938
  Mrv1909 01302021322D          

 21 21  0  0  1  0            999 V2000
    7.8089    1.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -6.6785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -5.4410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -5.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -5.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7241    2.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 12 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02979

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=C(O)C=CC(=C1)C(O)CNCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO5/c17-10-12-8-11(5-6-13(12)18)14(19)9-16-7-3-1-2-4-15(20)21/h5-6,8,14,16-19H,1-4,7,9-10H2,(H,20,21)

> <INCHI_KEY>
JEHDZGWAWAECKU-UHFFFAOYSA-N

> <FORMULA>
C15H23NO5

> <MOLECULAR_WEIGHT>
297.351

> <EXACT_MASS>
297.157622845

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001242340025249

> <JCHEM_AVERAGE_POLARIZABILITY>
32.78832397085108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexanoic acid

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.7500972640278836

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.11603006190569

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.275215375443462

> <JCHEM_PKA_STRONGEST_BASIC>
9.40430187016988

> <JCHEM_POLAR_SURFACE_AREA>
110.02000000000001

> <JCHEM_REFRACTIVITY>
78.8063

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}amino)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02979

> <NAME>
Salmeterol O-dealkylated Metabolite

$$$$