Mrv1909 09102020192D          

 36 38  0  0  0  0            999 V2000
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   -5.2698    0.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548    0.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8383    0.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8412    1.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5566    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1295    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    0.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8655    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8649   -0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6524   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -1.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   -1.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -1.4520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -1.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8455   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5581   -1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2731   -1.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9879   -2.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -0.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2799   -0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -0.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -2.6877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8614   -2.5703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6846   -1.1403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5081   -1.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4738   -0.2329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3046   -0.9584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9879    0.2125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5629    2.6877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9917   -0.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  4  5  1  0  0  0  0
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  2  3  1  0  0  0  0
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  9 10  2  0  0  0  0
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 11  7  1  0  0  0  0
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 23 12  2  0  0  0  0
  7  8  1  0  0  0  0
 12 24  1  0  0  0  0
  5  6  2  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
  6  1  1  0  0  0  0
 13 26  2  0  0  0  0
 12 13  1  0  0  0  0
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  1  2  2  0  0  0  0
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  7  4  1  0  0  0  0
  7 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 31  1  0  0  0  0
  8  9  1  0  0  0  0
 30 32  1  0  0  0  0
 15 16  1  0  0  0  0
 30 33  1  0  0  0  0
  3  4  2  0  0  0  0
  2 34  1  0  0  0  0
 16 17  1  0  0  0  0
  6 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11414

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(=CC=C1C(=O)NCC(=O)NCC(F)(F)F)C1=NOC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C22H17Cl2F6N3O3/c1-11-4-12(2-3-16(11)19(35)31-9-18(34)32-10-21(25,26)27)17-8-20(36-33-17,22(28,29)30)13-5-14(23)7-15(24)6-13/h2-7H,8-10H2,1H3,(H,31,35)(H,32,34)

> <INCHI_KEY>
MLBZKOGAMRTSKP-UHFFFAOYSA-N

> <FORMULA>
C22H17Cl2F6N3O3

> <MOLECULAR_WEIGHT>
556.29

> <EXACT_MASS>
555.0551158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.478480724774023e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92492976509108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl}formamido)-N-(2,2,2-trifluoroethyl)acetamide

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
5.165420839666667

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.990829296160097

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.323901259108514

> <JCHEM_PKA_STRONGEST_BASIC>
1.4248266998641588

> <JCHEM_POLAR_SURFACE_AREA>
79.78999999999999

> <JCHEM_REFRACTIVITY>
119.4071

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11414

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Fluralaner

> <SYNONYMS>
Fluralaner

$$$$