Mrv0541 08221314212D          

 40 42  0  0  1  0            999 V2000
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   -3.6567   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -3.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0422   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3748   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4192   -2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    0.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2838    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693    2.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404    3.7934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549    0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4197   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1822   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1197   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259    0.9059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  3  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15 10  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 11  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21  7  1  0  0  0  0
 22 13  1  0  0  0  0
 22 19  1  0  0  0  0
 23  8  1  0  0  0  0
 24 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 23  2  0  0  0  0
 26 24  1  0  0  0  0
 27 21  1  0  0  0  0
 22 28  1  6  0  0  0
 29 23  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 36 33  2  0  0  0  0
 37 33  1  0  0  0  0
 22 38  1  6  0  0  0
 39 30  1  0  0  0  0
 40 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000101

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.[H][C@](O)(CNC1CC2=C(C1)C=C(CC)C(CC)=C2)C1=C2C=CC(O)=NC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3.C4H4O4/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;5-3(6)1-2-4(7)8/h5-10,18,22,25,27-28H,3-4,11-13H2,1-2H3,(H,26,29);1-2H,(H,5,6)(H,7,8)/b;2-1-/t22-;/m0./s1

> <INCHI_KEY>
IREJFXIHXRZFER-PCBAQXHCSA-N

> <FORMULA>
C28H32N2O7

> <MOLECULAR_WEIGHT>
508.5629

> <EXACT_MASS>
508.220951388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9706798602039405

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9939481822579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 5-[(1R)-2-[(5,6-diethyl-2,3-dihydro-1H-inden-2-yl)amino]-1-hydroxyethyl]quinoline-2,8-diol

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.05475978927796

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.905316305340266

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.543100253177727

> <JCHEM_PKA_STRONGEST_BASIC>
9.827557750654062

> <JCHEM_POLAR_SURFACE_AREA>
85.61000000000001

> <JCHEM_REFRACTIVITY>
115.09689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000101

> <NAME>
Indacaterol maleate

> <DRUG_DRUGBANK_ID>
DB05039

> <DRUG_NAME>
Indacaterol

> <CAS_NUMBER>
753498-25-8

> <UNII>
2JEC1ITX7R

$$$$