Molecule FYI-1004518

A

Molecule Summary:

ID: FYI-1004518
Names:
InChIKey: PPXNAGPPCVSHKV-UHFFFAOYSA-N
SMILES: NCC#Cc3cccc(C(=O)NCc2ccc1[nH]c(CN)nc1c2)c3

Received at FYIcenter.com on: 2023-09-12

Molecule ID: FYI-1004518 Edit

Molecule Structure InChIKey: PPXNAGPPCVSHKV-UHFFFAOYSA-N

Molecule Structure SMILES String: NCC#Cc3cccc(C(=O)NCc2ccc1[nH]c(CN)nc1c2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004518
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.9539    5.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9539    7.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    7.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    9.2450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1042    7.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    7.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    5.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    5.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    7.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5291    5.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7415    5.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0326    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6148    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    7.5776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    5.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  5  1  0  0  0  0
  8  7  1  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
 14  9  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 13 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004518-3D
FYIcenter.com

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.3825    0.0135   -0.0447 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283    0.1385    0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.5381    1.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.8586    2.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9746    1.2402    3.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015    2.5255    4.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1457    2.9042    5.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8599    1.9999    6.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1418    0.6944    5.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263   -0.2281    6.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3205    0.1784    7.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1791   -1.5161    6.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717   -2.4839    7.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2803   -2.7499    6.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2940   -1.7901    6.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3844   -1.7271    5.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4292   -2.7116    4.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1336   -2.7965    3.6148 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2881   -4.1393    3.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5623   -4.5702    2.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5946   -4.1805    1.3461 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2202   -4.7685    3.8700 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322   -3.8426    4.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4720   -3.8405    5.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.3284    4.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -0.2277   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9556    0.9208    0.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.8736   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.8228   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.2330    3.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9409    3.9073    5.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2003    2.3167    7.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9144   -1.8006    5.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3786   -3.3981    7.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1669   -2.1132    8.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1915   -1.0224    7.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1311   -0.9461    5.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -2.1841    2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7659   -5.6350    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811   -4.0315    3.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0069   -4.8363    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5413   -4.3063    0.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7445   -4.6408    5.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721   -0.6580    4.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  2  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 1724👍, 0💬