Mrv1652312081619472D          

 35 35  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
   -1.8290   -0.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
    3.1723    0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.5125    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7980   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0835    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0835    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7980   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9414    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2269   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125    1.0312    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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 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
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  1  0  0  0
 26 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001387

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.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/C19H24N2O4.C4H6O6/c1-13(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;5-1(3(7)8)2(6)4(9)10/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2,5-6H,(H,7,8)(H,9,10)/t13-,19+;1-,2-/m11/s1

> <INCHI_KEY>
FCSXYHUNDAXDRH-OKMNHOJOSA-N

> <FORMULA>
C23H30N2O10

> <MOLECULAR_WEIGHT>
494.497

> <EXACT_MASS>
494.190045174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
37.80106765488672

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; N-{2-hydroxy-5-[(1R)-1-hydroxy-2-{[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino}ethyl]phenyl}formamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.0566727363571802

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <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>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; arformoterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001387

> <NAME>
Arformoterol tartrate

> <DRUG_DRUGBANK_ID>
DB01274

> <DRUG_NAME>
Arformoterol

> <CAS_NUMBER>
200815-49-2

> <UNII>
5P8VJ2I235

$$$$