
  Mrv0541 02231220522D          

 13 12  0  0  1  0            999 V2000
   19.3189   -4.4276    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.6044   -4.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0319   -4.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0334   -4.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7314   -3.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9064   -5.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4609   -5.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1754   -4.0151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4609   -4.4276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8898   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7464   -4.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
 10  3  1  6  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
 11  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000691

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO7P/c5-3(4(7)8)2(6)1-12-13(9,10)11/h2-3,6H,1,5H2,(H,7,8)(H2,9,10,11)/t2-,3+/m1/s1

> <INCHI_KEY>
FKHAKIJOKDGEII-GBXIJSLDSA-N

> <FORMULA>
C4H10NO7P

> <MOLECULAR_WEIGHT>
215.0985

> <EXACT_MASS>
215.019488191

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
16.597838646223526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-3-hydroxy-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-2.40

> <JCHEM_LOGP>
-3.876164191197906

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.0740868709070774

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.313786360081051

> <JCHEM_PKA_STRONGEST_BASIC>
8.926715134721942

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
38.876400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(phosphonooxy)-L-threonine

> <JCHEM_VEBER_RULE>
0

$$$$
