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>
3630

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00337

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.3.1.14
Is a reactant or product of enzyme EC 1.3.1.15
Is a reactant or product of enzyme EC 1.3.3.1
Is a reactant or product of enzyme EC 1.3.99.11
Is a reactant or product of enzyme EC 3.5.2.3

> <PUBCHEM_SUBSTANCE_SYNONYM>
(S)-4,5-Dihydroorotate
(S)-Dihydroorotate
5988-19-2
C00337
Dihydro-L-orotic acid
L-Dihydroorotate
L-Dihydroorotic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
5988-19-2

> <PUBCHEM_XREF_EXT_ID>
C00337

> <PUBCHEM_GENBANK_PROTEIN_ID>
2098351
2098352
3660331
3660332
10835815
10835816
13096500
13096501
13096502
13096503
13096504
13096505
14719683
14719684
24987242
24987243
24987244
24987245
34809590
34809591
34809592
34809593
34809594
34809595
34809596
34809597
34809598
34809599
34809600
34809601
34810495
34810496
47169292
47169293
47169294
66360533
66360534
73536332
73536333
73536334
75765261
78101521
82407993
82407994
82407995
82407996
114793547
114793548
114793574
114793575
114793576

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00337

> <PUBCHEM_CID_ASSOCIATIONS>
439216  1

> <PUBCHEM_BONDANNOTATIONS>
7  11  6

$$$$