Mrv1909 09182015302D          

 34 36  0  0  0  0            999 V2000
   -1.5310    1.8665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1212    2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    2.5795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6715    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726    0.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601   -0.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5289    0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3871    0.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2451   -1.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8150    1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.8719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644    1.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9188    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9209   -0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1542    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3871    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1608   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9859   -0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -2.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5195   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  2  0  0  0  0
  6  1  1  0  0  0  0
  1  2  1  1  0  0  0
  1 16  1  0  0  0  0
  4  5  2  0  0  0  0
 16 17  1  0  0  0  0
  8  9  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 19 22  1  0  0  0  0
 21 20  1  0  0  0  0
 20 18  1  0  0  0  0
  1  3  1  6  0  0  0
 10 11  1  0  0  0  0
 21 22  2  0  0  0  0
  8  6  1  0  0  0  0
 22 23  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 12 13  2  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 13  8  1  0  0  0  0
 25 27  1  0  0  0  0
  6  7  2  0  0  0  0
 27 28  1  0  0  0  0
  5 14  1  0  0  0  0
 24 29  1  0  0  0  0
  7  4  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003032

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)=O.[H][C@](O)(CNC1CC2=C(C1)C=C(CC)C(CC)=C2)C1=CC=C(O)C2=C1C=CC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3.C2H4O2/c1-3-14-9-16-11-18(12-17(16)10-15(14)4-2)25-13-22(28)19-5-7-21(27)24-20(19)6-8-23(29)26-24;1-2(3)4/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1H3,(H,3,4)/t22-;/m0./s1

> <INCHI_KEY>
HZHXFIDENGBQFQ-FTBISJDPSA-N

> <FORMULA>
C26H32N2O5

> <MOLECULAR_WEIGHT>
452.551

> <EXACT_MASS>
452.231122138

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9681500945003638

> <JCHEM_AVERAGE_POLARIZABILITY>
44.939547999847676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]-8-hydroxy-1,2-dihydroquinolin-2-one; acetic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2633259742508964

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.057652997721709

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.510886273714883

> <JCHEM_PKA_STRONGEST_BASIC>
9.713040028275154

> <JCHEM_POLAR_SURFACE_AREA>
81.59

> <JCHEM_REFRACTIVITY>
118.10239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003032

> <NAME>
Indacaterol acetate

> <DRUG_DRUGBANK_ID>
DB05039

> <DRUG_NAME>
Indacaterol

> <CAS_NUMBER>
1000160-96-2

> <UNII>
RYI4401DTM

$$$$