
 CHEMBL2178052

 31 32  0  0  0  0  0  0  0  0999 V2000
   -1.1568   -0.3200    0.3040 C   0  0  0  0  0
   -0.9261   -1.4453   -0.4863 C   0  0  0  0  0
    0.3084   -1.6166   -1.1169 C   0  0  0  0  0
    1.3199   -0.6665   -0.9519 C   0  0  0  0  0
    1.0770    0.4683   -0.1713 C   0  0  0  0  0
   -0.1572    0.6390    0.4584 C   0  0  0  0  0
    2.8988   -0.9062   -1.7431 S   0  0  0  0  0
    3.9186   -1.1622   -0.2524 C   0  0  0  0  0
    5.3821   -1.3317   -0.6402 C   0  0  0  0  0
    6.2087   -0.3373   -0.8160 N   0  0  0  0  0
    5.5875    0.8999   -0.6229 O   0  0  0  0  0
    5.9214   -2.7236   -0.7803 C   0  0  0  0  0
    7.2749   -2.9504   -0.4914 C   0  0  0  0  0
    7.8166   -4.2329   -0.5911 C   0  0  0  0  0
    7.0113   -5.2985   -0.9910 C   0  0  0  0  0
    5.6633   -5.0815   -1.2951 C   0  0  0  0  0
    5.1178   -3.7949   -1.1882 C   0  0  0  0  0
    4.8394   -6.1762   -1.7167 C   0  0  0  0  0
    4.1683   -7.0620   -2.0529 N   0  0  0  0  0
   -2.1181   -0.1869    0.7938 H   0  0  0  0  0
   -1.7084   -2.1892   -0.6140 H   0  0  0  0  0
    0.4717   -2.4970   -1.7337 H   0  0  0  0  0
    1.8438    1.2302   -0.0517 H   0  0  0  0  0
   -0.3387    1.5222    1.0655 H   0  0  0  0  0
    3.5644   -2.0495    0.2823 H   0  0  0  0  0
    3.8179   -0.3186    0.4371 H   0  0  0  0  0
    6.2885    1.5292   -0.8771 H   0  0  0  0  0
    7.9157   -2.1276   -0.1781 H   0  0  0  0  0
    8.8663   -4.3980   -0.3582 H   0  0  0  0  0
    7.4428   -6.2952   -1.0684 H   0  0  0  0  0
    4.0725   -3.6451   -1.4467 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 14 15  2  0  0  0
 14 29  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 31  1  0  0  0
 18 19  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178052

>  <PubChem CID>
71450021

>  <Formula>
C15H12N2OS

>  <Molecular Weight>
268.334000

>  <IUPAC Name>
3-[(Z)-N-hydroxy-C-(phenylsulfanylmethyl)carbonimidoyl]benzonitrile

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C15H12N2OS/c16-10-12-5-4-6-13(9-12)15(17-18)11-19-14-7-2-1-3-8-14/h1-9,18H,11H2/b17-15+

>  <InChI Key>
HYZDAZHCHOYMFF-BMRADRMJSA-N

