706
  Mrv1909 05101917302D          

 14 14  0  0  1  0            999 V2000
    6.8094   -1.9343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383   -2.7593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -0.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5238   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -3.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -4.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9528   -3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6673   -2.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8094   -0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02489

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC=CC=C1OCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-2-13-8-5-3-4-6-9(8)14-7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

> <INCHI_KEY>
MZQTVOLNWAPPBT-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.202

> <EXACT_MASS>
196.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.817948295113826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-ethoxyphenoxy)acetic acid

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.4926945476666669

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5576580777553626

> <JCHEM_PKA_STRONGEST_BASIC>
-4.630935513892828

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
49.817600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R)-2-{[2-(2-hydroxyphenoxy)ethyl]amino}propyl]-2-methoxybenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02489

> <NAME>
Tamsulosin AM-1 Metabolite

> <UNII>
Q6S7J0Y8RB

$$$$