Mrv1572008311515212D          

 24 24  0  0  1  0            999 V2000
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8591    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5736    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 15  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  1  0  0  0
 22  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 17 24  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01394

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CNCCCCCCOCCO)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H29NO5/c19-8-10-23-9-4-2-1-3-7-18-12-17(22)14-5-6-16(21)15(11-14)13-20/h5-6,11,17-22H,1-4,7-10,12-13H2/t17-/m0/s1

> <INCHI_KEY>
BOBWIDWDXFEGNK-KRWDZBQOSA-N

> <FORMULA>
C17H29NO5

> <MOLECULAR_WEIGHT>
327.421

> <EXACT_MASS>
327.204573038

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.70617960269719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-{[6-(2-hydroxyethoxy)hexyl]amino}ethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.022319277515083884

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.133380572046388

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11602043212976

> <JCHEM_PKA_STRONGEST_BASIC>
9.404291678408983

> <JCHEM_POLAR_SURFACE_AREA>
102.18

> <JCHEM_REFRACTIVITY>
90.11310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R)-1-hydroxy-2-{[6-(2-hydroxyethoxy)hexyl]amino}ethyl]-2-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01394

> <NAME>
M29 (GW630200)

> <UNII>
AVA00PXT60

$$$$