Mrv1572004121620282D          

 36 40  0  0  0  0            999 V2000
    5.0588   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9169    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8088    0.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671   -0.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9546   -1.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211    1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -1.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -1.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2085   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959   -2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6417   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4959    0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667    0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9338   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4917    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0792   -0.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6546    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9296   -1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3671   -1.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  2  2  0  0  0  0
  8 11  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  1  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  4  2  0  0  0  0
 15 12  1  0  0  0  0
 16  9  2  0  0  0  0
 17 12  2  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20 22  1  0  0  0  0
 21 10  2  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  1  0  0  0  0
 25 20  1  0  0  0  0
 26 28  1  0  0  0  0
 27 21  1  0  0  0  0
 28 32  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 31 26  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 34 31  2  0  0  0  0
 35 30  1  0  0  0  0
 36 34  1  0  0  0  0
  6  8  1  0  0  0  0
  4 10  1  0  0  0  0
 24 27  2  0  0  0  0
 20 23  2  0  0  0  0
 36 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01411

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=C2OC(=CC(=O)C2=CC=C1)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H23N5O4/c33-23-17-24(26-29-31-32-30-26)36-25-21(23)10-6-11-22(25)28-27(34)19-12-14-20(15-13-19)35-16-5-4-9-18-7-2-1-3-8-18/h1-3,6-8,10-15,17H,4-5,9,16H2,(H,28,34)(H,29,30,31,32)

> <INCHI_KEY>
NBQKINXMPLXUET-UHFFFAOYSA-N

> <FORMULA>
C27H23N5O4

> <MOLECULAR_WEIGHT>
481.512

> <EXACT_MASS>
481.175004241

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.41060755431283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-8-yl]-4-(4-phenylbutoxy)benzamide

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
4.671582699000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.326566240536614

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.860820365838719

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7216053092129253

> <JCHEM_POLAR_SURFACE_AREA>
119.08999999999999

> <JCHEM_REFRACTIVITY>
139.1495

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pranlukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01411

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pranlukast

> <SYNONYMS>
Pranlukast

> <SALTS>
Pranlukast hydrate

$$$$