
 CHEMBL2178003

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.6041    0.2136    1.6802 C   0  0  0  0  0
    0.7130   -0.3222    1.9437 N   0  0  0  0  0
    1.9416    0.1710    1.5635 C   0  0  0  0  0
    2.8344   -0.8233    1.9365 C   0  0  0  0  0
    2.0772   -1.8498    2.5529 C   0  0  0  0  0
    0.7753   -1.5205    2.5655 N   0  0  0  0  0
    2.6024   -3.1460    3.1106 C   0  0  0  0  0
    2.2921   -3.3228    4.4221 F   0  0  0  0  0
    2.1320   -4.2303    2.4379 F   0  0  0  0  0
    3.9624   -3.2098    3.0285 F   0  0  0  0  0
    2.2393    1.4191    0.8701 C   0  0  0  0  0
    1.6697    2.5752    1.0707 N   0  0  0  0  0
    0.7776    2.5967    2.1414 O   0  0  0  0  0
    3.3682    1.4103   -0.1582 C   0  0  0  0  0
    2.7602    0.8221   -1.7702 S   0  0  0  0  0
    4.2855    0.9248   -2.6980 C   0  0  0  0  0
    4.9616    2.1407   -2.8569 C   0  0  0  0  0
    6.1637    2.1931   -3.5670 C   0  0  0  0  0
    6.6892    1.0347   -4.1323 C   0  0  0  0  0
    6.0122   -0.1764   -3.9960 C   0  0  0  0  0
    4.8114   -0.2295   -3.2833 C   0  0  0  0  0
   -0.5853    0.8107    0.7672 H   0  0  0  0  0
   -0.9117    0.8064    2.5449 H   0  0  0  0  0
   -1.3039   -0.6167    1.5471 H   0  0  0  0  0
    3.9071   -0.8239    1.7947 H   0  0  0  0  0
    0.4800    3.5270    2.1469 H   0  0  0  0  0
    4.1936    0.7768    0.1773 H   0  0  0  0  0
    3.7519    2.4309   -0.2593 H   0  0  0  0  0
    4.5585    3.0591   -2.4406 H   0  0  0  0  0
    6.6843    3.1410   -3.6835 H   0  0  0  0  0
    7.6231    1.0745   -4.6864 H   0  0  0  0  0
    6.4177   -1.0791   -4.4450 H   0  0  0  0  0
    4.2940   -1.1816   -3.1881 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 29  1  0  0  0
 18 19  2  0  0  0
 18 30  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 20 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178003

>  <PubChem CID>
136230153

>  <Formula>
C13H12F3N3OS

>  <Molecular Weight>
315.314000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C(=CC(=N1)C(F)(F)F)C(=NO)CSC2=CC=CC=C2

>  <Isomeric SMILES>
CN1C(=CC(=N1)C(F)(F)F)/C(=N/O)/CSC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C13H12F3N3OS/c1-19-11(7-12(17-19)13(14,15)16)10(18-20)8-21-9-5-3-2-4-6-9/h2-7,20H,8H2,1H3/b18-10+

>  <InChI Key>
GNBANOORGPPPTQ-VCHYOVAHSA-N

