76959255
  -OEChem-07252312033D

 50 52  0     1  0  0  0  0  0999 V2000
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   -3.8973   -4.0078    1.9330 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1483   -4.7905   -0.9039 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    1.3904    0.7131 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2340    1.1990    1.6117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2379    3.0387    0.9873 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1178    1.7125   -0.5070 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433   -2.8228   -0.2335 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4260   -1.6721   -1.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2274   -0.6587   -0.4253 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4810    1.1122    1.8350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0794    1.9712   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382   -1.0560    0.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    1.1756    1.6168 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    1.3363    0.8834 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9969   -0.2595    1.3063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1361    0.9994    0.5534 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1680    1.7071   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3909   -0.4614    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.4912    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4634    1.7556    0.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716    1.6592   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -1.4738    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9358   -0.7828   -1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    2.0180   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.0729   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8591    1.7542   -0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -2.1165   -1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120   -2.8075    0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8570   -3.1288   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723    2.4330   -3.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285    1.6926   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    1.2571    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6525   -0.1425    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327   -1.4991    1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3600   -1.6590   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    2.7879   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214    1.2916   -1.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6607   -1.2437    2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684   -0.0005   -1.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9943    2.2334   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3889    3.3324   -2.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    1.6149   -3.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    2.6390   -3.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    1.1150    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7237    1.9785    0.6672 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2252    1.4846    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4999    0.5602    1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -1.4865    1.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -2.3362    1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
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 35 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17992

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(SC(=C1)C1=NO[C@@](C1)(C1=CC(Cl)=C(Cl)C(Cl)=C1)C(F)(F)F)C(=O)NCC(=O)NCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H14Cl3F6N3O3S/c1-8-2-13(36-16(8)17(34)30-6-14(33)31-7-19(24,25)26)12-5-18(35-32-12,20(27,28)29)9-3-10(21)15(23)11(22)4-9/h2-4H,5-7H2,1H3,(H,30,34)(H,31,33)/t18-/m1/s1

> <INCHI_KEY>
HDKWFBCPLKNOCK-SFHVURJKSA-N

> <FORMULA>
C20H14Cl3F6N3O3S

> <MOLECULAR_WEIGHT>
596.75

> <EXACT_MASS>
594.9725646

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2789707387933842

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70605945778707

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
5.814786309

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.31553475231731

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.145887486328643

> <JCHEM_PKA_STRONGEST_BASIC>
0.9365687900680736

> <JCHEM_POLAR_SURFACE_AREA>
79.79

> <JCHEM_REFRACTIVITY>
120.88589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
lotilaner

> <JCHEM_VEBER_RULE>
0

$$$$