Mrv1652305062021452D          

 12 11  0  0  1  0            999 V2000
    2.8075   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -1.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109745

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(OP(O)(O)=O)C(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)

> <INCHI_KEY>
USRGIUJOYOXOQJ-UHFFFAOYSA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.099

> <EXACT_MASS>
199.024574044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.534127593713357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7024999243079155

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1480381470609275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107285190080166

> <JCHEM_PKA_STRONGEST_BASIC>
9.465326155390212

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
37.33270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphonothreonine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109745

> <GENERIC_NAME>
O-Phospho-DL-threonine

$$$$