Molecule FYI-1008180

A

Molecule Summary:

ID: FYI-1008180
Names:
InChIKey: BQUNYVHSDKYWOR-BBFVSSQVSA-N
SMILES: CN(C)c6ccc(/N=N/c5ccc(N(c2ccc(/C=C/c1ccc(/C=C(C#N)\\C(=O)O)s1)cc2)c4ccc(/N=N/c3ccc(N(C)C)cc3)cc4)cc5)cc6

Received at FYIcenter.com on: 2024-04-21

Molecule ID: FYI-1008180 Edit

Molecule Structure InChIKey: BQUNYVHSDKYWOR-BBFVSSQVSA-N

Molecule Structure SMILES String: CN(C)c6ccc(/N=N/c5ccc(N(c2ccc(/C=C/c1ccc(/C=C(C#N)\C(=O)O)s1)cc2)c4ccc(/N=N/c3ccc(N(C)C)cc3)cc4)cc5)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1008180
FYIcenter.com

 55 60  0  0  0  0  0  0  0  0999 V2000
   25.1487   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9362   17.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7238   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5114   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2989   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2989   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5114   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7238   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0865   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8740   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6616   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4492   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4492   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6616   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9622   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8158   18.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4465   19.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465   17.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6832   16.9305    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   17.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   16.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   16.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.2529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   15.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   14.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999   15.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3871   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2367   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9361   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5994    0.0000    0.0000 C   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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  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
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 28 24  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  3  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 36 21  1  0  0  0  0
 37 36  2  0  0  0  0
 37 18  1  0  0  0  0
 38 17  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 41  1  0  0  0  0
 45 44  2  0  0  0  0
 46 45  1  0  0  0  0
 47 46  2  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 49  1  0  0  0  0
 53 52  2  0  0  0  0
 53 46  1  0  0  0  0
  2 54  1  0  0  0  0
 50 55  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008180-3D
FYIcenter.com

 93 98  0  0  0  0  0  0  0  0999 V2000
    0.8398   -1.0832    0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    0.0372    0.3841 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0666    0.9329   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505    0.0547    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   -0.9905    2.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1726   -0.9439    3.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9812    0.1563    4.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    0.2993    5.2118 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0849   -0.7908    5.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -0.6547    6.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227    0.3544    7.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0460    0.3932    9.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9938   -0.5742    9.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -0.5318   10.7997 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0043   -1.7542   11.4984 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1622   -1.8096   12.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4801   -2.9382   13.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6782   -4.0793   13.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0752   -5.3126   13.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088   -5.3498   14.8904 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696   -6.5655   15.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7535   -7.6440   14.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801   -8.6181   15.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2634   -8.3647   16.8524 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6857   -9.1307   17.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7572  -10.4752   18.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2023  -11.2839   19.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715  -11.9549   20.2379 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2958  -11.4236   16.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446  -11.1669   16.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8611  -12.6609   16.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5217   -6.8150   17.0720 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5606   -4.0682   12.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   -2.9140   11.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0198    0.7400   11.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656    0.9363   12.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4594    2.1015   13.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848    3.1396   12.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4408    4.3648   13.1452 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9344    4.2230   14.2851 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2002    5.4466   14.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4840    6.6240   14.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7565    7.7864   15.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    7.8305   16.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0064    8.9989   17.1528 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9442    9.9531   17.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2290    9.1783   17.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4409    6.6366   16.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1811    5.4706   15.9260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9890    2.9742   11.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    1.7921   10.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2892   -1.5797    8.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6577   -1.6208    7.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021    1.2085    3.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    1.1570    1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -0.9564   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.1674    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -2.0248    0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    0.7108   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    0.8423   -0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426    1.9736   -0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.8857    2.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119   -1.7785    4.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    1.1170    7.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7586    1.1866    9.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8464   -0.9650   12.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3806   -2.9103   13.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8680   -6.2304   13.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792   -4.4410   15.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149   -7.7145   13.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8526   -9.4975   15.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9500   -8.5640   18.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4413  -12.9497   17.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -4.9564   12.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3105   -2.9340   10.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5697    0.1574   13.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346    2.1809   14.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6987    6.6568   13.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913    8.6751   15.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0009    9.7846   16.9459 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2787   10.9680   17.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7192    9.9194   18.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0383    8.4982   17.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258    9.0649   19.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6154   10.1907   17.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2013    6.5691   17.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7503    4.5691   16.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    3.7681   10.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5951    1.6931    9.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263   -2.3450    8.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033   -2.4193    6.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    2.0930    3.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087    2.0204    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
  4  5  1  0  0  0  0
  4 55  2  0  0  0  0
  5  6  2  0  0  0  0
  5 62  1  0  0  0  0
  6  7  1  0  0  0  0
  6 63  1  0  0  0  0
  7  8  1  0  0  0  0
  7 54  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  2  0  0  0  0
 11 12  2  0  0  0  0
 11 64  1  0  0  0  0
 12 13  1  0  0  0  0
 12 65  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  2  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  2  0  0  0  0
 16 17  2  0  0  0  0
 16 66  1  0  0  0  0
 17 18  1  0  0  0  0
 17 67  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  2  0  0  0  0
 19 20  2  0  0  0  0
 19 68  1  0  0  0  0
 20 21  1  0  0  0  0
 20 69  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 70  1  0  0  0  0
 23 24  2  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  0  0  0  0
 25 26  2  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  3  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 73  1  0  0  0  0
 33 34  1  0  0  0  0
 33 74  1  0  0  0  0
 34 75  1  0  0  0  0
 35 36  1  0  0  0  0
 35 51  2  0  0  0  0
 36 37  2  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  1  0  0  0  0
 38 50  2  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 49  2  0  0  0  0
 42 43  2  0  0  0  0
 42 78  1  0  0  0  0
 43 44  1  0  0  0  0
 43 79  1  0  0  0  0
 44 45  1  0  0  0  0
 44 48  2  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
 46 82  1  0  0  0  0
 47 83  1  0  0  0  0
 47 84  1  0  0  0  0
 47 85  1  0  0  0  0
 48 49  1  0  0  0  0
 48 86  1  0  0  0  0
 49 87  1  0  0  0  0
 50 51  1  0  0  0  0
 50 88  1  0  0  0  0
 51 89  1  0  0  0  0
 52 53  1  0  0  0  0
 52 90  1  0  0  0  0
 53 91  1  0  0  0  0
 54 55  1  0  0  0  0
 54 92  1  0  0  0  0
 55 93  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 1490👍, 0💬