Threitol
1,2,3,4-Butanetetrol
2319-57-5

> <PUBCHEM_GENERIC_REGISTRY_NAME>
2319-57-5

> <PUBCHEM_XREF_EXT_ID>
2319-57-5

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nist.gov/srd/nist1a.htm

> <PUBCHEM_CID_ASSOCIATIONS>
8998  1

> <PUBCHEM_BONDANNOTATIONS>
3  7  3
4  8  3

$$$$