Mrv0541 02231217202D          

 14 14  0  0  1  0            999 V2000
    0.3136   -4.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -3.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4009   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154   -3.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -3.0957    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443   -2.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -3.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -2.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280   -3.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425   -3.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -3.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482   -3.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -4.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287   -4.3287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  4  0  0  0  0
 11 12  4  0  0  0  0
 12 13  4  0  0  0  0
 13 14  4  0  0  0  0
 10 14  4  0  0  0  0
M  END
> <DATABASE_ID>
DB03997

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](COP(O)(O)=O)Cc1cncn1

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.97001802473915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
220.048717367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11N3O4P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-amino-3-(imidazol-4-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-2.610454889381826

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MASS>
220.143

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.61180153792881

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5407060769192218

> <JCHEM_PKA_STRONGEST_BASIC>
9.59250152997022

> <JCHEM_POLAR_SURFACE_AREA>
118.56

> <JCHEM_REFRACTIVITY>
47.8653

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-amino-3-(imidazol-4-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Phosphoric Acid Mono-[2-Amino-3-(3h-Imidazol-4-Yl)-Propyl]Ester

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