Mrv1652303082008462D          
 
  9  8  0  0  1  0            999 V2000
   12.7176   -9.3501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4340   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0081   -9.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -9.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8634   -9.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1504   -8.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2897   -9.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0096  -10.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7176   -8.5251    0.0000 N   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  1  0  0  0
M  END
> <DATABASE_ID>
M2MDB006298

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7N3O3/c4-1(2(7)8)6-3(5)9/h1H,4H2,(H,7,8)(H3,5,6,9)/t1-/m0/s1

> <INCHI_KEY>
VTFWFHCECSOPSX-SFOWXEAESA-N

> <FORMULA>
C3H7N3O3

> <MOLECULAR_WEIGHT>
133.106

> <EXACT_MASS>
133.048741105

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
11.209566683612945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-2-(carbamoylamino)acetic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-4.313380466949529

> <ALOGPS_LOGS>
-0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.459762547615679

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4288448573330026

> <JCHEM_PKA_STRONGEST_BASIC>
7.411829551700666

> <JCHEM_POLAR_SURFACE_AREA>
118.43999999999998

> <JCHEM_REFRACTIVITY>
26.9798

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-2-ureidoglycine

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB24181

> <GENERIC_NAME>
S-ureidoglycine

$$$$