
 CHEMBL2177998

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.2364   -0.6445    1.8245 C   0  0  0  0  0
    1.4162    0.5730    1.3316 C   0  0  0  0  0
    0.9488    0.3088   -0.1216 C   0  0  0  0  0
    0.1326    0.6062    2.1873 C   0  0  0  0  0
    2.3247    1.8286    1.3791 C   0  0  0  0  0
    2.1535    2.9497    2.2249 C   0  0  0  0  0
    3.1304    3.9698    2.2601 C   0  0  0  0  0
    4.2557    3.9202    1.4346 C   0  0  0  0  0
    4.4414    2.8392    0.5803 C   0  0  0  0  0
    3.4758    1.8255    0.5456 C   0  0  0  0  0
    5.6667    2.7568   -0.2787 C   0  0  0  0  0
    6.4151    1.6998   -0.4472 N   0  0  0  0  0
    6.0381    0.6218    0.3568 O   0  0  0  0  0
    6.0669    4.0216   -1.0327 C   0  0  0  0  0
    7.4081    4.8554   -0.1080 S   0  0  0  0  0
    7.6874    6.3559   -1.0340 C   0  0  0  0  0
    8.9488    6.9538   -0.9043 C   0  0  0  0  0
    9.2457    8.1530   -1.5564 C   0  0  0  0  0
    8.2799    8.7728   -2.3435 C   0  0  0  0  0
    7.0191    8.1954   -2.4728 C   0  0  0  0  0
    6.7227    6.9953   -1.8180 C   0  0  0  0  0
    3.0650    5.4288    3.4851 Br  0  0  0  0  0
    1.1024    2.9761    3.1039 O   0  0  0  0  0
    0.1548    4.0130    2.8358 C   0  0  0  0  0
    2.6142   -0.4771    2.8403 H   0  0  0  0  0
    3.0998   -0.8539    1.1836 H   0  0  0  0  0
    1.6257   -1.5548    1.8418 H   0  0  0  0  0
    1.7789    0.0959   -0.8029 H   0  0  0  0  0
    0.4049    1.1726   -0.5216 H   0  0  0  0  0
    0.2792   -0.5586   -0.1700 H   0  0  0  0  0
    0.3526    0.7031    3.2557 H   0  0  0  0  0
   -0.4388   -0.3241    2.0762 H   0  0  0  0  0
   -0.5337    1.4178    1.8798 H   0  0  0  0  0
    5.0014    4.7061    1.5056 H   0  0  0  0  0
    3.6540    0.9873   -0.1263 H   0  0  0  0  0
    6.7541   -0.0207    0.1934 H   0  0  0  0  0
    5.1938    4.6691   -1.1382 H   0  0  0  0  0
    6.4252    3.7486   -2.0300 H   0  0  0  0  0
    9.7156    6.4902   -0.2862 H   0  0  0  0  0
   10.2290    8.6023   -1.4431 H   0  0  0  0  0
    8.5065    9.7083   -2.8482 H   0  0  0  0  0
    6.2595    8.6847   -3.0774 H   0  0  0  0  0
    5.7202    6.5977   -1.9252 H   0  0  0  0  0
    0.1380    4.7055    3.6825 H   0  0  0  0  0
   -0.8390    3.5619    2.7681 H   0  0  0  0  0
    0.3478    4.5616    1.9072 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
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  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 19 20  1  0  0  0
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 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2177998

>  <PubChem CID>
71459024

>  <Formula>
C19H22BrNO2S

>  <Molecular Weight>
408.354000

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

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=C(C(=CC(=C1)C(=NO)CSC2=CC=CC=C2)Br)OC

>  <Isomeric SMILES>
CC(C)(C)C1=C(C(=CC(=C1)/C(=N/O)/CSC2=CC=CC=C2)Br)OC

>  <InChI Std. ID>
InChI=1S/C19H22BrNO2S/c1-19(2,3)15-10-13(11-16(20)18(15)23-4)17(21-22)12-24-14-8-6-5-7-9-14/h5-11,22H,12H2,1-4H3/b21-17+

>  <InChI Key>
ATWKSGGPIZQIIY-HEHNFIMWSA-N

