279
  -OEChem-02070814382D

 20 19  0     1  0  0  0  0  0999 V2000
    2.5369    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
214

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCALAAgAIAACQGAAAAAAAAAAAAIGIAACCABgAACAEQAAGFgIQAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ureidobutanedioic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-ureidobutanedioic acid

> <PUBCHEM_IUPAC_NAME>
2-(carbamoylamino)butanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminocarbonylamino)butanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ureidosuccinic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/f/h7-8,10H,6H2

> <PUBCHEM_CACTVS_XLOGP>
-4.3

> <PUBCHEM_EXACT_MASS>
176.043321

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
176.12742

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)NC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)NC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.043321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
2198

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
BioCyc

> <PUBCHEM_EXT_DATASOURCE_REGID>
CARBAMYUL-L-ASPARTATE

> <PUBCHEM_SUBSTANCE_COMMENT>
TYPES - Amino-Acid-Derivatives
Is a reactant or product of enzyme EC 2.1.3.2
Is a reactant or product of enzyme EC 3.5.2.3
Invalid GenBank ID: 131737
Invalid GenBank ID: 730435

> <PUBCHEM_SUBSTANCE_SYNONYM>
16649-79-9
CARBAMYUL-L-ASPARTATE
N-carbamoyl-L-aspartate
carbamoyl-L-aspartate
carbamoyl-aspartate
carbamyl-L-aspartate
carbamyl-aspartate
carbamyul-aspartate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
16649-79-9

> <PUBCHEM_XREF_EXT_ID>
CARBAMYUL-L-ASPARTATE

> <PUBCHEM_PUBMED_ID>
364472
1908015
1939236
6302686
6350607
6377306
11125071

> <PUBCHEM_GENBANK_PROTEIN_ID>
131716
229664
229665
229666
229667
229685
229687
230425
230426
230427
230428
230430
230808
230809
230810
230811
230953
230954
230955
230956
231113
231115
231193
231194
231195
231196
231243
231244
231245
231246
231282
231284
231286
231288
494498
494499
494500
494501
494502
494503
494504
494505
494506
494507
494508
494509
494510
494511
494512
494513
494514
494515
494516
494517
494518
494519
494520
494521
494522
494523
494524
494525
494526
494527
494528
494529
494530
494531
494532
494533
576418
576419
576424
576425
640095
809198
809199
3891867
3891868
3891869
3891870
5822587
5822588
11513487
11513488
11513489
11513490
11513494
11513495
11513496
11513497
14278212
14278213
14278214
14278215
14719683
14719684
16129025
16132066
16132067
21730915
21730916
47169156
47169157
47169158
47169159
51247732
51247733
51247734
51247735
51247738
51247739
51247740
51247741
51247746
51247747
51247748
51247749

> <PUBCHEM_EXT_DATASOURCE_URL>
http://biocyc.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://biocyc.org/META/NEW-IMAGE?type=COMPOUND&object=CARBAMYUL%2DL%2DASPARTATE

> <PUBCHEM_CID_ASSOCIATIONS>
279  1

> <PUBCHEM_BONDANNOTATIONS>
8  9  3

$$$$