
 CHEMBL2177989

 49 50  0  0  0  0  0  0  0  0999 V2000
    1.1953   -0.6130    0.5520 C   0  0  0  0  0
    2.6668   -0.1914    0.3571 C   0  0  0  0  0
    3.4755   -0.8758    1.4839 C   0  0  0  0  0
    3.0935   -0.7946   -1.0077 C   0  0  0  0  0
    2.9697    1.3313    0.3625 C   0  0  0  0  0
    2.0408    2.3669    0.6225 C   0  0  0  0  0
    2.4598    3.7154    0.5766 C   0  0  0  0  0
    3.7815    4.0494    0.2621 C   0  0  0  0  0
    4.7364    3.0539    0.0835 C   0  0  0  0  0
    4.3163    1.7187    0.1129 C   0  0  0  0  0
    6.1874    3.4025   -0.1218 C   0  0  0  0  0
    6.8365    4.3825    0.4425 N   0  0  0  0  0
    6.1015    5.0694    1.4072 O   0  0  0  0  0
    6.9893    2.5482   -1.1006 C   0  0  0  0  0
    7.9401    1.2496   -0.2181 S   0  0  0  0  0
    9.2201    2.2191    0.5734 C   0  0  0  0  0
   10.1744    2.8192   -0.2626 C   0  0  0  0  0
   11.2578    3.5321    0.2535 C   0  0  0  0  0
   11.4107    3.6539    1.6258 C   0  0  0  0  0
   10.4797    3.0611    2.4745 C   0  0  0  0  0
    9.3682    2.3379    1.9698 C   0  0  0  0  0
    8.4445    1.7275    2.9965 C   0  0  0  0  0
    9.0430    0.6931    3.6607 F   0  0  0  0  0
    8.1067    2.6241    3.9729 F   0  0  0  0  0
    7.2609    1.2358    2.5438 F   0  0  0  0  0
    1.3385    5.1838    1.0451 Br  0  0  0  0  0
    0.7930    2.0266    1.0753 O   0  0  0  0  0
   -0.2923    2.4798    0.2665 C   0  0  0  0  0
    0.5501   -0.1918   -0.2257 H   0  0  0  0  0
    0.8117   -0.3246    1.5360 H   0  0  0  0  0
    1.0871   -1.7034    0.4895 H   0  0  0  0  0
    3.2197   -0.4517    2.4618 H   0  0  0  0  0
    4.5569   -0.7666    1.3507 H   0  0  0  0  0
    3.2694   -1.9517    1.5214 H   0  0  0  0  0
    2.5575   -0.3120   -1.8339 H   0  0  0  0  0
    2.8750   -1.8684   -1.0522 H   0  0  0  0  0
    4.1653   -0.6880   -1.2045 H   0  0  0  0  0
    4.0719    5.0957    0.2099 H   0  0  0  0  0
    5.0611    0.9388   -0.0203 H   0  0  0  0  0
    6.7403    5.7329    1.7288 H   0  0  0  0  0
    7.6626    3.1885   -1.6801 H   0  0  0  0  0
    6.3213    2.0584   -1.8155 H   0  0  0  0  0
   10.0992    2.7185   -1.3473 H   0  0  0  0  0
   11.9845    3.9872   -0.4192 H   0  0  0  0  0
   12.2585    4.1963    2.0391 H   0  0  0  0  0
   10.6171    3.1517    3.5525 H   0  0  0  0  0
   -0.8627    3.2320    0.8200 H   0  0  0  0  0
   -0.9656    1.6340    0.0957 H   0  0  0  0  0
    0.0174    2.8726   -0.7076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 39  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  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 43  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177989

>  <PubChem CID>
71459023

>  <Formula>
C20H21BrF3NO2S

>  <Molecular Weight>
476.352000

>  <IUPAC Name>
(NZ)-N-[1-(3-bromo-5-tert-butyl-4-methoxyphenyl)-2-[2-(trifluoromethyl)phenyl]sulfanylethylidene]hydroxylamine

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)C1=C(C(=CC(=C1)C(=NO)CSC2=CC=CC=C2C(F)(F)F)Br)OC

>  <Isomeric SMILES>
CC(C)(C)C1=C(C(=CC(=C1)/C(=N/O)/CSC2=CC=CC=C2C(F)(F)F)Br)OC

>  <InChI Std. ID>
InChI=1S/C20H21BrF3NO2S/c1-19(2,3)14-9-12(10-15(21)18(14)27-4)16(25-26)11-28-17-8-6-5-7-13(17)20(22,23)24/h5-10,26H,11H2,1-4H3/b25-16+

>  <InChI Key>
GLKJFLNIJSERHN-PCLIKHOPSA-N

