31513
  -OEChem-10061700233D

 33 33  0     1  0  0  0  0  0999 V2000
    1.9851   -1.8211   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    2.6463   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -2.0224    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.5965    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.6694    0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -0.5579   -1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5928   -0.2528   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.6050    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -1.2878   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    1.0673   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.3526   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.0025    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.3177    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.5982    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    3.6436   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -3.3422    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    0.1862   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.8588   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.4183    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -2.2961   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.8307   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.9017    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.9889   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.1589    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.5651    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.3772    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.2409    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    3.5234   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    3.6827    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    4.6112   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -3.4691    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -3.6286   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -4.0256    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13494

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCC(O)C1=CC(OC)=C(O)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO4/c1-12-6-8(13)7-4-9(15-2)11(14)10(5-7)16-3/h4-5,8,12-14H,6H2,1-3H3

> <INCHI_KEY>
ZKGDBJAHIIXDDW-UHFFFAOYSA-N

> <FORMULA>
C11H17NO4

> <MOLECULAR_WEIGHT>
227.26

> <EXACT_MASS>
227.115758031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.84127240625148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-hydroxy-2-(methylamino)ethyl]-2,6-dimethoxyphenol

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-0.3787974977205842

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.152817313370662

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.97024569246025

> <JCHEM_PKA_STRONGEST_BASIC>
9.682179366600565

> <JCHEM_POLAR_SURFACE_AREA>
70.95

> <JCHEM_REFRACTIVITY>
60.17580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimetofrine

> <JCHEM_VEBER_RULE>
0

$$$$