
 CHEMBL2178058

 30 31  0  0  0  0  0  0  0  0999 V2000
   -1.1008   -1.7929    0.3738 C   0  0  0  0  0
   -0.8744   -0.6785   -0.4321 C   0  0  0  0  0
    0.3863   -0.0774   -0.4563 C   0  0  0  0  0
    1.4304   -0.5921    0.3186 C   0  0  0  0  0
    1.1902   -1.6991    1.1391 C   0  0  0  0  0
   -0.0700   -2.3014    1.1619 C   0  0  0  0  0
    3.0190    0.2162    0.2794 S   0  0  0  0  0
    4.0844   -1.1919   -0.1908 C   0  0  0  0  0
    5.5382   -0.7253   -0.2238 C   0  0  0  0  0
    6.3406   -0.8232    0.8034 N   0  0  0  0  0
    5.7150   -1.3932    1.9152 O   0  0  0  0  0
    6.0902   -0.1243   -1.4930 C   0  0  0  0  0
    5.2999    0.1177   -2.6234 C   0  0  0  0  0
    5.8753    0.6650   -3.7739 C   0  0  0  0  0
    7.2303    0.9855   -3.8155 C   0  0  0  0  0
    8.0217    0.7595   -2.6932 C   0  0  0  0  0
    7.4553    0.2080   -1.5411 C   0  0  0  0  0
    4.7985    0.9739   -5.2991 Br  0  0  0  0  0
   -2.0830   -2.2581    0.3958 H   0  0  0  0  0
   -1.6805   -0.2723   -1.0378 H   0  0  0  0  0
    0.5442    0.7975   -1.0826 H   0  0  0  0  0
    1.9731   -2.0939    1.7817 H   0  0  0  0  0
   -0.2487   -3.1611    1.8027 H   0  0  0  0  0
    3.7793   -1.5859   -1.1638 H   0  0  0  0  0
    3.9714   -2.0168    0.5174 H   0  0  0  0  0
    6.4052   -1.3259    2.6014 H   0  0  0  0  0
    4.2370   -0.0987   -2.6329 H   0  0  0  0  0
    7.6749    1.4126   -4.7107 H   0  0  0  0  0
    9.0793    1.0114   -2.7106 H   0  0  0  0  0
    8.0950    0.0414   -0.6762 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 27  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 28  1  0  0  0
 16 17  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178058

>  <PubChem CID>
71455388

>  <Formula>
C14H12BrNOS

>  <Molecular Weight>
322.220000

>  <IUPAC Name>
(NZ)-N-[1-(3-bromophenyl)-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

>  <Isomeric SMILES>
C1=CC=C(C=C1)SC/C(=N\O)/C2=CC(=CC=C2)Br

>  <InChI Std. ID>
InChI=1S/C14H12BrNOS/c15-12-6-4-5-11(9-12)14(16-17)10-18-13-7-2-1-3-8-13/h1-9,17H,10H2/b16-14+

>  <InChI Key>
MMYKUGCCHDDYTD-JQIJEIRASA-N

