Mrv1652310211601202D          

 33 36  0  0  0  0            999 V2000
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    0.0000   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127   -5.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7262   -6.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9293   -6.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -7.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1551   -6.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1551   -8.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4407   -7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6941   -7.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3068   -8.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1298   -8.6948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3294   -9.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6297   -9.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9977   -9.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.2917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -4.9898    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.4187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  1  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12632

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@]1(CC[C@@H](CC1)N1CC(C1)NC(=O)CNC(=O)C1=CC=CC(=C1)C(F)(F)F)C1=CN=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25F3N4O3S/c23-22(24,25)15-3-1-2-14(8-15)20(31)27-10-19(30)28-16-11-29(12-16)17-4-6-21(32,7-5-17)18-9-26-13-33-18/h1-3,8-9,13,16-17,32H,4-7,10-12H2,(H,27,31)(H,28,30)/t17-,21-

> <INCHI_KEY>
CFKBNYUHQSQBSX-CYWCHRQTSA-N

> <FORMULA>
C22H25F3N4O3S

> <MOLECULAR_WEIGHT>
482.52

> <EXACT_MASS>
482.159946344

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
46.333298343185085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(1r,4r)-4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl}-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.579040103

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524068831043227

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.933863971125213

> <JCHEM_PKA_STRONGEST_BASIC>
6.696330150959524

> <JCHEM_POLAR_SURFACE_AREA>
94.56

> <JCHEM_REFRACTIVITY>
116.70899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1r,4r)-4-hydroxy-4-(1,3-thiazol-5-yl)cyclohexyl]azetidin-3-yl}-2-{[3-(trifluoromethyl)phenyl]formamido}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12632

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
JNJ-41443532

$$$$