1274
  Mrv0541 02231215222D          

 25 26  0  0  1  0            999 V2000
    5.6655    1.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -4.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    3.0443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.1568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.3943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    4.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  7  5  1  1  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01274

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O4/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/h3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22)/t13-,19+/m1/s1

> <INCHI_KEY>
BPZSYCZIITTYBL-YJYMSZOUSA-N

> <FORMULA>
C19H24N2O4

> <MOLECULAR_WEIGHT>
344.4049

> <EXACT_MASS>
344.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9743559197760282

> <JCHEM_AVERAGE_POLARIZABILITY>
36.559174583250524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_NEUTRAL_CHARGE>
1

> <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>
90.82

> <JCHEM_REFRACTIVITY>
97.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01274

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Arformoterol

> <SYNONYMS>
(-)-formoterol; (R,R)-formoterol; Arformoterol

> <PRODUCTS>
Arformoterol Tartrate; Arformoterol Tartrate Inhalation; Arformoterol Tartrate Inhalation Solution; Arformoterol tartrate; Brovana

> <SALTS>
Arformoterol tartrate

$$$$