Molecule Editor

Molecule ID: FYI-1004639 Edit

Molecule Structure InChIKey: ZKAXBGATGRSTPY-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCc2nnc(SCCOc1ccc(CC#N)cc1)n2N

Download SDF Download SVG Structure in 2D SDF:

FYI-1004639
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.8388    3.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2694    4.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8771    4.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    5.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8459    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9785    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  6  5  2  0  0  0  0
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  8  7  2  0  0  0  0
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  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
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 14 13  1  0  0  0  0
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 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004639-3D
FYIcenter.com

 44 45  0  0  0  0  0  0  0  0999 V2000
    4.2144   -3.4912    4.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367   -3.3748    3.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5490   -3.4726    2.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687   -3.3463    0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   -3.4184   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997   -2.3952   -0.9746 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3380   -2.8680   -1.9582 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923   -4.1739   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0325   -5.2513   -3.0841 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1261   -4.0814   -3.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0135   -4.8238   -4.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296   -3.8854   -5.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6918   -4.4051   -6.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391   -5.7583   -6.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7669   -6.1772   -7.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5736   -5.2507   -8.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9228   -5.7885  -11.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3895   -5.8483  -12.1616 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4035   -3.8894   -8.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0946   -4.1140    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2438   -6.5216   -6.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8461   -7.2399   -8.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4222   -5.0332   -9.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9860   -3.1349   -8.8340 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7724   -5.8858   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  4 31  1  0  0  0  0
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  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
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  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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M  END
$$$$