Molecule Editor

Molecule ID: FYI-1013733 Edit

Molecule Structure InChIKey: RVQURJYOAOMQJJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)S(=O)(=O)c3cc(c1ncccn1)nc4c(C2CCC(F)(F)CC2)cnn34

Download SDF Download SVG Structure in 2D SDF:

FYI-1013733
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.6995    8.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2746    8.6600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    9.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    9.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5332    4.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    6.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    3.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    2.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.9368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6999    1.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6367    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  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
 15 14  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013733-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.0132   -1.3477    2.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -1.3817    2.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -2.5841    3.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1277   -1.4239    0.9367 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -2.7018    0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -0.2138    0.2847 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621   -1.4264    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898   -2.6133    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9890   -2.5707    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6762   -3.9111    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915   -5.0085    1.0646 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259   -6.1805    1.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8868   -6.2879    1.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5905   -5.1066    1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0144   -3.9058    1.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -1.4617    0.9472 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941   -0.2807    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4367    1.0319    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8237    1.6291    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7100    1.2646   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4747   -0.0516   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1537   -0.1905    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7127   -1.4209    1.3539 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1871    0.6974    1.2990 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    0.0705    2.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5530    1.4282    2.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2435    1.7782    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.0267    1.2135 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5859   -0.2477    1.0602 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185   -1.2953    3.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2400   -0.0939   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8254    0.0518    3.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   -0.7330    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    2.2086    2.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8636    1.5703    3.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1382    2.8560    1.1602 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 33  1  0  0  0  0
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  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
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  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  2  0  0  0  0
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M  END
$$$$