Mrv1909 01152019232D          

 24 25  0  0  0  0            999 V2000
   -2.4796   -0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210    0.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3210    1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -1.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949   -0.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -0.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3192   -0.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1820   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    0.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -0.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080    1.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6080    0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0748   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  2  0  0  0  0
  4 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
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 12 16  1  0  0  0  0
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 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13781

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CNCCNC(=O)N1CCOCC1)COC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O5/c20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19/h1-4,14,17,20-21H,5-12H2,(H,18,22)

> <INCHI_KEY>
DXPOSRCHIDYWHW-UHFFFAOYSA-N

> <FORMULA>
C16H25N3O5

> <MOLECULAR_WEIGHT>
339.392

> <EXACT_MASS>
339.179420917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.981662770368483

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82369050771013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino}ethyl)morpholine-4-carboxamide

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.8208274645547786

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.050070936756866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.951954322630268

> <JCHEM_PKA_STRONGEST_BASIC>
8.758456631816976

> <JCHEM_POLAR_SURFACE_AREA>
103.29

> <JCHEM_REFRACTIVITY>
88.12719999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13781

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Xamoterol

> <SYNONYMS>
Xamoterol; Xamoterolum

> <INTERNATIONAL_BRANDS>
Corwin

> <SALTS>
Xamoterol fumarate

$$$$