264
  -OEChem-01300816222D

 14 13  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    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
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    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
    4.7365   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
264

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
49.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
butyric acid

> <PUBCHEM_IUPAC_CAS_NAME>
butyric acid

> <PUBCHEM_IUPAC_NAME>
butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
0.7

> <PUBCHEM_EXACT_MASS>
88.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
88.10512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
26715116

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
BUA

> <PUBCHEM_EXT_DATASOURCE_REGID>
52905.5

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2CZ1
Photo-Activation State Of Fe-Type Nhase With N-Ba In Anaerobic Condition
Lyase
Photo-Activation State Of Fe-Type Nhase With N-Ba In Anaerobic Condition Cysteine-Sulfinic Acid, Cysteine-Sulfenic Acid, Post- Translational Modification, Nitrile, Hydration, Non-Hem Iron, Photo-Reactive, Structural Genomics, Nppsfa, National Project On Protein Structural And Functional Analyses, Riken Structural GenomicsPROTEOMICS INITIATIVE, RSGI Mol_id: 1; Molecule: Nitrile Hydratase Subunit Alpha; Chain: A; Synonym: Nitrilase, Nhase; Ec: 4.2.1.84; Mol_id: 2; Molecule: Nitrile Hydratase Subunit Beta; Chain: B; Synonym: Nitrilase, Nhase; Ec: 4.2.1.84

> <PUBCHEM_SUBSTANCE_SYNONYM>
BUA

> <PUBCHEM_XREF_EXT_ID>
52905.5

> <PUBCHEM_NCBI_MMDB_ID>
52905

> <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=52905

> <PUBCHEM_CID_ASSOCIATIONS>
264  1

$$$$