6436135
  -OEChem-10011815543D

 57 59  0     0  0  0  0  0  0999 V2000
    6.3694    2.1207    0.5724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9485   -1.9202    0.1829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9760   -2.9933    0.4757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0334    1.6353   -0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3968   -0.2154    0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061    0.1804    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4523   -1.7171    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7969   -2.8580    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0724   -2.5012   -1.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875   -3.7740   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3567    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9597   -0.5706    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3993   -0.0528   -1.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.3960    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179   -0.7341    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4581    0.7981    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5930   -1.9589    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.0479    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -0.9285   -2.5428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2489   -0.0057    2.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5585    0.5165   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7547    1.5939    0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964    1.0490   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6461    0.8639   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936    1.3953   -0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2003    0.5387   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    2.4160   -0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    2.7622   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2066    3.2726   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -1.6674    0.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042   -3.1341    1.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7263   -2.7399    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848   -2.2756   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8097   -2.4793   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0652   -4.2675   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -4.5178   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    0.9586   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4928    0.0437   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6173    0.4716    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1524    1.4130    0.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1571   -1.1596    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -1.4743   -0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186    0.9293    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3623   -1.9506   -2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8987   -0.9654   -2.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3943   -0.5156   -3.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1789    0.0212    2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7425    0.6961    3.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6285   -1.0064    2.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9701   -0.8001    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    2.6569    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475   -2.8052    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.2061   -0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -0.5285    0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9061    3.4664   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    4.3365   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 18  1  0  0  0  0
  2 17  1  0  0  0  0
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 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00587

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BZMKNPGKXJAIDV-VAWYXSNFSA-N/SDF?record_type=3d

> <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

$$$$