
 MLS001033855

 32 33  0  0  0  0  0  0  0  0999 V2000
   -1.1215    0.1923   -0.3087 C   0  0  0  0  0
   -0.3313   -1.0806    0.0126 C   0  0  0  0  0
    1.0434   -0.5691   -0.2452 C   0  0  0  0  0
    1.1240    0.7073   -0.2271 N   0  0  0  0  0
   -0.1477    1.3188    0.0347 C   0  0  0  0  0
    2.1818   -1.4176   -0.3780 N   0  0  0  0  0
    3.4975   -0.9146   -0.5622 C   0  0  0  0  0
    3.8234    0.4002   -0.6086 N   0  0  0  0  0
    5.1772    0.6018   -0.7957 C   0  0  0  0  0
    5.9360   -0.5868   -0.9013 C   0  0  0  0  0
    4.8534   -1.8311   -0.7490 S   0  0  0  0  0
    5.7433    1.9758   -0.8685 C   0  0  0  0  0
    4.8873    3.0883   -0.7429 C   0  0  0  0  0
    5.3977    4.3879   -0.8042 C   0  0  0  0  0
    6.7652    4.5951   -0.9917 C   0  0  0  0  0
    7.6258    3.5031   -1.1185 C   0  0  0  0  0
    7.1228    2.1991   -1.0581 C   0  0  0  0  0
    7.2572    5.8574   -1.0499 F   0  0  0  0  0
    1.6221   -0.5008    3.5566 Br  0  0  0  0  0
   -1.2114    0.2143   -1.4204 H   0  0  0  0  0
   -2.1468    0.2675    0.1097 H   0  0  0  0  0
   -0.6575   -1.9109   -0.6497 H   0  0  0  0  0
   -0.3925   -1.3656    1.0846 H   0  0  0  0  0
   -0.1912    1.5649    1.1180 H   0  0  0  0  0
   -0.3323    2.2253   -0.5810 H   0  0  0  0  0
    2.0429   -2.4380   -0.3459 H   0  0  0  0  0
    7.0010   -0.6905   -1.0483 H   0  0  0  0  0
    3.8229    2.9533   -0.5959 H   0  0  0  0  0
    4.7302    5.2340   -0.7056 H   0  0  0  0  0
    8.6859    3.6654   -1.2636 H   0  0  0  0  0
    7.8146    1.3763   -1.1589 H   0  0  0  0  0
    2.1533    0.6920    2.7620 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3  6  1  0  0  0
  4  5  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 30  1  0  0  0
 17 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
MLS001033855

>  <PubChem CID>
16196826

>  <Formula>
C13H13BrFN3S

>  <Molecular Weight>
342.230000

>  <IUPAC Name>
N-(3,4-dihydro-2H-pyrrol-5-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-amine;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(=NC1)NC2=NC(=CS2)C3=CC=C(C=C3)F.Br

>  <Isomeric SMILES>
C1CC(=NC1)NC2=NC(=CS2)C3=CC=C(C=C3)F.Br

>  <InChI Std. ID>
InChI=1S/C13H12FN3S.BrH/c14-10-5-3-9(4-6-10)11-8-18-13(16-11)17-12-2-1-7-15-12;/h3-6,8H,1-2,7H2,(H,15,16,17);1H

>  <InChI Key>
CIGSMHNBASYCPI-UHFFFAOYSA-N

