Mrv0541 02231216572D          

 16 15  0  0  1  0            999 V2000
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03459

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C[C@@H](NC(=O)CP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m1/s1

> <INCHI_KEY>
InChIKey=ZZKNRXZVGOYGJT-GSVOUGTGSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
19.73500759670901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
255.014402813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H10NO8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-phosphonoacetamido)butanedioic acid

> <ALOGPS_LOGP>
-2.11

> <JCHEM_LOGP>
-2.741082786666666

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MASS>
255.1193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.46489630449859

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6507486718808888

> <JCHEM_POLAR_SURFACE_AREA>
161.23

> <JCHEM_REFRACTIVITY>
46.966800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-phosphonoacetamido)butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(Phosphonacetyl)-L-Aspartic Acid

$$$$