
  Mrv0541 02231218522D          

 19 18  0  0  0  0            999 V2000
    3.7645   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204   -2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4625   -3.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -1.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6059   -3.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1782   -2.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4637   -3.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -2.0719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -1.3574    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415   -0.9449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -0.6430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -1.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 15  1  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 16  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000227

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC(C)(COP(O)(O)=O)C(O)C(=O)NCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18NO8P/c1-9(2,5-18-19(15,16)17)7(13)8(14)10-4-3-6(11)12/h7,13H,3-5H2,1-2H3,(H,10,14)(H,11,12)(H2,15,16,17)

> <INCHI_KEY>
XHFVGHPGDLDEQO-UHFFFAOYSA-N

> <FORMULA>
C9H18NO8P

> <MOLECULAR_WEIGHT>
299.2149

> <EXACT_MASS>
299.077003069

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
26.59869114071478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4789411379999997

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.470966071472556

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.792709595064899

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8105850375874377

> <JCHEM_POLAR_SURFACE_AREA>
153.39000000000001

> <JCHEM_REFRACTIVITY>
62.384

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-hydroxy-3-methyl-3-[(phosphonooxy)methyl]butanamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
