31257
  -OEChem-08130916302D

 12 11  0     0  0  0  0  0  0999 V2000
    3.4030    0.0670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
31257

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAOABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgQACAAAAACEwACACAAAAoIIAACQCHBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_NAME>
2-sulfoacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-sulfoethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-sulfoacetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4O5S/c3-2(4)1-8(5,6)7/h1H2,(H,3,4)(H,5,6,7)

> <PUBCHEM_NIST_INCHIKEY>
AGGIJOLULBJGTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.3

> <PUBCHEM_EXACT_MASS>
139.977944

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
140.11516

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)O)S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)O)S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
139.977944

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
46530340

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
62124.6

> <PUBCHEM_MMDB_MOLECULE_NAME>
SAT

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2RKE
The Structure Of Rat Cytosolic Pepck In Complex With Sulfoacetate.
Lyase
The Structure Of Rat Cytosolic Pepck In Complex With Sulfoacetate. Kinase, Gluconeogenesis, Lyase, Cytoplasm, Decarboxylase, Gtp-Binding, Nucleotide-Binding Mol_id: 1; Molecule: Phosphoenolpyruvate Carboxykinase, Cytosolic [gtp]; Chain: A; Synonym: Phosphoenolpyruvate Carboxylase, Pepck-C; Ec: 4.1.1.32; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
SAT

> <PUBCHEM_XREF_EXT_ID>
62124.6

> <PUBCHEM_NCBI_MMDB_ID>
62124

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=62124

> <PUBCHEM_CID_ASSOCIATIONS>
31257  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$