
  Mrv0541 02231220392D          

 17 16  0  0  1  0            999 V2000
   11.3118  -13.2922    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118  -12.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118   -9.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262   -8.7547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7408  -12.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1696  -10.8172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4868  -13.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3118  -14.1172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1367  -13.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552   -9.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7408  -10.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7408   -9.9922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0262  -11.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262   -9.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0262  -12.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1696   -9.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8842   -9.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 16  2  0  0  0  0
 12 10  1  1  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000672

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H12NO8P/c1-4(9)8-5(7(11)12)2-3-6(10)16-17(13,14)15/h5H,2-3H2,1H3,(H,8,9)(H,11,12)(H2,13,14,15)/t5-/m0/s1

> <INCHI_KEY>
FCVIHFVSXHOPSW-YFKPBYRVSA-N

> <FORMULA>
C7H12NO8P

> <MOLECULAR_WEIGHT>
269.1458

> <EXACT_MASS>
269.030052877

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
21.96403769915716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-1.766880562333333

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.564893713674194

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2334799789862307

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1672300465921244

> <JCHEM_POLAR_SURFACE_AREA>
150.23000000000002

> <JCHEM_REFRACTIVITY>
51.89120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-5-oxo-5-(phosphonooxy)pentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
