Mrv1533006281511002D          

 28 30  0  0  1  0            999 V2000
   -0.4251   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -3.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    3.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    0.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -3.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    1.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.7112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7346    2.7737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376   -0.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231   -0.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    3.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8376    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3057    0.2987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491    3.1862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521   -4.6512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    1.5362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1231    1.1237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 19 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  9  1  0  0  0  0
 21 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 22 18  2  0  0  0  0
 23 13  1  0  0  0  0
 17 24  1  6  0  0  0
 25 18  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
 17 28  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET01386

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(CNC(C)(C)CC1=CC=C(O)C=C1)C1=C2OCC(O)=NC2=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O5/c1-20(2,9-12-3-5-13(23)6-4-12)21-10-17(25)15-7-14(24)8-16-19(15)27-11-18(26)22-16/h3-8,17,21,23-25H,9-11H2,1-2H3,(H,22,26)/t17-/m0/s1

> <INCHI_KEY>
OSJGFHCFUOVFPN-KRWDZBQOSA-N

> <FORMULA>
C20H24N2O5

> <MOLECULAR_WEIGHT>
372.421

> <EXACT_MASS>
372.168521881

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.88886588130751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazine-3,6-diol

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.041294417236434004

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.263373338541486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8608228873973327

> <JCHEM_PKA_STRONGEST_BASIC>
9.881360004519307

> <JCHEM_POLAR_SURFACE_AREA>
114.54000000000002

> <JCHEM_REFRACTIVITY>
103.1771

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[(1R)-1-hydroxy-2-{[1-(4-hydroxyphenyl)-2-methylpropan-2-yl]amino}ethyl]-2H-1,4-benzoxazine-3,6-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01386

> <NAME>
O-demethylated olodaterol

> <UNII>
XIM8YCX9C1

$$$$