Mrv1533006261514452D          

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   -1.2501   -0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -5.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665   -2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3057    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4527    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001112

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O5.ClH/c1-21(2,10-13-4-6-15(27-3)7-5-13)22-11-18(25)16-8-14(24)9-17-20(16)28-12-19(26)23-17;/h4-9,18,22,24-25H,10-12H2,1-3H3,(H,23,26);1H/t18-;/m0./s1

> <INCHI_KEY>
KCEHVJZZIGJAAW-FERBBOLQSA-N

> <FORMULA>
C21H27ClN2O5

> <MOLECULAR_WEIGHT>
422.91

> <EXACT_MASS>
422.1608497

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.09777762118393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.1872243745405857

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.075802122589183

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.860849661387972

> <JCHEM_PKA_STRONGEST_BASIC>
9.335880587045434

> <JCHEM_POLAR_SURFACE_AREA>
103.54000000000002

> <JCHEM_REFRACTIVITY>
107.65939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
olodaterol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001112

> <NAME>
Olodaterol hydrochloride

> <DRUG_DRUGBANK_ID>
DB09080

> <DRUG_NAME>
Olodaterol

> <CAS_NUMBER>
869477-96-3

> <UNII>
65R445W3V9

$$$$