
 CHEMBL59741

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.6029    0.8986   -0.8547 C   0  0  0  0  0
   -0.9072    0.9291   -1.1874 C   0  0  0  0  0
   -1.4353   -0.3530   -1.7196 N   0  0  0  0  0
   -0.8452   -1.5851   -1.1372 C   0  0  0  0  0
    0.6615   -1.4598   -0.8257 C   0  0  0  0  0
    1.0497   -0.2633   -0.0525 N   0  0  0  0  0
    0.4586   -0.2209    1.3008 C   0  0  0  0  0
    0.9373   -1.3491    2.2308 C   0  0  0  0  0
    0.3005   -1.2477    3.6002 C   0  0  0  0  0
   -0.9448   -1.8531    3.8436 C   0  0  0  0  0
   -1.5047   -1.7366    5.1041 C   0  0  0  0  0
   -0.8565   -1.0291    6.1129 C   0  0  0  0  0
    0.3628   -0.4130    5.8987 C   0  0  0  0  0
    0.9398   -0.5243    4.6295 C   0  0  0  0  0
   -1.5603   -1.0218    7.3148 N   0  0  0  0  0
   -2.7556   -1.7029    7.3085 C   0  0  0  0  0
   -3.5172   -1.8226    8.2537 O   0  0  0  0  0
   -3.0362   -2.3964    5.7016 S   0  0  0  0  0
   -2.8256   -0.4104   -1.9766 C   0  0  0  0  0
   -3.4716   -1.6175   -2.3018 C   0  0  0  0  0
   -4.8513   -1.6941   -2.5316 C   0  0  0  0  0
   -5.6357   -0.5508   -2.4625 C   0  0  0  0  0
   -5.0387    0.6792   -2.1829 C   0  0  0  0  0
   -3.6461    0.7333   -1.9594 C   0  0  0  0  0
   -5.8523    1.9457   -2.1066 C   0  0  0  0  0
   -5.7705    2.5424   -0.8841 F   0  0  0  0  0
   -5.4441    2.8844   -3.0053 F   0  0  0  0  0
   -7.1814    1.7590   -2.3404 F   0  0  0  0  0
    1.1696    0.9036   -1.7960 H   0  0  0  0  0
    0.8819    1.8303   -0.3467 H   0  0  0  0  0
   -1.0494    1.7201   -1.9343 H   0  0  0  0  0
   -1.4585    1.2121   -0.2819 H   0  0  0  0  0
   -1.3839   -1.8568   -0.2206 H   0  0  0  0  0
   -0.9341   -2.4181   -1.8431 H   0  0  0  0  0
    1.0105   -2.3714   -0.3286 H   0  0  0  0  0
    1.2109   -1.4404   -1.7776 H   0  0  0  0  0
   -0.6373   -0.2268    1.2663 H   0  0  0  0  0
    0.7411    0.7341    1.7649 H   0  0  0  0  0
    2.0297   -1.3226    2.3284 H   0  0  0  0  0
    0.6911   -2.3340    1.8175 H   0  0  0  0  0
   -1.4617   -2.4069    3.0647 H   0  0  0  0  0
    0.8662    0.1404    6.6840 H   0  0  0  0  0
    1.8995   -0.0459    4.4404 H   0  0  0  0  0
   -1.2420   -0.5641    8.1549 H   0  0  0  0  0
   -2.9164   -2.5452   -2.3955 H   0  0  0  0  0
   -5.3058   -2.6536   -2.7668 H   0  0  0  0  0
   -6.7076   -0.6229   -2.6363 H   0  0  0  0  0
   -3.2267    1.7151   -1.7540 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 18  1  0  0  0
 11 12  2  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 25  1  0  0  0
 24 48  1  0  0  0
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 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59741

>  <PubChem CID>
10645076

>  <Formula>
C20H20F3N3OS

>  <Molecular Weight>
407.455000

>  <IUPAC Name>
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3H-1,3-benzothiazol-2-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCC2=CC3=C(C=C2)NC(=O)S3)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCC2=CC3=C(C=C2)NC(=O)S3)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H20F3N3OS/c21-20(22,23)15-2-1-3-16(13-15)26-10-8-25(9-11-26)7-6-14-4-5-17-18(12-14)28-19(27)24-17/h1-5,12-13H,6-11H2,(H,24,27)

>  <InChI Key>
DZKFKYARPPSLED-UHFFFAOYSA-N

