
 BDBM109171

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.6767    0.1273    0.0300 C   0  0  0  0  0
    2.1384   -0.1111    0.0226 C   0  0  0  0  0
    3.0594    0.8318   -0.0056 N   0  0  0  0  0
    2.7519    1.8023   -0.0231 H   0  0  0  0  0
    4.3619    0.3764   -0.0087 C   0  0  0  0  0
    4.4349   -0.9965    0.0214 C   0  0  0  0  0
    2.8495   -1.6658    0.0519 S   0  0  0  0  0
    5.4806    1.2563   -0.0385 C   0  0  0  0  0
    6.4246    2.0002   -0.0601 C   0  0  0  0  0
    7.5434    2.8888   -0.0779 C   0  0  0  0  0
    7.5613    3.9998   -0.9120 C   0  0  0  0  0
    8.5736    4.8922   -0.9579 N   0  0  0  0  0
    9.6215    4.6708   -0.1311 C   0  0  0  0  0
    9.7094    3.5739    0.7141 C   0  0  0  0  0
    8.6458    2.6723    0.7463 C   0  0  0  0  0
   10.7072    5.5346   -0.1407 O   0  0  0  0  0
   10.4617    6.8545   -0.4408 C   0  0  0  0  0
    9.4607    7.5983    0.1907 C   0  0  0  0  0
    9.3023    8.9509   -0.1142 C   0  0  0  0  0
   10.1559    9.5637   -1.0316 C   0  0  0  0  0
   11.1725    8.8273   -1.6407 C   0  0  0  0  0
   11.3309    7.4738   -1.3395 C   0  0  0  0  0
    0.1054   -0.8061    0.0153 H   0  0  0  0  0
    0.3863    0.7149   -0.8466 H   0  0  0  0  0
    0.3907    0.6860    0.9266 H   0  0  0  0  0
    5.3102   -1.6344    0.0272 H   0  0  0  0  0
    6.7414    4.2210   -1.5894 H   0  0  0  0  0
   10.5843    3.4327    1.3403 H   0  0  0  0  0
    8.6933    1.8154    1.4128 H   0  0  0  0  0
    8.8018    7.1343    0.9177 H   0  0  0  0  0
    8.5180    9.5286    0.3674 H   0  0  0  0  0
   10.0342   10.6182   -1.2666 H   0  0  0  0  0
   11.8441    9.3091   -2.3467 H   0  0  0  0  0
   12.1284    6.9042   -1.8081 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  8  9  3  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 28  1  0  0  0
 15 29  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
 19 31  1  0  0  0
 20 21  1  0  0  0
 20 32  1  0  0  0
 21 22  2  0  0  0
 21 33  1  0  0  0
 22 34  1  0  0  0
M  CHG  1   3   1
M  END

>  <Chemical Name>
BDBM109171

>  <PubChem CID>
58443455

>  <Formula>
C17H13N2OS+

>  <Molecular Weight>
293.364000

>  <IUPAC Name>
2-methyl-4-[2-(6-phenoxypyridin-3-yl)ethynyl]-1,3-thiazol-3-ium

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=[NH+]C(=CS1)C#CC2=CN=C(C=C2)OC3=CC=CC=C3

>  <Isomeric SMILES>
CC1=[NH+]C(=CS1)C#CC2=CN=C(C=C2)OC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C17H12N2OS/c1-13-19-15(12-21-13)9-7-14-8-10-17(18-11-14)20-16-5-3-2-4-6-16/h2-6,8,10-12H,1H3/p+1

>  <InChI Key>
AJLSIFSVPXGSSU-UHFFFAOYSA-O

