[NO NAME]
  Mrv0541 02271202182D          
Created with ChemWriter - http://chemwriter.com
 29 31  0  0  0  0            999 V2000
    3.7934   -1.9841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178    0.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8178    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652    0.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5652    1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 11 19  2  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08820

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC(=C(O)C=C1NC(=O)C1=CNC2=CC=CC=C2C1=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)

> <INCHI_KEY>
PURKAOJPTOLRMP-UHFFFAOYSA-N

> <FORMULA>
C24H28N2O3

> <MOLECULAR_WEIGHT>
392.4907

> <EXACT_MASS>
392.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002448971685105683

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3862170502128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.758022158000001

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.637604691572907

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.660313927140793

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9527882638549875

> <JCHEM_POLAR_SURFACE_AREA>
78.42999999999999

> <JCHEM_REFRACTIVITY>
118.68299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08820

> <SECONDARY_ACCESSION_NUMBERS>
DB05989

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ivacaftor

> <SYNONYMS>
Ivacaftor; Ivacaftorum; N-(2,4-di-tert-butyl-5-hydroxyphenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

> <PRODUCTS>
Kaftrio; Kalydeco; Orkambi; Symdeko; Symkevi; Trikafta

$$$$