439216
  -OEChem-01030815232D

 17 17  0     1  0  0  0  0  0999 V2000
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
439216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
225

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAAGQGAAAAAAAAAAAAIGIAACCABgAwCAEQAAMFyIQAAAnAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-2,6-dioxohexahydropyrimidine-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4S)-2,6-dioxo-4-hexahydropyrimidinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-2,6-dioxo-1,3-diazinane-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-2,6-diketohexahydropyrimidine-4-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m0/s1/f/h6-7,9H

> <PUBCHEM_CACTVS_XLOGP>
-3.8

> <PUBCHEM_EXACT_MASS>
158.032757

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
158.11214

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NC(=O)NC1=O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H](NC(=O)NC1=O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
95.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.032757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
26738150

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
DOR

> <PUBCHEM_EXT_DATASOURCE_REGID>
59956.5

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2Z2A
Thr109gly Dihydroorotase From E. Coli
Hydrolase
Thr109gly Dihydroorotase From E. Coli Tim Barrel, Hydrolase Mol_id: 1; Molecule: Dihydroorotase; Chain: A, B; Synonym: Dhoase; Ec: 3.5.2.3; Engineered: Yes; Mutation: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
DOR

> <PUBCHEM_XREF_EXT_ID>
59956.5

> <PUBCHEM_NCBI_MMDB_ID>
59956

> <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=59956

> <PUBCHEM_CID_ASSOCIATIONS>
439216  1

> <PUBCHEM_BONDANNOTATIONS>
7  11  6

$$$$