Mrv1652312081619472D          

 60 59  0  0  1  0            999 V2000
   -1.1146    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1146   -0.1815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5435   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5435    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -0.5940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7433   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1723   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -1.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8867    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5307   -0.1815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8162   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    1.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2452   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3886   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3886    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1030    1.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8175    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8175   -0.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1030   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5320   -0.5940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5320   -1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2465   -1.8315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5320    1.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6741   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.8393   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0143   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2518   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4893    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.3143    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -3.4815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  1  0  0  0
 27 26  1  1  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
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 56 57  2  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001371

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.OC(=O)\C=C\C(O)=O.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC=C(O)C(NC=O)=C2)C=C1.COC1=CC=C(C[C@@H](C)NC[C@H](O)C2=CC=C(O)C(NC=O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;/t2*13-,19+;;;/m11.../s1

> <INCHI_KEY>
RATSWNOMCHFQGJ-AYJOUMQSSA-N

> <FORMULA>
C42H56N4O14

> <MOLECULAR_WEIGHT>
840.924

> <EXACT_MASS>
840.379302499

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80106765488672

> <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-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide) dihydrate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.0566727363571802

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.208372164637407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607353493587993

> <JCHEM_PKA_STRONGEST_BASIC>
9.811207541594007

> <JCHEM_POLAR_SURFACE_AREA>
90.82000000000001

> <JCHEM_REFRACTIVITY>
97.8715

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(arformoterol) fumaric acid dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001371

> <NAME>
Formoterol fumarate

> <DRUG_DRUGBANK_ID>
DB00983

> <DRUG_NAME>
Formoterol

> <CAS_NUMBER>
183814-30-4

> <UNII>
W34SHF8J2K

$$$$