Mrv1909 05101921572D          

 16 16  0  0  0  0            999 V2000
   -2.5191    0.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.9712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488    0.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0802    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141   -1.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3341   -1.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2262    1.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02499

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)OCC(O)COC1=C(O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO5/c11-10(14)16-6-7(12)5-15-9-4-2-1-3-8(9)13/h1-4,7,12-13H,5-6H2,(H2,11,14)

> <INCHI_KEY>
KJCFQCNOLVLWTJ-UHFFFAOYSA-N

> <FORMULA>
C10H13NO5

> <MOLECULAR_WEIGHT>
227.216

> <EXACT_MASS>
227.079372523

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
22.288695970493947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
0.2991521513333334

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.62215064737937

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.952545716920564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.396235599978026

> <JCHEM_POLAR_SURFACE_AREA>
102.01

> <JCHEM_REFRACTIVITY>
54.58510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(2-hydroxyphenoxy)propyl carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02499

> <NAME>
3-(2-hydroxyphenoxy)-1,2-propanediol-1-carbamate

> <UNII>
XK13H02419

$$$$