Mrv1652307172022052D          

  9  8  0  0  1  0            999 V2000
   -0.3572   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00377

> <DATABASE_NAME>
YMDB

> <SMILES>
NC(=O)N[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1

> <INCHI_KEY>
NWZYYCVIOKVTII-SFOWXEAESA-N

> <FORMULA>
C3H6N2O4

> <MOLECULAR_WEIGHT>
134.0907

> <EXACT_MASS>
134.03275669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
10.801086227324335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)-2-hydroxyacetic acid

> <ALOGPS_LOGP>
-2.06

> <JCHEM_LOGP>
-1.9509141746666665

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.093003710609045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9435169172851916

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8235949501629993

> <JCHEM_POLAR_SURFACE_AREA>
112.65

> <JCHEM_REFRACTIVITY>
25.3223

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ureidoglycolate

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00377

> <GENERIC_NAME>
(S)-Ureidoglycolic acid

> <SYNONYMS>
(-)-Ureidoglycolate; (-)-Ureidoglycolic acid; (S)-[(aminocarbonyl)amino]hydroxy-acetic acid; (S)-Ureidoglycolate; (S)-Ureidoglycolic acid; S-(-)-Ureidoglycolic acid; ureidoglycolate

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