
  Mrv0541 02231218522D          

  9  8  0  0  1  0            999 V2000
   12.7198   -7.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4343   -7.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053   -7.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7198   -8.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1487   -7.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2908   -7.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0053   -6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8633   -7.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1487   -8.5789    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>
M2MDB000223

> <DATABASE_NAME>
M2MDB

> <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_AVERAGE_POLARIZABILITY>
10.80108622728233

> <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>
2.943516917285191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8235949501629967

> <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

$$$$
