
  Mrv0541 02231219442D          

 12 11  0  0  1  0            999 V2000
   22.6899  -10.1774    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.4044   -9.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2774   -9.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9754  -10.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9768  -10.1774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1024  -10.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2623   -8.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5479  -11.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5479  -10.1774    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1189  -10.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8333   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2623   -9.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2 10  1  0  0  0  0
  5 12  1  0  0  0  0
  7 12  2  0  0  0  0
  9  8  1  1  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000505

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c5-3(4(6)7)1-2-11-12(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

> <INCHI_KEY>
FXDNYOANAXWZHG-VKHMYHEASA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.0991

> <EXACT_MASS>
199.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
15.862376851422486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.34

> <JCHEM_LOGP>
-3.160008943226651

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.279284969740528

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5192579618572903

> <JCHEM_PKA_STRONGEST_BASIC>
9.460891275706492

> <JCHEM_POLAR_SURFACE_AREA>
130.08

> <JCHEM_REFRACTIVITY>
37.779300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-phosphohomoserine

> <JCHEM_VEBER_RULE>
0

$$$$
