
 CHEMBL169274

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.3051   -1.3275   -0.1336 C   0  0  0  0  0
   -0.9835   -0.1350   -0.7751 C   0  0  0  0  0
    0.3422    0.3013   -0.8166 C   0  0  0  0  0
    1.3704   -0.4556   -0.2287 C   0  0  0  0  0
    1.0267   -1.6500    0.4210 C   0  0  0  0  0
   -0.3014   -2.0817    0.4684 C   0  0  0  0  0
    2.7948    0.0363   -0.3404 C   0  0  0  0  0
    3.3515    0.9832    0.7538 C   0  0  0  0  0
    4.8202    0.7741    0.7196 N   0  0  0  0  0
    5.0469   -0.4125    0.0239 N   0  0  0  0  0
    3.8918   -0.9956   -0.4481 C   0  0  0  0  0
    3.8268   -2.1194   -0.9220 O   0  0  0  0  0
    5.8550    1.6602    1.0216 C   0  0  0  0  0
    7.4064    1.4472    0.4006 S   0  0  0  0  0
    5.4706    2.6365    1.9344 N   0  0  0  0  0
    6.1853    3.7656    2.3908 C   0  0  0  0  0
    6.0198    4.1314    3.7326 C   0  0  0  0  0
    6.7101    5.2293    4.2872 C   0  0  0  0  0
    7.5379    5.9872    3.4537 C   0  0  0  0  0
    7.6694    5.6557    2.1025 C   0  0  0  0  0
    6.9942    4.5513    1.5728 C   0  0  0  0  0
    8.4200    7.3525    4.0325 Cl  0  0  0  0  0
    6.5577    5.5487    5.7492 C   0  0  0  0  0
    7.7301    5.4829    6.4369 F   0  0  0  0  0
    6.0435    6.7882    5.9746 F   0  0  0  0  0
    5.7149    4.6888    6.3946 F   0  0  0  0  0
    2.8007    0.8261    2.1631 C   0  0  0  0  0
    3.0452   -0.3178    2.9384 C   0  0  0  0  0
    2.5369   -0.4206    4.2353 C   0  0  0  0  0
    1.7917    0.6220    4.7808 C   0  0  0  0  0
    1.5470    1.7675    4.0289 C   0  0  0  0  0
    2.0425    1.8675    2.7278 C   0  0  0  0  0
   -2.3349   -1.6736   -0.1090 H   0  0  0  0  0
   -1.7642    0.4502   -1.2542 H   0  0  0  0  0
    0.5674    1.2295   -1.3375 H   0  0  0  0  0
    1.7877   -2.2762    0.8820 H   0  0  0  0  0
   -0.5488   -3.0166    0.9653 H   0  0  0  0  0
    2.8734    0.5669   -1.3035 H   0  0  0  0  0
    3.1773    2.0196    0.4336 H   0  0  0  0  0
    5.9307   -0.9057    0.1068 H   0  0  0  0  0
    4.7770    2.2904    2.5886 H   0  0  0  0  0
    5.3777    3.5314    4.3778 H   0  0  0  0  0
    8.3012    6.2542    1.4490 H   0  0  0  0  0
    7.0989    4.3444    0.5113 H   0  0  0  0  0
    3.6276   -1.1469    2.5421 H   0  0  0  0  0
    2.7191   -1.3189    4.8205 H   0  0  0  0  0
    1.3955    0.5381    5.7899 H   0  0  0  0  0
    0.9617    2.5798    4.4534 H   0  0  0  0  0
    1.8289    2.7708    2.1589 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
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 17 18  1  0  0  0
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 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 43  1  0  0  0
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 23 25  1  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 48  1  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL169274

>  <PubChem CID>
44382706

>  <Formula>
C23H17ClF3N3OS

>  <Molecular Weight>
475.914000

>  <IUPAC Name>
(4S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxo-4,5-diphenylpyrazolidine-1-carbothioamide

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C2C(N(NC2=O)C(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)[C@H]2[C@@H](N(NC2=O)C(=S)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H17ClF3N3OS/c24-18-12-11-16(13-17(18)23(25,26)27)28-22(32)30-20(15-9-5-2-6-10-15)19(21(31)29-30)14-7-3-1-4-8-14/h1-13,19-20H,(H,28,32)(H,29,31)/t19-,20-/m0/s1

>  <InChI Key>
DFOIEDQSOJASSS-PMACEKPBSA-N

