Mrv0541 02231219032D          

  6  5  0  0  1  0            999 V2000
   14.2499  -11.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8373  -12.1341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0123  -12.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999  -11.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5999  -12.8487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2499  -12.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01786

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1

> <INCHI_KEY>
QNAYBMKLOCPYGJ-UWTATZPHSA-N

> <FORMULA>
C3H7NO2

> <MOLECULAR_WEIGHT>
89.0932

> <EXACT_MASS>
89.047678473

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00329409183940077

> <JCHEM_AVERAGE_POLARIZABILITY>
8.541111445673307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-2.8407879097329416

> <ALOGPS_LOGS>
0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
20.497300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01786

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01109

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-Alanine

> <SYNONYMS>
(2R)-2-aminopropanoic acid; (R)-2-aminopropanoic acid; (R)-alanine; D-2-Aminopropionic acid; D-Ala; D-Alanin; D-α-alanine; D-α-aminopropionic acid; DAL

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