Molecule FYI-1008091

A

Molecule Summary:

ID: FYI-1008091
Names:
InChIKey: UUQSRQBJFYDHGL-YFOWYDCPSA-N
SMILES: N#C/C=C(C(=O)O)/c7ccc(/C=C/c6ccc(c5ccc(N(c2ccc(/N=N/c1ccc(N)cc1)cc2)c4ccc(/N=N/c3ccc(N)cc3)cc4)cc5)cc6)s7

Received at FYIcenter.com on: 2024-04-12

Molecule ID: FYI-1008091 Edit

Molecule Structure InChIKey: UUQSRQBJFYDHGL-YFOWYDCPSA-N

Molecule Structure SMILES String: N#C/C=C(C(=O)O)/c7ccc(/C=C/c6ccc(c5ccc(N(c2ccc(/N=N/c1ccc(N)cc1)cc2)c4ccc(/N=N/c3ccc(N)cc3)cc4)cc5)cc6)s7

Download SDF Download SVG Structure in 2D SDF:

FYI-1008091
FYIcenter.com

 57 63  0  0  0  0  0  0  0  0999 V2000
   20.6115   22.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   21.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   22.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   21.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9742   20.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618   19.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493   20.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   19.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   20.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   19.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   18.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   17.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   18.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   19.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   20.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   19.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   20.3987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498   21.7987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   22.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   23.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   24.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   23.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.5987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   22.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   21.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   17.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   15.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    3.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0100    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0482    0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    4.8757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   17.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369   18.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866   19.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   20.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    0.9862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2636    0.0000    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
  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  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
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 26  2  0  0  0  0
 27 13  1  0  0  0  0
 28 12  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 34 33  1  0  0  0  0
 35 34  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  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
 44 43  1  0  0  0  0
 45 44  3  0  0  0  0
 46 41  1  0  0  0  0
 46 38  1  0  0  0  0
 47 35  1  0  0  0  0
 48 47  2  0  0  0  0
 48 32  1  0  0  0  0
 49 31  1  0  0  0  0
 50 49  2  0  0  0  0
 50 28  1  0  0  0  0
 51 11  1  0  0  0  0
 52 51  2  0  0  0  0
 52  8  1  0  0  0  0
 53  5  1  0  0  0  0
 54 53  2  0  0  0  0
 54  2  1  0  0  0  0
 42 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008091-3D
FYIcenter.com

 91 97  0  0  0  0  0  0  0  0999 V2000
    2.6695    3.7890   -0.7083 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024    3.1219   -0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3985   -0.3713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0079    1.0752   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8845    0.1880   -1.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7390    0.5752   -1.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -1.1114   -1.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2939    0.5260   -0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202   -0.0110    0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -0.5289    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6426   -0.3836   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480   -0.7696   -0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8219   -1.3841    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1966   -1.7796   -0.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9753   -1.0900   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3000   -1.4707   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8975   -2.5444   -0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2891   -2.9663   -1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2701   -2.0601   -1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5840   -2.4757   -1.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9784   -3.8193   -1.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3265   -4.2548   -1.9999 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9554   -5.3470   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8913   -6.1968   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5595   -7.2031   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2880   -7.4305    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8758   -8.4726    0.9203 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0518   -8.7003    0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6341   -9.8084    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9145  -10.8865    1.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5785  -11.9964    2.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9727  -12.0412    2.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6297  -13.2157    2.7369 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6916  -10.9886    1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0308   -9.8783    1.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3320   -6.6198    0.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6888   -5.5861    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0592   -3.6001   -3.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4567   -3.4442   -3.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1699   -2.8412   -4.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5063   -2.3341   -5.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1452   -1.6319   -6.2164 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3196   -2.0070   -6.4107 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9817   -1.2097   -7.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6901    0.1445   -7.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4177    0.8983   -8.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4335    0.3097   -9.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2478    1.0944  -10.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7744   -1.0179   -9.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0426   -1.7754   -8.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1164   -2.4595   -5.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4054   -3.0986   -4.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9964   -4.7223   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6846   -4.3056   -0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1148   -3.2037    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7873   -2.8355    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417    0.4091   -1.4288 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6449    3.0209   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1654   -1.3743   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1141   -0.0405    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5422   -0.9874    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2358   -0.5528   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5558   -1.6314    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5766   -0.2351   -1.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8601   -0.9110   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0319   -1.0060   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.2974   -1.7200   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.1315   -6.0811   -2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.2935   -7.8120   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8280  -10.8874    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9921  -12.8361    2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.1129  -13.7881    3.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.5962  -13.0797    3.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7764  -11.0270    1.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6137   -9.0692    0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.0890   -6.7855    1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9847   -4.9614    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.0179   -3.7935   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.2504   -2.7577   -3.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.9039    0.6313   -7.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.1848    1.9531   -8.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.7747    1.9027  -10.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.7463    0.5615  -10.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   27.6177   -1.4772   -9.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.3166   -2.8120   -7.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.5753   -2.0521   -6.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3272   -3.1912   -4.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2278   -5.7777   -1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9670   -5.0644   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5311   -4.0171    0.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2273   -3.3888    1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 58  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 59  1  0  0  0  0
  8  9  2  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 60  1  0  0  0  0
 10 11  2  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  2  0  0  0  0
 12 62  1  0  0  0  0
 13 14  1  0  0  0  0
 13 63  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  2  0  0  0  0
 15 16  2  0  0  0  0
 15 64  1  0  0  0  0
 16 17  1  0  0  0  0
 16 65  1  0  0  0  0
 17 18  1  0  0  0  0
 17 55  2  0  0  0  0
 18 19  1  0  0  0  0
 18 54  2  0  0  0  0
 19 20  2  0  0  0  0
 19 66  1  0  0  0  0
 20 21  1  0  0  0  0
 20 67  1  0  0  0  0
 21 22  1  0  0  0  0
 21 53  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  2  0  0  0  0
 24 25  2  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  2  0  0  0  0
 30 70  1  0  0  0  0
 31 32  1  0  0  0  0
 31 71  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 72  1  0  0  0  0
 33 73  1  0  0  0  0
 34 35  1  0  0  0  0
 34 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 76  1  0  0  0  0
 37 77  1  0  0  0  0
 38 39  1  0  0  0  0
 38 52  2  0  0  0  0
 39 40  2  0  0  0  0
 39 78  1  0  0  0  0
 40 41  1  0  0  0  0
 40 79  1  0  0  0  0
 41 42  1  0  0  0  0
 41 51  2  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 50  2  0  0  0  0
 45 46  2  0  0  0  0
 45 80  1  0  0  0  0
 46 47  1  0  0  0  0
 46 81  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 82  1  0  0  0  0
 48 83  1  0  0  0  0
 49 50  1  0  0  0  0
 49 84  1  0  0  0  0
 50 85  1  0  0  0  0
 51 52  1  0  0  0  0
 51 86  1  0  0  0  0
 52 87  1  0  0  0  0
 53 54  1  0  0  0  0
 53 88  1  0  0  0  0
 54 89  1  0  0  0  0
 55 56  1  0  0  0  0
 55 90  1  0  0  0  0
 56 91  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-15, 993👍, 0💬