
 CHEMBL2177991

 36 37  0  0  0  0  0  0  0  0999 V2000
   -1.2411   -0.6299   -0.2292 C   0  0  0  0  0
   -0.7245   -1.9226   -0.3006 C   0  0  0  0  0
    0.5686   -2.1329   -0.7843 C   0  0  0  0  0
    1.3507   -1.0480   -1.1910 C   0  0  0  0  0
    0.8263    0.2454   -1.1253 C   0  0  0  0  0
   -0.4680    0.4543   -0.6433 C   0  0  0  0  0
    2.9992   -1.3231   -1.8024 S   0  0  0  0  0
    3.9153   -1.0403   -0.2494 C   0  0  0  0  0
    5.4021   -1.2838   -0.4973 C   0  0  0  0  0
    6.2502   -0.3260   -0.7591 N   0  0  0  0  0
    5.6407    0.9309   -0.7873 O   0  0  0  0  0
    5.9351   -2.6978   -0.4468 C   0  0  0  0  0
    5.1218   -3.8077   -0.1814 C   0  0  0  0  0
    5.6590   -5.1080   -0.1381 C   0  0  0  0  0
    7.0310   -5.2899   -0.3743 C   0  0  0  0  0
    7.8644   -4.1974   -0.6505 C   0  0  0  0  0
    7.3040   -2.9089   -0.6807 C   0  0  0  0  0
    9.3407   -4.3795   -0.9162 C   0  0  0  0  0
    9.7069   -3.9350   -2.1490 F   0  0  0  0  0
   10.1161   -3.7046   -0.0245 F   0  0  0  0  0
    9.7435   -5.6791   -0.8524 F   0  0  0  0  0
    4.7819   -6.3039    0.1582 C   0  0  0  0  0
    4.7838   -7.2126   -0.8540 F   0  0  0  0  0
    5.1866   -6.9764    1.2700 F   0  0  0  0  0
    3.4768   -5.9798    0.3713 F   0  0  0  0  0
   -2.2496   -0.4674    0.1435 H   0  0  0  0  0
   -1.3296   -2.7686    0.0148 H   0  0  0  0  0
    0.9549   -3.1469   -0.8438 H   0  0  0  0  0
    1.4168    1.0980   -1.4517 H   0  0  0  0  0
   -0.8737    1.4619   -0.5950 H   0  0  0  0  0
    3.5470   -1.7023    0.5389 H   0  0  0  0  0
    3.7370   -0.0214    0.1055 H   0  0  0  0  0
    6.3756    1.5163   -1.0501 H   0  0  0  0  0
    4.0540   -3.6944   -0.0108 H   0  0  0  0  0
    7.4506   -6.2975   -0.3449 H   0  0  0  0  0
    7.9560   -2.0611   -0.8968 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 33  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
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 16 18  1  0  0  0
 17 36  1  0  0  0
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 22 25  1  0  0  0
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 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177991

>  <PubChem CID>
71455381

>  <Formula>
C16H11F6NOS

>  <Molecular Weight>
379.320000

>  <IUPAC Name>
(NZ)-N-[1-[3,5-bis(trifluoromethyl)phenyl]-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)SCC(=NO)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)SC/C(=N\O)/C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H11F6NOS/c17-15(18,19)11-6-10(7-12(8-11)16(20,21)22)14(23-24)9-25-13-4-2-1-3-5-13/h1-8,24H,9H2/b23-14+

>  <InChI Key>
DAXJSKBHGDKHBM-OEAKJJBVSA-N

