Molecule FYI-1007547

A

Molecule Summary:

ID: FYI-1007547
Names:
InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N
SMILES: Cc3nnc4[C@H](CC(=O)OC(C)(C)C)N=C(c1ccc(Cl)cc1)c2c(C)c(C)sc2n34

Received at FYIcenter.com on: 2024-02-29

Molecule ID: FYI-1007547 Edit

Molecule Structure InChIKey: DNVXATUJJDPFDM-KRWDZBQOSA-N

Molecule Structure SMILES String: Cc3nnc4[C@H](CC(=O)OC(C)(C)C)N=C(c1ccc(Cl)cc1)c2c(C)c(C)sc2n34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007547
FYIcenter.com

 31 34  0  0  1  0  0  0  0  0999 V2000
    9.0139    3.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    4.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5839    5.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4376    6.4813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0683    6.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3683    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9838    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576    6.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2189    8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5567    8.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625    9.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5228   10.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    9.8881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7624    9.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    7.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    8.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5712    4.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    3.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936    2.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7459    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1108    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5234    2.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7965    4.3890    0.0000 C   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  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  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
 14 10  2  0  0  0  0
 15 12  1  0  0  0  0
  9 16  1  1  0  0  0
 17 16  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
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 22 20  1  0  0  0  0
 23 20  1  0  0  0  0
 24  7  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
 30 27  1  0  0  0  0
 31  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007547-3D
FYIcenter.com

 56 59  0     1  0  0  0  0  0999 V2000
   -0.1192    6.3167    1.4705 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.3800   -0.8085 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592   -1.2481    0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -0.7156   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.2692    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.2285    0.2612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2334   -3.5298    1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -4.0947    1.6415 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648   -1.6359   -0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4427   -2.4608    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    0.0226   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -1.2088   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -2.1087    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    0.5053    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    0.7958   -1.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724   -3.3557    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9114    0.1535   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.4903   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    1.9464    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121   -1.2741   -0.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4251    2.1519   -1.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -3.6374    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0781    0.6220   -2.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6102   -1.0987   -1.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4125   -0.5772    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7799    0.9586   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    2.4924    1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5141    2.7518   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6116    4.1033    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2393    4.6493    1.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -1.7354   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306   -3.1525   -0.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5847   -0.7221   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7109   -1.6203    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2822   -0.0186    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 10  1  0  0  0  0
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  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 32  1  0  0  0  0
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 15 21  1  0  0  0  0
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 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
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 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
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 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
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 27 29  1  0  0  0  0
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 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
$$$$

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2024-03-17, 190👍, 0💬