Molecule FYI-1004058

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A

Molecule Summary:

ID: FYI-1004058
Names:
InChIKey: LAPVFTFXZOTVLT-UHFFFAOYSA-N
SMILES: O=C(O)c3ccc(N2CCC(c1ccccc1)=N2)cc3

Received at FYIcenter.com on: 2023-08-09

Molecule ID: FYI-1004058 Edit

Molecule Structure InChIKey: LAPVFTFXZOTVLT-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c3ccc(N2CCC(c1ccccc1)=N2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004058
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
   10.1091    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8966    9.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6842    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0468    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8311    5.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5311    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.4253    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  2  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
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  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
 14 10  1  0  0  0  0
 15 13  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
 20 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004058-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    5.6196   -1.9918    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081    0.1380   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.8614    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9955   -0.0610    0.0519 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760    2.2319    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    2.0837    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170    0.5869    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201    0.4976    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.0456   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3528    1.4649   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125   -0.8628    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792    0.7388   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -1.4367    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6973    1.0941   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0571   -1.2335    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494   -0.2549   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8352    0.1322   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7851   -2.0431   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9381   -1.2587   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4511   -0.6415   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1346    2.7592   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1551    2.7932    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4182    2.5141   -0.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451    2.5278    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227    2.5274   -0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -1.6547    0.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    1.8238   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6471   -2.0712    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4556    1.8714   -0.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871   -2.2948    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7333    0.7425   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657   -3.1262   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9159   -1.7309   -0.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680   -2.2418   -0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 34  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
$$$$

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2023-09-05, 2177👍, 0💬