86269973
  -OEChem-12152013183D

 51 54  0     0  0  0  0  0  0999 V2000
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    5.9697    1.2660    1.0314 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6557    1.1100   -0.3021 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3150    1.0168   -0.5194 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731    3.0532   -0.8622 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3481   -2.1824   -1.3073 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2576   -0.7507   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846   -0.3201   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9758   -0.0797    1.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295   -2.2710    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5225   -0.6528   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4986    0.8582   -1.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    1.7544   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.9691   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723   -0.4254   -0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819    1.7200   -0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2702    0.8422    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2116   -1.9498   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    3.1263   -0.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -0.0084    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8869    1.6799    1.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    3.7283   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -3.0672    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0766   -0.0215    1.5740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    1.6669    2.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    0.8163    2.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462   -4.0106   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2278   -0.6358    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3373   -0.8140   -1.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943    1.6361   -0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8674   -0.6960   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1594    4.8027   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CNC1=NC(=NC=C1F)C1=NN(CC2=C(F)C=CC=C2)C(=C1)C1=NOC=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F8N6O2/c22-12-4-2-1-3-11(12)9-35-16(14-5-6-37-34-14)7-15(33-35)18-30-8-13(23)17(32-18)31-10-19(36,20(24,25)26)21(27,28)29/h1-8,36H,9-10H2,(H,30,31,32)

> <INCHI_KEY>
CYSJNTQNMDWAJV-UHFFFAOYSA-N

> <FORMULA>
C21H14F8N6O2

> <MOLECULAR_WEIGHT>
534.37

> <EXACT_MASS>
534.105049019

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.187738517192024

> <JCHEM_AVERAGE_POLARIZABILITY>
43.09937206765435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoro-3-[(5-fluoro-2-{1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)-1H-pyrazol-3-yl}pyrimidin-4-yl)amino]-2-(trifluoromethyl)propan-2-ol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.781917317333333

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.392187159017508

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.636140681963657

> <JCHEM_PKA_STRONGEST_BASIC>
0.8217895684976937

> <JCHEM_POLAR_SURFACE_AREA>
101.89000000000001

> <JCHEM_REFRACTIVITY>
135.0535

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$