
 CHEMBL2178005

 39 40  0  0  0  0  0  0  0  0999 V2000
    2.9912   -0.5178   -1.6568 C   0  0  0  0  0
    2.8155   -0.1883   -0.1743 C   0  0  0  0  0
    3.7207   -1.0710    0.6940 C   0  0  0  0  0
    3.0306    1.2429    0.0553 N   0  0  0  0  0
    2.1107    2.2785    0.0887 C   0  0  0  0  0
    2.8928    3.4198    0.2112 C   0  0  0  0  0
    4.2425    3.0002    0.2519 C   0  0  0  0  0
    4.3135    1.6652    0.1592 N   0  0  0  0  0
    5.4596    3.8778    0.3734 C   0  0  0  0  0
    6.1460    3.6602    1.5269 F   0  0  0  0  0
    6.3364    3.7083   -0.6516 F   0  0  0  0  0
    5.1253    5.1999    0.3744 F   0  0  0  0  0
    0.6515    2.1964   -0.0089 C   0  0  0  0  0
    0.0929    1.0209   -0.0615 N   0  0  0  0  0
   -1.3009    1.0911   -0.1544 O   0  0  0  0  0
   -0.1490    3.5002   -0.0541 C   0  0  0  0  0
   -0.2290    4.0884   -1.7811 S   0  0  0  0  0
   -1.1667    5.5767   -1.5098 C   0  0  0  0  0
   -0.5042    6.7946   -1.3333 C   0  0  0  0  0
   -1.2336    7.9655   -1.1182 C   0  0  0  0  0
   -2.6266    7.9234   -1.0857 C   0  0  0  0  0
   -3.2922    6.7127   -1.2706 C   0  0  0  0  0
   -2.5636    5.5402   -1.4842 C   0  0  0  0  0
    2.3224    0.0892   -2.2762 H   0  0  0  0  0
    2.7673   -1.5714   -1.8502 H   0  0  0  0  0
    4.0167   -0.3235   -1.9895 H   0  0  0  0  0
    1.7976   -0.4313    0.1270 H   0  0  0  0  0
    4.7795   -0.9461    0.4429 H   0  0  0  0  0
    3.4692   -2.1278    0.5562 H   0  0  0  0  0
    3.5949   -0.8304    1.7550 H   0  0  0  0  0
    2.5517    4.4455    0.2554 H   0  0  0  0  0
   -1.5583    0.1521   -0.2250 H   0  0  0  0  0
    0.3240    4.2585    0.5761 H   0  0  0  0  0
   -1.1600    3.3539    0.3360 H   0  0  0  0  0
    0.5813    6.8437   -1.3672 H   0  0  0  0  0
   -0.7143    8.9109   -0.9825 H   0  0  0  0  0
   -3.1939    8.8366   -0.9228 H   0  0  0  0  0
   -4.3787    6.6810   -1.2540 H   0  0  0  0  0
   -3.0942    4.6034   -1.6350 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178005

>  <PubChem CID>
136230168

>  <Formula>
C15H16F3N3OS

>  <Molecular Weight>
343.368000

>  <IUPAC Name>
(NZ)-N-[2-phenylsulfanyl-1-[2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]ethylidene]hydroxylamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N1C(=CC(=N1)C(F)(F)F)C(=NO)CSC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)N1C(=CC(=N1)C(F)(F)F)/C(=N/O)/CSC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C15H16F3N3OS/c1-10(2)21-13(8-14(19-21)15(16,17)18)12(20-22)9-23-11-6-4-3-5-7-11/h3-8,10,22H,9H2,1-2H3/b20-12+

>  <InChI Key>
BSYSOPLODLLXCF-UDWIEESQSA-N

