1411
  Mrv0541 02231215282D          

 36 40  0  0  0  0            999 V2000
   10.8647   -1.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0164    0.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971   -0.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695   -1.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096   -1.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2936   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7225   -1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5807   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4386   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4418   -0.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1515   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367   -0.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1579   -0.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8676   -1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5842    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1549   -0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4357   -1.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7228   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8708   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702   -0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -0.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 29  2  0  0  0  0
  4 33  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6  8  1  0  0  0  0
  6 36  2  0  0  0  0
  7  9  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  2  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 22 30  2  0  0  0  0
 22 31  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  2  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 35  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01411

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=CC2=C(C=C1)C(=O)C=C(O2)C1=NNN=N1)C1=CC=C(OCCCCC2=CC=CC=C2)C=C1

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

> <INCHI_KEY>
InChIKey=UAJUXJSXCLUTNU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.69647025883424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
481.175004249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H23N5O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-oxo-2-(2H-1,2,3,4-tetrazol-5-yl)-4H-chromen-7-yl]-4-(4-phenylbutoxy)benzamide

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.671582699000001

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MASS>
481.5026

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.007698841774156

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.9631341672061655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2084621265235884

> <JCHEM_POLAR_SURFACE_AREA>
119.08999999999999

> <JCHEM_REFRACTIVITY>
139.14950000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pranlukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01411

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pranlukast

$$$$