Molecule Editor

Molecule ID: FYI-1003343 Edit

Molecule Structure InChIKey: YXMBDTHHYFCMKP-VURMDHGXSA-N

Molecule Structure SMILES String: O=c1[nH]c(=S)[nH]c1=Cc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003343
FYIcenter.com

 14 15  0  0  0  0  0  0  0  0999 V2000
    6.0329    2.0045    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.8985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003343-3D
FYIcenter.com

 22 23  0     0  0  0  0  0  0999 V2000
   -3.2926    2.6542   -0.0235 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.3201    0.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.8686   -0.0073 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -0.0628   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -0.4848    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395   -1.1312    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4573   -0.5163    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -1.1256    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6020    1.1489   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -0.2503   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0778   -0.1906    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.3415   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3409    0.4012    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    0.6673   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1488   -2.2190    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    1.5558   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2831   -0.1572   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293   -0.4980   -2.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -0.3914    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636    0.5488   -2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    0.6550    2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    1.1281   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
$$$$