Molecule FYI-1006471

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A

Molecule Summary:

ID: FYI-1006471
Names:
InChIKey: RCECLYLHCKYVQV-UHFFFAOYSA-N
SMILES: CCCCc3nc(c1cccc(O)c1)c2nc[nH]c2n3

Received at FYIcenter.com on: 2023-12-25

Molecule ID: FYI-1006471 Edit

Molecule Structure InChIKey: RCECLYLHCKYVQV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCc3nc(c1cccc(O)c1)c2nc[nH]c2n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006471
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7711    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    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  3  1  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  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 12  2  0  0  0  0
 14  8  1  0  0  0  0
 15  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006471-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.4750    1.6591   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    0.8907   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.0226    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806   -0.7988    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8874   -1.6946    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -1.0904    3.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8468   -1.8482    4.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.1790    5.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4439   -1.8350    6.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0459   -1.2003    7.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.1135    7.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811    0.7818    6.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4183    2.0671    7.2296 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1838    0.1540    5.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5911   -3.2236    4.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952   -4.2594    5.2690 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3188   -5.3297    4.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -5.0415    3.4249 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9930   -3.7012    3.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276   -3.0133    2.1326 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    2.3093   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    0.9739   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    2.2848   -0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8363    0.2985   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    1.6009   -0.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277    0.5850    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4483   -0.7254    0.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0287   -1.4014    0.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1087    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335   -2.8637    6.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724   -1.7390    8.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.5943    8.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8997    2.3630    8.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4612    0.7074    5.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944   -6.3265    5.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226   -5.6834    2.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-12-31, 2466👍, 0💬