Mrv0541 09241312462D          

  6  5  0  0  0  0            999 V2000
    1.8187    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -0.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5331   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    1.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1042   -1.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  3  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00160

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/s2

> <INCHI_KEY>
InChIKey=QNAYBMKLOCPYGJ-RUOZJJLTNA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
8.487233835110636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
89.047678473

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C3H7NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-aminopropanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.840787909732942

> <ALOGPS_LOGS>
0.70

> <JCHEM_MASS>
89.0932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.474897471379417

> <JCHEM_PKA_STRONGEST_BASIC>
9.476905287351833

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
20.4973

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-alanine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00160

> <DRUG_GROUPS>
approved; nutraceutical

> <GENERIC_NAME>
L-Alanine

> <SYNONYMS>
(2S)-2-Aminopropanoic acid; (S)-2-Aminopropanoic acid; (S)-Alanine; ALA; Alanine; L-2-Aminopropionic acid; L-alpha-Alanine; L-α-alanine

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