203
  -OEChem-05302104112D

 20 19  0     0  0  0  0  0  0999 V2000
    6.8671    0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -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 16  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
203

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
199

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQBCALAAgAIAACQGAAAAAAAAAAAAICIAACCAAAAACAAAAAIBwIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-diureidoacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-bis(carbamoylamino)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-bis(carbamoylamino)acetic acid

> <PUBCHEM_IUPAC_NAME>
2,2-bis(carbamoylamino)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(aminocarbonylamino)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-diureidoacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12)

> <PUBCHEM_IUPAC_INCHIKEY>
NUCLJNSWZCHRKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.6

> <PUBCHEM_EXACT_MASS>
176.05455475

> <PUBCHEM_MOLECULAR_FORMULA>
C4H8N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
176.13

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

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

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
176.05455475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
