
 CHEMBL2426621

 29 31  0  0  0  0  0  0  0  0999 V2000
   -1.7939    1.1816    0.3448 C   0  0  0  0  0
   -0.3524    1.4492   -0.1204 C   0  0  0  0  0
    0.4598    0.2041   -0.0138 C   0  0  0  0  0
   -0.1055   -1.0523    0.0228 C   0  0  0  0  0
   -1.5207   -1.3253   -0.0421 C   0  0  0  0  0
   -2.0245   -2.4451    0.0103 O   0  0  0  0  0
   -2.3856   -0.0885   -0.2857 C   0  0  0  0  0
    1.0960   -2.2418    0.1497 S   0  0  0  0  0
    2.2937   -1.0024    0.1056 C   0  0  0  0  0
    1.8390    0.2332    0.0309 N   0  0  0  0  0
    3.6864   -1.3019    0.1206 C   0  0  0  0  0
    4.8329   -1.6607    0.1052 C   0  0  0  0  0
    6.1551   -2.2027    0.0593 C   0  0  0  0  0
    7.2703   -1.3673   -0.0202 C   0  0  0  0  0
    8.5515   -1.9217   -0.0821 C   0  0  0  0  0
    8.7173   -3.3073   -0.0642 C   0  0  0  0  0
    7.6040   -4.1423    0.0168 C   0  0  0  0  0
    6.3241   -3.5905    0.0789 C   0  0  0  0  0
   -1.8022    1.0691    1.4371 H   0  0  0  0  0
   -2.4254    2.0445    0.1057 H   0  0  0  0  0
    0.0896    2.2476    0.4852 H   0  0  0  0  0
   -0.3561    1.7842   -1.1641 H   0  0  0  0  0
   -2.4908    0.0387   -1.3694 H   0  0  0  0  0
   -3.3794   -0.2741    0.1359 H   0  0  0  0  0
    7.1516   -0.2868   -0.0384 H   0  0  0  0  0
    9.4214   -1.2731   -0.1468 H   0  0  0  0  0
    9.7145   -3.7371   -0.1154 H   0  0  0  0  0
    7.7302   -5.2218    0.0294 H   0  0  0  0  0
    5.4605   -4.2489    0.1386 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 23  1  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  3  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 27  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2426621

>  <PubChem CID>
53235518

>  <Formula>
C15H11NOS

>  <Molecular Weight>
253.319000

>  <IUPAC Name>
2-(2-phenylethynyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=C(C(=O)C1)SC(=N2)C#CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CC2=C(C(=O)C1)SC(=N2)C#CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C15H11NOS/c17-13-8-4-7-12-15(13)18-14(16-12)10-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-8H2

>  <InChI Key>
SZGKTGVROKLYCT-UHFFFAOYSA-N

