11236126
  -OEChem-10051722453D

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   -4.7039    3.9702   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.5768   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.2529    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.7425    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    2.8861    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.0800    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.3964    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    4.9875    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.3624   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -1.0964   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8641   -1.1591    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.6824   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -2.4164    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3679    0.6353   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -0.4948   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7625    3.9168    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.0551   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12390

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCO[C@H](COC1=CC=C(C=C1)C(F)(F)F)CSC1=CC=C(OCC(O)=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F3O5S/c1-3-27-17(11-28-16-6-4-15(5-7-16)21(22,23)24)13-30-18-8-9-19(14(2)10-18)29-12-20(25)26/h4-10,17H,3,11-13H2,1-2H3,(H,25,26)/t17-/m1/s1

> <INCHI_KEY>
JWHYSEDOYMYMNM-QGZVFWFLSA-N

> <FORMULA>
C21H23F3O5S

> <MOLECULAR_WEIGHT>
444.47

> <EXACT_MASS>
444.121829504

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.041584739581346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl}-2-methylphenoxy)acetic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
5.067008567000001

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.578373484547552

> <JCHEM_PKA_STRONGEST_BASIC>
-4.020266079251167

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
108.59729999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl}-2-methylphenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

$$$$