Mrv1572004221604562D          

 56 55  0  0  0  0            999 V2000
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   16.7398   -1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0253   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3095   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    0.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5963   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0253   -1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT001015

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1.CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H31NO4.C4H4O4/c2*1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4;5-3(6)1-2-4(7)8/h2*5-8,14-15,17,19-20H,9-13H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
VMDFASMUILANOL-WXXKFALUSA-N

> <FORMULA>
C40H66N2O12

> <MOLECULAR_WEIGHT>
766.97

> <EXACT_MASS>
766.461575573

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
38.98599070803912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(1-[(propan-2-yl)amino]-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)propan-2-ol)

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.1964033799999996

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415762247

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708405

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
92.15350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(bisoprolol); fumaric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001015

> <NAME>
Bisoprolol fumarate

> <DRUG_DRUGBANK_ID>
DB00612

> <DRUG_NAME>
Bisoprolol

> <CAS_NUMBER>
104344-23-2

> <UNII>
UR59KN573L

$$$$