
 Oprea1_705406

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5150   -1.3761   -0.4058 C   0  0  0  0  0
    4.6907   -0.6227   -0.0229 N   0  0  0  0  0
    4.6639    0.6559   -0.0300 C   0  0  0  0  0
    3.7109    1.6661   -0.2826 N   0  0  0  0  0
    4.2668    2.9551   -0.2685 C   0  0  0  0  0
    5.5695    3.0254    0.0502 C   0  0  0  0  0
    6.2372    1.4520    0.3652 S   0  0  0  0  0
    3.4866    4.1594   -0.5609 C   0  0  0  0  0
    2.8826    4.8780    0.4822 C   0  0  0  0  0
    2.1935    6.0616    0.2118 C   0  0  0  0  0
    2.1133    6.5259   -1.0961 C   0  0  0  0  0
    2.7050    5.8265   -2.1415 C   0  0  0  0  0
    3.3934    4.6412   -1.8751 C   0  0  0  0  0
    1.4606    7.6672   -1.3511 F   0  0  0  0  0
    2.3999    1.4630   -0.6436 N   0  0  0  0  0
    1.6490    1.0394    0.3244 C   0  0  0  0  0
    0.2234    0.7159    0.1201 C   0  0  0  0  0
   -0.4944    0.1464    1.1776 C   0  0  0  0  0
   -1.8367   -0.1776    0.9904 C   0  0  0  0  0
   -2.4599    0.0683   -0.2362 C   0  0  0  0  0
   -1.7423    0.6305   -1.2909 C   0  0  0  0  0
   -0.3954    0.9539   -1.1127 C   0  0  0  0  0
   -3.7788   -0.2508   -0.3911 O   0  0  0  0  0
   -2.5619   -0.7390    2.0035 O   0  0  0  0  0
    3.8182   -2.3987   -0.6514 H   0  0  0  0  0
    3.0247   -0.9755   -1.2962 H   0  0  0  0  0
    2.8071   -1.4453    0.4239 H   0  0  0  0  0
    6.1604    3.9290    0.1116 H   0  0  0  0  0
    2.9521    4.5230    1.5076 H   0  0  0  0  0
    1.7257    6.6278    1.0126 H   0  0  0  0  0
    2.6320    6.2098   -3.1533 H   0  0  0  0  0
    3.8596    4.0969   -2.6936 H   0  0  0  0  0
    2.0535    0.8858    1.3423 H   0  0  0  0  0
   -0.0093   -0.0478    2.1282 H   0  0  0  0  0
   -2.2109    0.8201   -2.2518 H   0  0  0  0  0
    0.1648    1.3899   -1.9373 H   0  0  0  0  0
   -4.0722    0.0181   -1.2760 H   0  0  0  0  0
   -1.9935   -0.8833    2.7751 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 15  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
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 15 16  2  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 34  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
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 23 37  1  0  0  0
 24 38  1  0  0  0
M  END

>  <Chemical Name>
Oprea1_705406

>  <PubChem CID>
4662995

>  <Formula>
C17H14FN3O2S

>  <Molecular Weight>
343.376000

>  <IUPAC Name>
4-[[4-(4-fluorophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN=C1N(C(=CS1)C2=CC=C(C=C2)F)N=CC3=CC(=C(C=C3)O)O

>  <Isomeric SMILES>
CN=C1N(C(=CS1)C2=CC=C(C=C2)F)N=CC3=CC(=C(C=C3)O)O

>  <InChI Std. ID>
InChI=1S/C17H14FN3O2S/c1-19-17-21(20-9-11-2-7-15(22)16(23)8-11)14(10-24-17)12-3-5-13(18)6-4-12/h2-10,22-23H,1H3

>  <InChI Key>
DSLDUNLOIGJICZ-UHFFFAOYSA-N

