[NO NAME]
  Mrv1902 03261920422D          

 29 31  0  0  0  0            999 V2000
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    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    2.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6513    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6513    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  0  0  0  0
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  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02318

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O4/c1-22(2,3)15-10-16(23(4,5)29)19(26)11-18(15)25-21(28)14-12-24-17-9-7-6-8-13(17)20(14)27/h6-12,26,29H,1-5H3,(H,24,27)(H,25,28)

> <INCHI_KEY>
SXPAVEILTHBMEQ-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O4

> <MOLECULAR_WEIGHT>
394.471

> <EXACT_MASS>
394.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.64232260210722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-tert-butyl-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1,4-dihydroquinoline-3-carboxamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.142767813

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.612217951690047

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.422459556117216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9527900852150236

> <JCHEM_POLAR_SURFACE_AREA>
98.66

> <JCHEM_REFRACTIVITY>
115.89000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-tert-butyl-5-hydroxy-4-(2-hydroxypropan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02318

> <NAME>
M1 (hydroxymethyl-ivacaftor)

$$$$