587
  Mrv0541 02231214472D          

 29 31  0  0  0  0            999 V2000
    6.4128    2.8065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -2.6285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.8065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    4.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    5.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    5.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.6285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    3.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310   -1.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454   -0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00587

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)(CC(=O)NC1=CC=CC(\C=C\C2=NC(=CS2)C2CCC2)=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>
InChIKey=BZMKNPGKXJAIDV-VAWYXSNFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.796107811305376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.182063462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O3S

> <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>
5.482244516177262

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MASS>
412.545

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.07248771610698

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.363397646526306

> <JCHEM_PKA_STRONGEST_BASIC>
2.4377288767688112

> <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

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cinalukast

> <SYNONYMS>
Cinalukast

$$$$