Mrv1652305271900072D          

  9  8  0  0  1  0            999 V2000
    1.9520    0.1187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.9437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    1.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    2.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00849

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-UWTATZPHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.774333776132538

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.287830841089268

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09048069675879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.998539099392778

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020551

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-asparagine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00849

> <GENERIC_NAME>
D-Asparagine

> <SYNONYMS>
(-)-Asparagine; (2R)-2-amino-3-carbamoylpropanoic acid; (2R)-2,4-diamino-4-oxobutanoic acid; (R)-2-amino-3-carbamoylpropanoic acid; (S)-2,4-Diamino-4-oxobutanoate; (S)-2,4-Diamino-4-oxobutanoic acid; (S)-Asparagine; 2-Aminosuccinamate; 2-Aminosuccinamic acid; a-Aminosuccinamate; a-Aminosuccinamic acid; Agedoite; alpha Amminosuccinamate; alpha Amminosuccinamic acid; alpha-Aminosuccinamate; alpha-Aminosuccinamic acid; Altheine; Asn; Asparagine; Asparagine acid; Asparagine, L-; Asparamide; Aspartamate; Aspartamic acid; Aspartic acid amide; Aspartic acid b-amide; Aspartic acid beta amide; B2,4-(S)-diamino-4-oxo-utanoate; B2,4-(S)-diamino-4-oxo-utanoic acid; D-2-aminosuccinamic acid; D-Asparagin; D-Asparagine; D-aspartic acid beta-amide; L-2,4-Diamino-4-oxobutanoate; L-2,4-Diamino-4-oxobutanoic acid; l-Asparagine; L-Aspartamine; L-b-Asparagine; L-beta-Asparagine

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