56649347
  -OEChem-10051722463D

 55 56  0     1  0  0  0  0  0999 V2000
    6.5219    2.5271   -0.3477 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    0.6116    2.7195 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -0.3558   -1.8159 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4000    1.1005    0.2958 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7764    2.3640   -1.5800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904   -1.8255    0.4541 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    1.0400    0.5158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    0.5968   -0.6820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -2.5287    0.2659 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3220   -1.5859    0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2507   -3.6789    1.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2321   -0.3122   -2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   -1.3972   -0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -0.9063    1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6040   -0.1599   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5014    0.1512    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8517   -0.7665    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467    0.5803   -2.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.0377    1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -0.5286   -0.7309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2404   -0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632   -1.5859   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2494   -0.5851    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -1.3346    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0551    0.7508    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525    0.3959   -4.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3711    0.1865    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2641    1.5841    0.8793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    3.4780    0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065   -2.9795   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -3.3290    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -4.3958    1.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1957   -4.2189    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243   -1.3625   -2.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0952   -0.0419   -2.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.0075    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -1.9191   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -1.0365    2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080    1.6324   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.3751   -2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8488   -2.4386   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0425    1.1058    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7018   -1.0399    2.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2317   -0.4811    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4359    4.4901    0.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12428

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=C(\C=C\C(=O)N[C@H](C)C2=CC(F)=C(NS(C)(=O)=O)C(F)=C2)C=CC(=N1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H22F5N3O3S/c1-4-5-17-13(6-8-18(28-17)21(24,25)26)7-9-19(30)27-12(2)14-10-15(22)20(16(23)11-14)29-33(3,31)32/h6-12,29H,4-5H2,1-3H3,(H,27,30)/b9-7+/t12-/m1/s1

> <INCHI_KEY>
UKGJZDSUJSPAJL-YPUOHESYSA-N

> <FORMULA>
C21H22F5N3O3S

> <MOLECULAR_WEIGHT>
491.48

> <EXACT_MASS>
491.130203569

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
44.5765161324032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(1R)-1-(3,5-difluoro-4-methanesulfonamidophenyl)ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.6749119703333326

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56137027384911

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.240966797484642

> <JCHEM_PKA_STRONGEST_BASIC>
1.7389734370799834

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
113.19039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(1R)-1-(3,5-difluoro-4-methanesulfonamidophenyl)ethyl]-3-[2-propyl-6-(trifluoromethyl)pyridin-3-yl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$