
 CHEMBL2178055

 40 41  0  0  0  0  0  0  0  0999 V2000
    3.8189   -0.5384    3.2424 C   0  0  0  0  0
    3.4115   -0.1759    1.8186 C   0  0  0  0  0
    1.9108   -0.3858    1.6245 C   0  0  0  0  0
    3.6822    1.2132    1.5996 O   0  0  0  0  0
    4.8621    1.5693    1.0069 C   0  0  0  0  0
    4.9513    2.9184    0.6564 C   0  0  0  0  0
    6.0851    3.4136    0.0126 C   0  0  0  0  0
    7.1339    2.5540   -0.3115 C   0  0  0  0  0
    7.0609    1.2005    0.0360 C   0  0  0  0  0
    5.9399    0.7262    0.7353 C   0  0  0  0  0
    8.1734    0.2592   -0.3251 C   0  0  0  0  0
    8.0327   -0.9580   -0.7801 N   0  0  0  0  0
    6.7041   -1.3304   -0.9925 O   0  0  0  0  0
    9.6128    0.7537   -0.2126 C   0  0  0  0  0
   10.0426    1.3420    1.4540 S   0  0  0  0  0
    9.6431   -0.0849    2.4462 C   0  0  0  0  0
    8.8583    0.1049    3.5877 C   0  0  0  0  0
    8.5181   -0.9790    4.4017 C   0  0  0  0  0
    8.9703   -2.2561    4.0819 C   0  0  0  0  0
    9.7650   -2.4521    2.9549 C   0  0  0  0  0
   10.1065   -1.3679    2.1399 C   0  0  0  0  0
    4.8818   -0.3368    3.4095 H   0  0  0  0  0
    3.6277   -1.5949    3.4523 H   0  0  0  0  0
    3.2679    0.0680    3.9704 H   0  0  0  0  0
    3.9140   -0.8205    1.0895 H   0  0  0  0  0
    1.3291    0.2466    2.3035 H   0  0  0  0  0
    1.6336   -1.4315    1.7922 H   0  0  0  0  0
    1.6180   -0.1099    0.6059 H   0  0  0  0  0
    4.1243    3.5879    0.8830 H   0  0  0  0  0
    6.1412    4.4676   -0.2498 H   0  0  0  0  0
    7.9918    2.9581   -0.8396 H   0  0  0  0  0
    5.9361   -0.3106    1.0533 H   0  0  0  0  0
    6.7909   -2.2499   -1.3051 H   0  0  0  0  0
    9.7714    1.5645   -0.9301 H   0  0  0  0  0
   10.3024   -0.0477   -0.5001 H   0  0  0  0  0
    8.5002    1.0961    3.8505 H   0  0  0  0  0
    7.9044   -0.8204    5.2836 H   0  0  0  0  0
    8.7075   -3.0996    4.7147 H   0  0  0  0  0
   10.1244   -3.4476    2.7070 H   0  0  0  0  0
   10.7359   -1.5425    1.2749 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  4  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 32  1  0  0  0
 11 14  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  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 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178055

>  <PubChem CID>
71450022

>  <Formula>
C17H19NO2S

>  <Molecular Weight>
301.404000

>  <IUPAC Name>
(NZ)-N-[2-phenylsulfanyl-1-(3-propan-2-yloxyphenyl)ethylidene]hydroxylamine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)OC1=CC=CC(=C1)C(=NO)CSC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C)OC1=CC=CC(=C1)/C(=N/O)/CSC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C17H19NO2S/c1-13(2)20-15-8-6-7-14(11-15)17(18-19)12-21-16-9-4-3-5-10-16/h3-11,13,19H,12H2,1-2H3/b18-17+

>  <InChI Key>
SGDHTADTNFNBBA-ISLYRVAYSA-N

