
 AC1NWZI7

 33 35  0  0  0  0  0  0  0  0999 V2000
   -0.8454    0.8375    1.4331 C   0  0  0  0  0
   -1.6539    0.5922    0.3219 C   0  0  0  0  0
   -1.0727    0.2809   -0.9068 C   0  0  0  0  0
    0.3138    0.2230   -1.0181 C   0  0  0  0  0
    1.1374    0.4663    0.0858 C   0  0  0  0  0
    0.5458    0.7697    1.3191 C   0  0  0  0  0
    2.6049    0.4084   -0.0343 C   0  0  0  0  0
    3.3930    1.4073   -0.4974 C   0  0  0  0  0
    4.8055    1.1958   -0.5681 C   0  0  0  0  0
    5.9590    1.0585   -0.6364 N   0  0  0  0  0
    2.8467    2.6819   -0.8826 C   0  0  0  0  0
    1.7656    3.2548   -0.3817 N   0  0  0  0  0
    1.4971    4.4650   -0.9880 C   0  0  0  0  0
    2.4092    4.8563   -1.9617 C   0  0  0  0  0
    3.6117    3.6411   -2.1168 S   0  0  0  0  0
    2.2771    6.0699   -2.6546 C   0  0  0  0  0
    1.1830    6.8903   -2.3524 C   0  0  0  0  0
    0.2400    6.5202   -1.3862 C   0  0  0  0  0
    0.4021    5.3032   -0.6999 C   0  0  0  0  0
   -0.9476    7.3959   -1.0696 C   0  0  0  0  0
   -2.1325    6.7701   -1.3112 F   0  0  0  0  0
   -0.9826    7.7729    0.2381 F   0  0  0  0  0
   -0.9813    8.5498   -1.7921 F   0  0  0  0  0
    3.1507   -0.8026    0.3726 O   0  0  0  0  0
    0.8538   -0.0827   -2.2075 F   0  0  0  0  0
   -1.2986    1.0925    2.3886 H   0  0  0  0  0
   -2.7359    0.6495    0.4132 H   0  0  0  0  0
   -1.6898    0.0879   -1.7787 H   0  0  0  0  0
    1.1641    0.9809    2.1893 H   0  0  0  0  0
    3.0014    6.3649   -3.4089 H   0  0  0  0  0
    1.0727    7.8328   -2.8899 H   0  0  0  0  0
   -0.3138    4.9906    0.0568 H   0  0  0  0  0
    2.4258   -1.4183    0.5869 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 29  1  0  0  0
  7 24  1  0  0  0
  7  8  2  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  3  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 32  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 33  1  0  0  0
M  END

>  <Chemical Name>
AC1NWZI7

>  <PubChem CID>
2955100

>  <Formula>
C17H8F4N2OS

>  <Molecular Weight>
364.318000

>  <IUPAC Name>
(Z)-3-(2-fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C(=C1)C(=C(C#N)C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)O)F

>  <Isomeric SMILES>
C1=CC=C(C(=C1)/C(=C(\C#N)/C2=NC3=C(S2)C=CC(=C3)C(F)(F)F)/O)F

>  <InChI Std. ID>
InChI=1S/C17H8F4N2OS/c18-12-4-2-1-3-10(12)15(24)11(8-22)16-23-13-7-9(17(19,20)21)5-6-14(13)25-16/h1-7,24H/b15-11-

>  <InChI Key>
AAIFGBMIUDGWIE-PTNGSMBKSA-N

