
 CHEMBL2177114

 43 45  0  0  0  0  0  0  0  0999 V2000
   -0.2034   -1.5645    0.3369 C   0  0  0  0  0
   -1.1939   -0.9632   -0.6442 C   0  0  0  0  0
   -0.3214   -0.0463   -1.4898 C   0  0  0  0  0
    0.6660    0.5764   -0.4831 C   0  0  0  0  0
    0.6904   -0.3898    0.7217 C   0  0  0  0  0
    1.9921    0.8234   -1.0326 N   0  0  0  0  0
    2.7169    1.9997   -1.0761 C   0  0  0  0  0
    3.8299    1.6867   -1.8445 C   0  0  0  0  0
    3.7299    0.3151   -2.1779 C   0  0  0  0  0
    2.6179   -0.2108   -1.6461 N   0  0  0  0  0
    4.6987   -0.4832   -3.0094 C   0  0  0  0  0
    5.2803   -1.4942   -2.3120 F   0  0  0  0  0
    4.1138   -1.0367   -4.1048 F   0  0  0  0  0
    5.7174    0.2943   -3.4747 F   0  0  0  0  0
    2.3851    3.3026   -0.5100 C   0  0  0  0  0
    1.8801    3.5270    0.6721 N   0  0  0  0  0
    1.7818    2.3928    1.4709 O   0  0  0  0  0
    2.7345    4.5438   -1.3291 C   0  0  0  0  0
    1.5198    4.8141   -2.6530 S   0  0  0  0  0
    2.4427    5.9863   -3.6411 C   0  0  0  0  0
    2.6888    5.6891   -4.9846 C   0  0  0  0  0
    3.4456    6.5596   -5.7729 C   0  0  0  0  0
    3.9542    7.7352   -5.2251 C   0  0  0  0  0
    3.6933    8.0494   -3.8921 C   0  0  0  0  0
    2.9354    7.1807   -3.1034 C   0  0  0  0  0
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    0.3915   -2.3442   -0.1562 H   0  0  0  0  0
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    0.1840   -0.6361   -2.2622 H   0  0  0  0  0
   -0.9130    0.7189   -2.0014 H   0  0  0  0  0
    0.2470    1.5373   -0.1738 H   0  0  0  0  0
    1.6936   -0.7303    0.9975 H   0  0  0  0  0
    0.2662    0.1113    1.5979 H   0  0  0  0  0
    4.6328    2.3531   -2.1302 H   0  0  0  0  0
    1.4032    2.7474    2.2985 H   0  0  0  0  0
    3.7385    4.4344   -1.7547 H   0  0  0  0  0
    2.7483    5.4169   -0.6695 H   0  0  0  0  0
    2.3021    4.7740   -5.4273 H   0  0  0  0  0
    3.6404    6.3158   -6.8146 H   0  0  0  0  0
    4.5475    8.4096   -5.8390 H   0  0  0  0  0
    4.0796    8.9738   -3.4680 H   0  0  0  0  0
    2.7336    7.4515   -2.0713 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 20 21  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2177114

>  <PubChem CID>
136230183

>  <Formula>
C17H18F3N3OS

>  <Molecular Weight>
369.406000

>  <IUPAC Name>
(NZ)-N-[1-[2-cyclopentyl-5-(trifluoromethyl)pyrazol-3-yl]-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC(C1)N2C(=CC(=N2)C(F)(F)F)C(=NO)CSC3=CC=CC=C3

>  <Isomeric SMILES>
C1CCC(C1)N2C(=CC(=N2)C(F)(F)F)/C(=N/O)/CSC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H18F3N3OS/c18-17(19,20)16-10-15(23(21-16)12-6-4-5-7-12)14(22-24)11-25-13-8-2-1-3-9-13/h1-3,8-10,12,24H,4-7,11H2/b22-14+

>  <InChI Key>
BDJKGJROLUWNRW-HYARGMPZSA-N

