Mrv1909 01152019242D          

 56 57  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DBSALT002913

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C16H25N3O5.C4H4O4/c2*20-13-1-3-15(4-2-13)24-12-14(21)11-17-5-6-18-16(22)19-7-9-23-10-8-19;5-3(6)1-2-4(7)8/h2*1-4,14,17,20-21H,5-12H2,(H,18,22);1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
QEDVGROSOZBGOZ-WXXKFALUSA-N

> <FORMULA>
C36H54N6O14

> <MOLECULAR_WEIGHT>
794.856

> <EXACT_MASS>
794.369800443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.981662770368483

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82369050771013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(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>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <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>
18

> <JCHEM_RULE_OF_FIVE>
0

> <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>
DBSALT002913

> <NAME>
Xamoterol fumarate

> <DRUG_DRUGBANK_ID>
DB13781

> <DRUG_NAME>
Xamoterol

> <CAS_NUMBER>
90730-93-1

> <UNII>
N87007N668

$$$$