Molecule Editor

Molecule ID: FYI-1013671 Edit

Molecule Structure InChIKey: KPTXGIIXJARSHB-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1cccnc1c3cc(S(C)=O)nc4c(C(=O)Nc2ccccc2F)cnn34

Download SDF Download SVG Structure in 2D SDF:

FYI-1013671
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.8841    3.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3167    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6862    5.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    6.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1821    7.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8126    7.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3800    6.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    5.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738    6.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7044    6.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2718    5.2328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7677    7.6046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    8.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 10  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013671-3D
FYIcenter.com

 45 48  0  0  0  0  0  0  0  0999 V2000
   -1.7546   -2.1190    1.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -1.0138    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4963    0.2804    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665    1.3073    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844    1.0103   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.2187   -0.4617 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059   -1.2172    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -2.5230    0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -2.8340    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4739   -4.1649    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828   -4.6139    2.4089 S   0  0  3  0  0  0  0  0  0  0  0  0
    5.0936   -4.6767    1.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -3.3944    3.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968   -5.0491    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261   -4.6935   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -5.3606   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -6.6791   -2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428   -6.9843   -3.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0184   -7.5309   -1.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -8.8571   -2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612   -9.3451   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858  -10.6701   -3.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367  -11.5303   -2.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1746  -11.0581   -1.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1064   -4.4405   -2.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7776   -3.4372   -0.9435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -1.7488    1.6905 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5224  -11.7206   -0.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -4.5797   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
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  5  6  2  0  0  0  0
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  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
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 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
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 23 43  1  0  0  0  0
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 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
$$$$