351531
  -OEChem-05101913303D

 26 26  0     0  0  0  0  0  0999 V2000
   -0.7088   -1.6596   -0.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    0.7186   -0.7254 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.0933    0.9277 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2386   -0.3219   -0.7369 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3110   -0.4685   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.7247   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6564   -0.4487    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2220    1.9378   -0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.6263    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2847    0.7644    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    1.9576    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6506    1.2510    0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -3.4939    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    0.5714    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2303   -1.3692    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    2.8761   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495   -2.1395    1.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821   -3.2444    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3329    0.7801    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    2.9023    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757    2.3210    0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.0826    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5981   -4.2557    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -3.9899   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4590   -2.8847    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    0.6672    0.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  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 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZQTVOLNWAPPBT-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$