
 CHEMBL2178007

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.3148    2.6497   -0.4718 C   0  0  0  0  0
    1.1082    1.5701    0.5809 C   0  0  0  0  0
    1.8756    1.8378    1.8946 C   0  0  0  0  0
    1.3521    0.8853    2.9989 C   0  0  0  0  0
    2.0145    1.1049    4.3546 C   0  0  0  0  0
    3.3259    1.7000    1.7251 N   0  0  0  0  0
    4.3453    2.6175    1.9375 C   0  0  0  0  0
    5.4945    1.8370    1.9572 C   0  0  0  0  0
    5.1042    0.5075    1.6701 C   0  0  0  0  0
    3.7838    0.4542    1.4531 N   0  0  0  0  0
    5.9845   -0.7114    1.6183 C   0  0  0  0  0
    5.6800   -1.6101    2.5929 F   0  0  0  0  0
    5.9085   -1.3702    0.4311 F   0  0  0  0  0
    7.2985   -0.3911    1.7939 F   0  0  0  0  0
    4.2370    4.0651    2.1339 C   0  0  0  0  0
    3.0595    4.6163    2.0438 N   0  0  0  0  0
    3.0976    5.9974    2.2646 O   0  0  0  0  0
    5.5091    4.8716    2.4293 C   0  0  0  0  0
    5.7338    5.0005    4.2383 S   0  0  0  0  0
    7.1381    6.0999    4.2919 C   0  0  0  0  0
    6.9926    7.4744    4.0713 C   0  0  0  0  0
    8.0973    8.3260    4.1763 C   0  0  0  0  0
    9.3494    7.8096    4.5035 C   0  0  0  0  0
    9.4996    6.4421    4.7263 C   0  0  0  0  0
    8.3944    5.5906    4.6248 C   0  0  0  0  0
    0.7470    2.4039   -1.3755 H   0  0  0  0  0
    2.3672    2.7448   -0.7526 H   0  0  0  0  0
    0.9604    3.6197   -0.1089 H   0  0  0  0  0
    1.3938    0.5994    0.1567 H   0  0  0  0  0
    0.0332    1.5114    0.7932 H   0  0  0  0  0
    1.6533    2.8507    2.2276 H   0  0  0  0  0
    1.4876   -0.1621    2.7020 H   0  0  0  0  0
    0.2721    1.0369    3.1181 H   0  0  0  0  0
    3.0831    0.8720    4.3247 H   0  0  0  0  0
    1.5578    0.4504    5.1035 H   0  0  0  0  0
    1.8942    2.1407    4.6864 H   0  0  0  0  0
    6.5054    2.1654    2.1585 H   0  0  0  0  0
    2.1519    6.2364    2.2910 H   0  0  0  0  0
    5.4366    5.8672    1.9823 H   0  0  0  0  0
    6.3871    4.3923    1.9886 H   0  0  0  0  0
    6.0191    7.8971    3.8358 H   0  0  0  0  0
    7.9774    9.3952    4.0161 H   0  0  0  0  0
   10.2059    8.4727    4.5958 H   0  0  0  0  0
   10.4733    6.0383    4.9919 H   0  0  0  0  0
    8.5263    4.5281    4.8227 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  5 36  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 37  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178007

>  <PubChem CID>
136230170

>  <Formula>
C17H20F3N3OS

>  <Molecular Weight>
371.422000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C17H20F3N3OS/c1-3-12(4-2)23-15(10-16(21-23)17(18,19)20)14(22-24)11-25-13-8-6-5-7-9-13/h5-10,12,24H,3-4,11H2,1-2H3/b22-14+

>  <InChI Key>
DOKHOBVXFYVNPJ-HYARGMPZSA-N

