Mrv1572004031602532D          

 48 47  0  0  0  0            999 V2000
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   -1.8930    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6088    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8943    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3232    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7509    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0364    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1798    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7522    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4653    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4666    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3219    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6075    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8943    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6088    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4653    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0377    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8660   -2.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5160   -1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
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 14 11  1  0  0  0  0
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 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 14  1  0  0  0  0
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 18  9  1  0  0  0  0
 19 11  1  0  0  0  0
 19 15  1  0  0  0  0
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 26 24  2  0  0  0  0
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 31 21  1  0  0  0  0
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 37 28  1  0  0  0  0
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 47 39  1  0  0  0  0
 48 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001329

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(\[H])C(O)=O)C(O)=O.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1.COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C15H25NO3.C4H4O4/c2*1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3;5-3(6)1-2-4(7)8/h2*4-7,12,14,16-17H,8-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

> <INCHI_KEY>
BRIPGNJWPCKDQZ-WXXKFALUSA-N

> <FORMULA>
C34H54N2O10

> <MOLECULAR_WEIGHT>
650.81

> <EXACT_MASS>
650.377845947

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
31.698916239812057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; bis(1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol)

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.758657114

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863102

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.69760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; bis(metoprolol)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001329

> <NAME>
Metoprolol fumarate

> <DRUG_DRUGBANK_ID>
DB00264

> <DRUG_NAME>
Metoprolol

> <CAS_NUMBER>
119637-66-0

> <UNII>
IO1C09Z674

$$$$