
 BDBM50306379

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.5249   -1.7945    2.7523 C   0  0  0  0  0
    4.6983   -0.8423    1.9417 C   0  0  0  0  0
    5.3396    0.2254    1.4164 N   0  0  0  0  0
    4.6163    1.0961    0.6797 C   0  0  0  0  0
    3.2518    0.9730    0.4762 C   0  0  0  0  0
    2.5868   -0.1188    1.0390 C   0  0  0  0  0
    3.3305   -1.0405    1.7865 C   0  0  0  0  0
    1.1071   -0.3116    0.8544 C   0  0  0  0  0
    0.8128   -1.4734    0.2087 F   0  0  0  0  0
    0.4384   -0.3625    2.0391 F   0  0  0  0  0
    0.5138    0.6785    0.1322 F   0  0  0  0  0
    5.2051    2.2298    0.1342 O   0  0  0  0  0
    6.5673    2.2714   -0.0454 C   0  0  0  0  0
    7.1664    3.5201    0.1321 C   0  0  0  0  0
    8.5313    3.6890   -0.1102 C   0  0  0  0  0
    9.3156    2.6075   -0.5344 C   0  0  0  0  0
    8.7038    1.3606   -0.7258 C   0  0  0  0  0
    7.3345    1.1978   -0.4985 C   0  0  0  0  0
   10.7853    2.8017   -0.8349 C   0  0  0  0  0
   11.0510    3.0473   -2.2864 C   0  0  0  0  0
   11.1684    4.2292   -2.9052 C   0  0  0  0  0
   11.4245    4.1517   -4.2381 N   0  0  0  0  0
   11.5380    2.8806   -4.7486 C   0  0  0  0  0
   11.7663    2.5805   -5.9073 O   0  0  0  0  0
   11.3042    1.7365   -3.4243 S   0  0  0  0  0
   11.0444    5.4502   -2.3241 O   0  0  0  0  0
    5.0711   -2.7903    2.7807 H   0  0  0  0  0
    5.6250   -1.4214    3.7757 H   0  0  0  0  0
    6.5228   -1.8964    2.3137 H   0  0  0  0  0
    2.7217    1.7194   -0.1080 H   0  0  0  0  0
    2.8441   -1.9014    2.2391 H   0  0  0  0  0
    6.5674    4.3681    0.4525 H   0  0  0  0  0
    8.9773    4.6723    0.0237 H   0  0  0  0  0
    9.2859    0.5085   -1.0700 H   0  0  0  0  0
    6.8819    0.2279   -0.6822 H   0  0  0  0  0
   11.3482    1.9279   -0.4817 H   0  0  0  0  0
   11.1668    3.6390   -0.2355 H   0  0  0  0  0
   11.5390    4.9340   -4.8611 H   0  0  0  0  0
   11.0852    6.1140   -3.0299 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 12  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  8 11  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 39  1  0  0  0
M  END

>  <Chemical Name>
BDBM50306379

>  <PubChem CID>
91934034

>  <Formula>
C17H13F3N2O3S

>  <Molecular Weight>
382.357000

>  <IUPAC Name>
4-hydroxy-5-[[4-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methyl]-3H-1,3-thiazol-2-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC(=CC(=C1)C(F)(F)F)OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <Isomeric SMILES>
CC1=NC(=CC(=C1)C(F)(F)F)OC2=CC=C(C=C2)CC3=C(NC(=O)S3)O

>  <InChI Std. ID>
InChI=1S/C17H13F3N2O3S/c1-9-6-11(17(18,19)20)8-14(21-9)25-12-4-2-10(3-5-12)7-13-15(23)22-16(24)26-13/h2-6,8,23H,7H2,1H3,(H,22,24)

>  <InChI Key>
AQTYILIANXMXGV-UHFFFAOYSA-N

