
 CHEMBL2205591

 45 48  0  0  0  0  0  0  0  0999 V2000
   -2.0251    0.3911   -0.5913 C   0  0  0  0  0
   -3.5354    0.1336   -0.4692 C   0  0  0  0  0
   -3.8512   -1.1739   -0.9700 O   0  0  0  0  0
   -3.3436   -2.2222   -0.1226 C   0  0  0  0  0
   -1.9037   -1.9520    0.1847 C   0  0  0  0  0
   -1.2497   -0.7483    0.0069 C   0  0  0  0  0
    0.1285   -0.8063    0.4679 C   0  0  0  0  0
    0.4106   -2.0790    0.9822 C   0  0  0  0  0
   -0.9191   -3.1316    0.8766 S   0  0  0  0  0
    1.6168   -2.5231    1.5293 N   0  0  0  0  0
    1.8683   -3.7856    2.0504 C   0  0  0  0  0
    1.1026   -4.7322    2.1664 O   0  0  0  0  0
    3.2392   -4.0048    2.5779 C   0  0  0  0  0
    3.7536   -3.0680    3.4890 C   0  0  0  0  0
    4.9728   -3.2951    4.1259 C   0  0  0  0  0
    5.6867   -4.4625    3.8683 C   0  0  0  0  0
    5.1845   -5.3962    2.9631 C   0  0  0  0  0
    3.9573   -5.1839    2.2960 C   0  0  0  0  0
    3.4932   -6.2563    1.3399 C   0  0  0  0  0
    4.5402   -6.7165    0.5826 F   0  0  0  0  0
    3.0134   -7.3592    1.9774 F   0  0  0  0  0
    2.5623   -5.8830    0.4242 F   0  0  0  0  0
    1.1276    0.2733    0.4954 C   0  0  0  0  0
    2.0823    0.2403    1.2754 O   0  0  0  0  0
    0.9535    1.3267   -0.3952 N   0  0  0  0  0
    1.0276    1.1517   -1.8550 C   0  0  0  0  0
    1.7712    2.4873   -1.9527 C   0  0  0  0  0
    1.8690    2.4830   -0.4260 C   0  0  0  0  0
    1.0613    3.5108   -2.4900 F   0  0  0  0  0
    2.9494    2.4517   -2.6180 F   0  0  0  0  0
   -1.7718    1.3485   -0.1281 H   0  0  0  0  0
   -1.7869    0.4345   -1.6588 H   0  0  0  0  0
   -3.8831    0.2253    0.5663 H   0  0  0  0  0
   -4.0841    0.8624   -1.0744 H   0  0  0  0  0
   -3.4673   -3.1694   -0.6562 H   0  0  0  0  0
   -3.9414   -2.2536    0.7954 H   0  0  0  0  0
    2.3540   -1.8270    1.5583 H   0  0  0  0  0
    3.1852   -2.1766    3.7506 H   0  0  0  0  0
    5.3549   -2.5755    4.8466 H   0  0  0  0  0
    6.6257   -4.6536    4.3815 H   0  0  0  0  0
    5.7486   -6.3118    2.7820 H   0  0  0  0  0
    0.0605    1.1632   -2.3594 H   0  0  0  0  0
    1.6042    0.2756   -2.1643 H   0  0  0  0  0
    2.8695    2.2846   -0.0357 H   0  0  0  0  0
    1.4434    3.3657    0.0622 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2205591

>  <PubChem CID>
71459580

>  <Formula>
C19H15F5N2O3S

>  <Molecular Weight>
446.392000

>  <IUPAC Name>
N-[3-(3,3-difluoroazetidine-1-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyran-2-yl]-2-(trifluoromethyl)benzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1COCC2=C1C(=C(S2)NC(=O)C3=CC=CC=C3C(F)(F)F)C(=O)N4CC(C4)(F)F

>  <Isomeric SMILES>
C1COCC2=C1C(=C(S2)NC(=O)C3=CC=CC=C3C(F)(F)F)C(=O)N4CC(C4)(F)F

>  <InChI Std. ID>
InChI=1S/C19H15F5N2O3S/c20-18(21)8-26(9-18)17(28)14-11-5-6-29-7-13(11)30-16(14)25-15(27)10-3-1-2-4-12(10)19(22,23)24/h1-4H,5-9H2,(H,25,27)

>  <InChI Key>
HFQXITZIZRQNOH-UHFFFAOYSA-N

