Mrv0541 02241222372D
8 7 0 0 1 0 999 V2000
0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.1031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.3094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.3094 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 -1.1344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.1031 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7145 0.9281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 -0.3094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
3 2 1 0 0 0 0
4 2 1 0 0 0 0
4 5 1 6 0 0 0
6 4 1 0 0 0 0
6 7 1 6 0 0 0
6 8 1 0 0 0 0
M END
> <DATABASE_ID>
YMDB00802
> <DATABASE_NAME>
YMDB
> <SMILES>
C[C@H](O)[C@@H](N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m0/s1
> <INCHI_KEY>
AYFVYJQAPQTCCC-STHAYSLISA-N
> <FORMULA>
C4H9NO3
> <MOLECULAR_WEIGHT>
119.1192
> <EXACT_MASS>
119.058243159
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
11.167269645817626
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-hydroxybutanoic acid
> <ALOGPS_LOGP>
-3.01
> <JCHEM_LOGP>
-3.4709635238772347
> <ALOGPS_LOGS>
0.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.953369305664726
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764
> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067
> <JCHEM_POLAR_SURFACE_AREA>
83.55
> <JCHEM_REFRACTIVITY>
26.4598
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.77e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-threonine
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00802
> <GENERIC_NAME>
D-Threonine
> <SYNONYMS>
(2R,3S)-2-amino-3-hydroxybutanoic acid; Allothreonine, D-; D-2-Amino-3-hydroxybutyric acid; D-Threonin; D-Threonine; l-Allo-threonine; Threonine; Threonine, D-
$$$$