126752383
  -OEChem-08312214373D

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    3.1641   -1.2461   -1.6913 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0317   -2.4552   -3.0996 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4636    1.6116   -0.8776 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7091   -0.1986    1.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334    1.8722    1.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199   -0.2781    1.5503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1913   -2.4709    1.8570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    1.7789    0.8905 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3624    1.7125   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3866    2.8907   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    0.6056    0.6725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    2.8162   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191    1.7506    2.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773    1.0545    1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962    1.3654   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    1.6309   -1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1420   -0.4634    2.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8786    0.8541    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789   -1.7078    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1289    1.3884   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -1.8244    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943    1.9195   -2.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005    0.6385    2.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4443    1.6772   -2.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270    1.9427   -3.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3609   -1.8928   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.7121    1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -2.0866   -0.9685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994   -2.0822   -1.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1265   -1.9016    0.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863   -2.2895   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    2.7253    0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.7737    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7728    1.6942   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    2.8841    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9277    3.8367   -0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    0.4518   -0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -0.3174    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    3.6904   -0.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6961    2.8410   -2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    1.6930    3.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    0.8887    2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    2.6577    2.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    1.0102    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927    1.8235    1.7362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9434    1.1853   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9802   -2.3742    3.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3126    2.1188   -3.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286    1.3655    3.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4975    1.1598    1.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16906

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CCCOC1=CC=CC=C1CN1C(C)=CN=C1C1=CC=C(C=C1)C(F)(F)F)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27F3N2O3/c1-17(14-23(31)32)6-5-13-33-22-8-4-3-7-20(22)16-30-18(2)15-29-24(30)19-9-11-21(12-10-19)25(26,27)28/h3-4,7-12,15,17H,5-6,13-14,16H2,1-2H3,(H,31,32)/t17-/m1/s1

> <INCHI_KEY>
FMOPHFSPINWSOV-QGZVFWFLSA-N

> <FORMULA>
C25H27F3N2O3

> <MOLECULAR_WEIGHT>
460.497

> <EXACT_MASS>
460.197377226

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8296701202134326

> <JCHEM_AVERAGE_POLARIZABILITY>
46.00915993777179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid

> <ALOGPS_LOGP>
5.71

> <JCHEM_LOGP>
4.695267744621235

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.210250136737986

> <JCHEM_PKA_STRONGEST_BASIC>
6.310874034068328

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
130.49990000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-methyl-6-[2-({5-methyl-2-[4-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)phenoxy]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$