
 CHEMBL354633

 49 52  0  0  0  0  0  0  0  0999 V2000
   -1.1785   -2.2391    0.5241 C   0  0  0  0  0
   -1.0987   -0.9783   -0.0592 C   0  0  0  0  0
    0.1481   -0.3950   -0.2895 C   0  0  0  0  0
    1.3356   -1.0665    0.0543 C   0  0  0  0  0
    1.2365   -2.3313    0.6488 C   0  0  0  0  0
   -0.0126   -2.9136    0.8789 C   0  0  0  0  0
    2.6552   -0.3776   -0.1936 C   0  0  0  0  0
    3.2068    0.5385    0.9239 C   0  0  0  0  0
    4.6387    0.6904    0.5616 N   0  0  0  0  0
    4.9898   -0.4242   -0.2221 N   0  0  0  0  0
    3.8762   -1.2122   -0.4950 C   0  0  0  0  0
    3.9395   -2.3458   -0.9415 O   0  0  0  0  0
    5.4947    1.7786    0.7476 C   0  0  0  0  0
    5.0672    3.0973    1.6884 S   0  0  0  0  0
    6.6647    1.6271    0.0085 N   0  0  0  0  0
    7.8689    2.3592   -0.0272 C   0  0  0  0  0
    8.3458    3.1625    1.0108 C   0  0  0  0  0
    9.5626    3.8723    0.8961 C   0  0  0  0  0
   10.3080    3.7426   -0.2795 C   0  0  0  0  0
    9.8590    2.9117   -1.3069 C   0  0  0  0  0
    8.6535    2.2189   -1.1764 C   0  0  0  0  0
   11.8002    4.5740   -0.5224 Cl  0  0  0  0  0
   10.0352    4.7428    2.0301 C   0  0  0  0  0
   11.2447    4.3588    2.5246 F   0  0  0  0  0
   10.1608    6.0524    1.6796 F   0  0  0  0  0
    9.1923    4.7358    3.1029 F   0  0  0  0  0
    3.0269    0.0452    2.3567 C   0  0  0  0  0
    3.9705   -0.7673    3.0074 C   0  0  0  0  0
    3.7689   -1.1857    4.3247 C   0  0  0  0  0
    2.6177   -0.8086    5.0098 C   0  0  0  0  0
    1.6658   -0.0131    4.3788 C   0  0  0  0  0
    1.8688    0.4118    3.0643 C   0  0  0  0  0
   -2.1479   -2.6969    0.7024 H   0  0  0  0  0
   -2.0070   -0.4497   -0.3368 H   0  0  0  0  0
    0.1834    0.5923   -0.7464 H   0  0  0  0  0
    2.1271   -2.8830    0.9431 H   0  0  0  0  0
   -0.0732   -3.8977    1.3368 H   0  0  0  0  0
    2.5356    0.2281   -1.1069 H   0  0  0  0  0
    2.7301    1.5234    0.8401 H   0  0  0  0  0
    5.8603   -0.9163   -0.0406 H   0  0  0  0  0
    6.5251    0.9839   -0.7619 H   0  0  0  0  0
    7.8034    3.2359    1.9496 H   0  0  0  0  0
   10.4415    2.8017   -2.2193 H   0  0  0  0  0
    8.3294    1.5873   -2.0006 H   0  0  0  0  0
    4.8845   -1.0777    2.5090 H   0  0  0  0  0
    4.5152   -1.8031    4.8183 H   0  0  0  0  0
    2.4631   -1.1329    6.0354 H   0  0  0  0  0
    0.7640    0.2795    4.9103 H   0  0  0  0  0
    1.1081    1.0325    2.5946 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
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 45  1  0  0  0
 29 30  2  0  0  0
 29 46  1  0  0  0
 30 31  1  0  0  0
 30 47  1  0  0  0
 31 32  2  0  0  0
 31 48  1  0  0  0
 32 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL354633

>  <PubChem CID>
44382329

>  <Formula>
C23H17ClF3N3OS

>  <Molecular Weight>
475.914000

>  <IUPAC Name>
(4R,5S)-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-/m1/s1

>  <InChI Key>
DFOIEDQSOJASSS-WOJBJXKFSA-N

