Mrv1909 09271918492D          

  9  8  0  0  0  0            999 V2000
    1.7863   -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
   -1.0718   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3573    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00174

> <DATABASE_NAME>
drugbank

> <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-/m0/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-REOHCLBHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.677080187792834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-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>
1.9985390993927763

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020553

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00174

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00015

> <DRUG_GROUPS>
approved; investigational; nutraceutical

> <GENERIC_NAME>
Asparagine

> <SYNONYMS>
(2S)-2-amino-3-carbamoylpropanoic acid; (2S)-2,4-diamino-4-oxobutanoic acid; (S)-2-amino-3-carbamoylpropanoic acid; (S)-Asparagine; 2-Aminosuccinamic acid; alpha-aminosuccinamic acid; Asn; Asparagine; Aspartamic acid; L-2-aminosuccinamic acid; L-Asparagine; L-aspartic acid beta-amide; L-aspartic acid β-amide; α-aminosuccinamic acid

> <PRODUCTS>
EXODERMA Brightening Mellow Foam; EXODERMA Brightening Peeling Gel; EXODERMA Calming Toner Pad; The Classeum Co., Ltd.

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