
 SMR000172341

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.4082   -0.0026    1.2911 C   0  0  0  0  0
    2.5313    0.0104    0.4168 O   0  0  0  0  0
    3.0739    1.2395    0.1596 C   0  0  0  0  0
    3.7870    1.3308   -1.0373 C   0  0  0  0  0
    4.3938    2.5329   -1.4351 C   0  0  0  0  0
    4.3331    3.6702   -0.5936 C   0  0  0  0  0
    3.6104    3.5444    0.6141 C   0  0  0  0  0
    2.9878    2.3491    0.9890 C   0  0  0  0  0
    4.9828    4.9707   -0.9073 C   0  0  0  0  0
    4.3163    6.0619   -0.4841 N   0  0  0  0  0
    4.9005    7.2483   -0.7315 C   0  0  0  0  0
    6.1155    7.4731   -1.3795 C   0  0  0  0  0
    6.8112    6.3177   -1.8206 C   0  0  0  0  0
    6.2146    5.0671   -1.5443 C   0  0  0  0  0
    8.1218    6.2905   -2.5645 C   0  0  0  0  0
    9.0547    5.5214   -1.9383 F   0  0  0  0  0
    7.9907    5.7722   -3.8165 F   0  0  0  0  0
    8.7051    7.5081   -2.7315 F   0  0  0  0  0
    6.3665    8.8895   -1.4285 C   0  0  0  0  0
    5.3782    9.6490   -0.8318 C   0  0  0  0  0
    4.1279    8.6791   -0.2170 S   0  0  0  0  0
    5.4254   11.0654   -0.7509 C   0  0  0  0  0
    6.4812   11.6934   -1.2822 C   0  0  0  0  0
    7.5751   10.9269   -1.9403 C   0  0  0  0  0
    8.5404   11.5091   -2.4239 O   0  0  0  0  0
    7.4541    9.5566   -1.9764 N   0  0  0  0  0
    4.4035   11.7456   -0.1334 O   0  0  0  0  0
    5.0399    2.6829   -2.6389 O   0  0  0  0  0
    5.0851    1.5652   -3.5180 C   0  0  0  0  0
    0.9855   -1.0119    1.2736 H   0  0  0  0  0
    0.6324    0.6908    0.9487 H   0  0  0  0  0
    1.7055    0.2145    2.3215 H   0  0  0  0  0
    3.8340    0.4379   -1.6525 H   0  0  0  0  0
    3.5331    4.3987    1.2868 H   0  0  0  0  0
    2.4629    2.3176    1.9377 H   0  0  0  0  0
    6.7450    4.1619   -1.8369 H   0  0  0  0  0
    6.5875   12.7697   -1.2559 H   0  0  0  0  0
    8.2099    9.0454   -2.4214 H   0  0  0  0  0
    3.7526   11.0893    0.1755 H   0  0  0  0  0
    5.6035    1.8794   -4.4289 H   0  0  0  0  0
    4.0786    1.2429   -3.8044 H   0  0  0  0  0
    5.6577    0.7429   -3.0767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 36  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  2  0  0  0
 19 26  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 37  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 38  1  0  0  0
 27 39  1  0  0  0
 28 29  1  0  0  0
 29 40  1  0  0  0
 29 41  1  0  0  0
 29 42  1  0  0  0
M  END

>  <Chemical Name>
SMR000172341

>  <PubChem CID>
54684582

>  <Formula>
C19H13F3N2O4S

>  <Molecular Weight>
422.378000

>  <IUPAC Name>


>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O)OC

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O)OC

>  <InChI Std. ID>
InChI=1S/C19H13F3N2O4S/c1-27-8-3-4-9(13(5-8)28-2)11-6-10(19(20,21)22)15-16-17(29-18(15)23-11)12(25)7-14(26)24-16/h3-7H,1-2H3,(H2,24,25,26)

>  <InChI Key>
HPEICIGLBWLNLO-UHFFFAOYSA-N

