Mrv1652305271900182D          

  7  6  0  0  0  0            999 V2000
 9998.9586 9998.7576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2439 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5292 9998.7576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2439 9999.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6740 9999.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3874 9998.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9586 9997.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01570

> <DATABASE_NAME>
YMDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

> <INCHI_KEY>
QWCKQJZIFLGMSD-VKHMYHEASA-N

> <FORMULA>
C4H9NO2

> <MOLECULAR_WEIGHT>
103.1198

> <EXACT_MASS>
103.063328537

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.3377399468906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.55

> <JCHEM_LOGP>
-2.3181498124844198

> <ALOGPS_LOGS>
0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.615755119614637

> <JCHEM_PKA_STRONGEST_BASIC>
9.53467345401491

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
25.0213

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-2-aminobutyric acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB01570

> <GENERIC_NAME>
2-Aminobutyrate

> <SYNONYMS>
(-)-2-Aminobutyrate; (-)-2-Aminobutyric acid; (+)-2-Aminobutanoate; (+)-2-Aminobutanoic acid; (+)-2-Aminobutyric acid; (+)-alpha-Aminobutyric acid; (2S)-2-Aminobutanoate; (2S)-2-Aminobutanoic acid; (2S)-2-Aminobutyrate; (2S)-2-Aminobutyric acid; (S)-(+)-alpha-Aminobutyric acid; (S)-2-amino-Butanoate; (S)-2-amino-Butanoic acid; (S)-2-Aminobutanoic acid; (S)-2-Aminobutyrate; (S)-2-Aminobutyric acid; 2-Aminobutanoate; 2-Aminobutanoic acid; 2-Aminobutyrate; 2-Aminobutyric acid; 2S-amino-Butanoate; 2S-amino-Butanoic acid; alpha-Aminobutyric acid; alpha-Aminobutyric acid, (+-)-isomer; alpha-Aminobutyric acid, (R)-isomer; alpha-Aminobutyric acid, (S)-isomer; Butyrine; Butyrine, (+-)-isomer; Butyrine, (R)-isomer; Butyrine, (S)-isomer; Homoalanine; L-(+)-2-Aminobutyrate; L-(+)-2-Aminobutyric acid; L-2-amino-N-Butyric acid; L-2-Aminobuttersaeure; L-2-Aminobutyrate; L-2-Aminobutyric acid; L-a-amino-N-Butyrate; L-a-amino-N-Butyric acid; L-a-Aminobutyric acid; L-alpha-amino-N-Butyrate; L-alpha-amino-N-Butyric acid; L-alpha-Aminobutyrate; L-Butyrine; L-Ethylglycine; L-Homoalanine; L-α-amino-N-butyrate; L-α-amino-N-butyric acid; S-Butyrine

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