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>
46508886

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
DrugBank

> <PUBCHEM_EXT_DATASOURCE_REGID>
DB04252

> <PUBCHEM_SUBSTANCE_COMMENT>
Small Molecule; Experimental

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2S)-2-(carbamoylamino)butanedioic acid
DB04252
N-Carbamoyl-L-Aspartate

> <PUBCHEM_XREF_EXT_ID>
DB04252

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.drugbank.ca/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.drugbank.ca/cgi-bin/getCard.cgi?CARD=DB04252.txt

> <PUBCHEM_CID_ASSOCIATIONS>
279  1

> <PUBCHEM_BONDANNOTATIONS>
8  9  3

$$$$