Mrv1718010011815542D          

 29 31  0  0  0  0            999 V2000
   -3.0214    0.3046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892   -0.8472    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2484   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014   -0.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563   -0.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065   -0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150    0.3297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741   -1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -0.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -0.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792   -2.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6407    2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6427   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    1.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7929   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -2.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  6 11  1  0  0  0  0
  7  6  1  0  0  0  0
  8 10  1  0  0  0  0
  9  3  1  0  0  0  0
 10 15  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15 18  2  0  0  0  0
 16  2  1  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  1  0  0  0  0
 20  6  1  0  0  0  0
 21  6  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  1  0  0  0  0
 24 22  2  0  0  0  0
 25 16  1  0  0  0  0
 26 16  1  0  0  0  0
 27 17  2  0  0  0  0
 28 20  1  0  0  0  0
 29 21  1  0  0  0  0
  5  4  1  0  0  0  0
 25 23  1  0  0  0  0
 24 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00587

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)(CC(=O)NC1=CC(\C=C\C2=NC(=CS2)C2CCC2)=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O3S/c1-3-23(4-2,22(27)28)14-20(26)24-18-10-5-7-16(13-18)11-12-21-25-19(15-29-21)17-8-6-9-17/h5,7,10-13,15,17H,3-4,6,8-9,14H2,1-2H3,(H,24,26)(H,27,28)/b12-11+

> <INCHI_KEY>
BZMKNPGKXJAIDV-VAWYXSNFSA-N

> <FORMULA>
C23H28N2O3S

> <MOLECULAR_WEIGHT>
412.545

> <EXACT_MASS>
412.182063462

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
45.796107811305205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-[(E)-2-(4-cyclobutyl-1,3-thiazol-2-yl)ethenyl]phenyl}carbamoyl)-2,2-diethylpropanoic acid

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.482244516178102

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.07248771610698

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363397646526259

> <JCHEM_PKA_STRONGEST_BASIC>
2.437728876764966

> <JCHEM_POLAR_SURFACE_AREA>
79.28999999999999

> <JCHEM_REFRACTIVITY>
116.74879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cinalukast

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00587

> <SECONDARY_ACCESSION_NUMBERS>
APRD00637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cinalukast

> <SYNONYMS>
3'-((E)-2-(4-cyclobutyl-2-thiazolyl)vinyl)-2,2-diethylsuccinanilic acid; Cinalukast

$$$$