
 SMR000180629

 40 43  0  0  0  0  0  0  0  0999 V2000
    5.6622    1.4765    4.8864 C   0  0  0  0  0
    6.0277    1.1298    3.4737 C   0  0  0  0  0
    5.2725    0.1981    2.7538 C   0  0  0  0  0
    5.6325   -0.1502    1.4503 C   0  0  0  0  0
    6.7682    0.4100    0.8490 C   0  0  0  0  0
    7.5258    1.3397    1.5740 C   0  0  0  0  0
    7.1618    1.6910    2.8766 C   0  0  0  0  0
    7.1636    0.0240   -0.5605 C   0  0  0  0  0
    7.4220   -1.4113   -0.7001 N   0  0  0  0  0
    8.5695   -1.9409   -0.1341 C   0  0  0  0  0
    8.8408   -3.2458   -0.2149 C   0  0  0  0  0
    7.9166   -4.1310   -0.8737 C   0  0  0  0  0
    6.7722   -3.6843   -1.4273 C   0  0  0  0  0
    6.4936   -2.2011   -1.3922 C   0  0  0  0  0
    5.5080   -1.7172   -1.9481 O   0  0  0  0  0
    5.8900   -4.6385   -2.0336 C   0  0  0  0  0
    6.2681   -5.8082   -2.5293 N   0  0  0  0  0
    5.1870   -6.5350   -2.9964 C   0  0  0  0  0
    5.2431   -7.8112   -3.5924 C   0  0  0  0  0
    4.0639   -8.4323   -4.0186 C   0  0  0  0  0
    2.8365   -7.7966   -3.8596 C   0  0  0  0  0
    2.7565   -6.5324   -3.2684 C   0  0  0  0  0
    3.9476   -5.9221   -2.8403 C   0  0  0  0  0
    4.1719   -4.4071   -2.0694 S   0  0  0  0  0
    4.5828    1.3832    5.0460 H   0  0  0  0  0
    5.9361    2.5114    5.1172 H   0  0  0  0  0
    6.1809    0.8090    5.5813 H   0  0  0  0  0
    4.3949   -0.2632    3.2024 H   0  0  0  0  0
    5.0222   -0.8680    0.9056 H   0  0  0  0  0
    8.4086    1.7970    1.1326 H   0  0  0  0  0
    7.7697    2.4083    3.4231 H   0  0  0  0  0
    8.0724    0.5564   -0.8694 H   0  0  0  0  0
    6.3712    0.3509   -1.2437 H   0  0  0  0  0
    9.2375   -1.2542    0.3786 H   0  0  0  0  0
    9.7381   -3.6645    0.2291 H   0  0  0  0  0
    8.1729   -5.1879   -0.8830 H   0  0  0  0  0
    6.2030   -8.3027   -3.7155 H   0  0  0  0  0
    4.1106   -9.4175   -4.4774 H   0  0  0  0  0
    1.9268   -8.2882   -4.1973 H   0  0  0  0  0
    1.7992   -6.0367   -3.1419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
SMR000180629

>  <PubChem CID>
1472015

>  <Formula>
C20H16N2OS

>  <Molecular Weight>
332.421000

>  <IUPAC Name>
3-(1,3-benzothiazol-2-yl)-1-[(4-methylphenyl)methyl]pyridin-2-one

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(C=C1)CN2C=CC=C(C2=O)C3=NC4=CC=CC=C4S3

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CN2C=CC=C(C2=O)C3=NC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C20H16N2OS/c1-14-8-10-15(11-9-14)13-22-12-4-5-16(20(22)23)19-21-17-6-2-3-7-18(17)24-19/h2-12H,13H2,1H3

>  <InChI Key>
DCDKMESAFQTANT-UHFFFAOYSA-N

