
 CHEMBL2178006

 42 43  0  0  0  0  0  0  0  0999 V2000
   -0.6531    0.2273   -0.5955 C   0  0  0  0  0
    0.7244    0.1589   -1.2397 C   0  0  0  0  0
    1.8710    0.0298   -0.2175 C   0  0  0  0  0
    1.7241   -1.2427    0.6362 C   0  0  0  0  0
    3.1765    0.1062   -0.8911 N   0  0  0  0  0
    3.8439    1.2234   -1.3673 C   0  0  0  0  0
    5.0463    0.7233   -1.8467 C   0  0  0  0  0
    5.0094   -0.6802   -1.6760 C   0  0  0  0  0
    3.8407   -1.0484   -1.1301 N   0  0  0  0  0
    6.0884   -1.6650   -2.0419 C   0  0  0  0  0
    6.6897   -2.2053   -0.9483 F   0  0  0  0  0
    5.6289   -2.6983   -2.7965 F   0  0  0  0  0
    7.0795   -1.0740   -2.7684 F   0  0  0  0  0
    3.3786    2.6104   -1.3712 C   0  0  0  0  0
    2.3110    2.9108   -0.6881 N   0  0  0  0  0
    1.9694    4.2632   -0.8011 O   0  0  0  0  0
    4.1668    3.6346   -2.1869 C   0  0  0  0  0
    5.4567    4.3899   -1.1399 S   0  0  0  0  0
    6.1658    5.4861   -2.3519 C   0  0  0  0  0
    5.5699    6.7210   -2.6275 C   0  0  0  0  0
    6.1252    7.5688   -3.5889 C   0  0  0  0  0
    7.2776    7.1858   -4.2740 C   0  0  0  0  0
    7.8796    5.9599   -3.9942 C   0  0  0  0  0
    7.3266    5.1131   -3.0317 C   0  0  0  0  0
   -1.4052    0.5040   -1.3419 H   0  0  0  0  0
   -0.6803    0.9739    0.2053 H   0  0  0  0  0
   -0.9454   -0.7410   -0.1788 H   0  0  0  0  0
    0.8600    1.0617   -1.8463 H   0  0  0  0  0
    0.7520   -0.6809   -1.9450 H   0  0  0  0  0
    1.8490    0.8671    0.4880 H   0  0  0  0  0
    1.6367   -2.1380    0.0100 H   0  0  0  0  0
    0.8339   -1.1910    1.2715 H   0  0  0  0  0
    2.5865   -1.3767    1.2986 H   0  0  0  0  0
    5.8640    1.2881   -2.2758 H   0  0  0  0  0
    1.1968    4.3394   -0.2101 H   0  0  0  0  0
    3.4999    4.4085   -2.5788 H   0  0  0  0  0
    4.6321    3.1510   -3.0520 H   0  0  0  0  0
    4.6741    7.0341   -2.0959 H   0  0  0  0  0
    5.6605    8.5285   -3.8005 H   0  0  0  0  0
    7.7103    7.8457   -5.0219 H   0  0  0  0  0
    8.7824    5.6642   -4.5226 H   0  0  0  0  0
    7.8106    4.1635   -2.8184 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  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  5  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 17  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178006

>  <PubChem CID>
136230169

>  <Formula>
C16H18F3N3OS

>  <Molecular Weight>
357.395000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H18F3N3OS/c1-3-11(2)22-14(9-15(20-22)16(17,18)19)13(21-23)10-24-12-7-5-4-6-8-12/h4-9,11,23H,3,10H2,1-2H3/b21-13+

>  <InChI Key>
GDVIGXSFTFBXQN-FYJGNVAPSA-N

