118574930
  -OEChem-05201911193D

 50 53  0     0  0  0  0  0  0999 V2000
    2.5750    1.4336    1.5789 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5533   -0.7706   -1.2899 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1418    0.7655   -0.7060 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -4.9316    0.9381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2935   -0.0755   -1.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    6.1203    1.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7447   -2.0357    1.6161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1425   -0.9903   -0.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9430    0.2241    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -1.1080    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397    0.7039   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    2.0981   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5808   -1.4887   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5059    2.6304    0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -0.5397   -1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9307   -2.0190    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    2.9588   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -2.7803   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    3.9846    1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -3.3107    1.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -3.6914    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -0.6146   -2.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    4.8079    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492    4.3026   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827   -0.2281   -1.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6354   -0.4722    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097   -0.1369   -2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8421   -0.5340   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6250    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2894   -0.2899   -1.9833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2804   -0.6933   -0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -1.2938    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3731   -1.4004    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866   -1.7407    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292    2.5964   -1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9393   -3.0944   -0.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    4.3780    2.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -4.0202    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0605    0.0841   -3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.3480   -2.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6609   -1.6167   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742    4.9489   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -0.5563    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.0536   -3.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.7964    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -0.2165   -2.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    6.3037    1.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8782   -0.2966   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3630   -1.7314    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7188   -2.1327    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 21  1  0  0  0  0
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 32 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15362

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(F)(F)C1=C(C=CC(F)=C1)C1=C(OC2=CC=C(\C=C\C(O)=O)C=C2)C2=CC=C(O)C=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C25H17F3O4S/c1-25(27,28)20-12-15(26)5-9-18(20)24-23(19-10-6-16(29)13-21(19)33-24)32-17-7-2-14(3-8-17)4-11-22(30)31/h2-13,29H,1H3,(H,30,31)/b11-4+

> <INCHI_KEY>
SJXNPGGVGZXKKI-NYYWCZLTSA-N

> <FORMULA>
C25H17F3O4S

> <MOLECULAR_WEIGHT>
470.46

> <EXACT_MASS>
470.07996469

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.12765293307047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[4-({2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-6-hydroxy-1-benzothiophen-3-yl}oxy)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
6.09

> <JCHEM_LOGP>
6.632617017333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.373132199053357

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7649894407091304

> <JCHEM_PKA_STRONGEST_BASIC>
-3.738813607894531

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
119.8642

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$