649
  -OEChem-02040815592D

 14 14  0     0  0  0  0  0  0999 V2000
    5.4641   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAACADBgAQBAALAAAAIAAEQEAAAAAAAAAAAAIEIAACAAAgAQAAEAAAIFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hexahydropyrimidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
hexahydropyrimidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1,3-diazinane-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-diazinane-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dihydrouracil

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H

> <PUBCHEM_CACTVS_XLOGP>
-1.2

> <PUBCHEM_EXACT_MASS>
114.042927

> <PUBCHEM_MOLECULAR_FORMULA>
C4H6N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
114.10264

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CNC(=O)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CNC(=O)NC1=O

> <PUBCHEM_CACTVS_TPSA>
58.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
114.042927

> <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>
5

> <PUBCHEM_SUBSTANCE_ID>
10322860

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
DUC

> <PUBCHEM_EXT_DATASOURCE_REGID>
38337.13

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2FVK
Crystal Structure Of Dihydropyrimidinase From Saccharomyces Kluyveri In Complex With The Substrate Dihydrouracil
Hydrolase
Crystal Structure Of Dihydropyrimidinase From Saccharomyces Kluyveri In Complex With The Substrate Dihydrouracil BetaALPHA BARREL, BETA SANDWICH Mol_id: 1; Molecule: Dihydropyrimidinase; Chain: A, B, C, D; Ec: 3.5.2.2; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
DUC

> <PUBCHEM_XREF_EXT_ID>
38337.13

> <PUBCHEM_NCBI_MMDB_ID>
38337

> <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=38337

> <PUBCHEM_CID_ASSOCIATIONS>
649  1

$$$$