Molecule FYI-1000428

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A

Molecule Summary:

ID: FYI-1000428
SMILES: CN(C)c1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Received at FYIcenter.com on: 2021-06-24

Molecule ID: FYI-1000428 Edit

Molecule Structure SMILES String: CN(C)c1ccc(cc1)C1CC(=NN1)c1c(O)ccc2c1OC(=O)C=C2C

Download SDF Download SVG Structure in 2D SDF:

FYI-1000428
FYIcenter.com

 27 30  0  0  0  0  0  0  0  0999 V2000
   14.1008    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    7.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8883    9.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    7.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    7.2478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2509    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4635    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    5.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7596    5.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5227    3.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8922    3.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8505    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  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  2  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  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
 21 15  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1000428-3D
FYIcenter.com

 48 51  0  0  1  0  0  0  0  0999 V2000
    3.4546    0.9854    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1882    0.6305   -0.4009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    1.4499   -1.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7190   -0.5191   -0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -1.3781   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9724   -2.5674   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665   -2.9035   -2.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240   -2.0853   -2.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4136   -0.8798   -2.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3551   -4.0615   -2.7584 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2687   -5.0564   -3.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5095   -5.0490   -4.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4760   -4.3140   -5.0916 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9272   -3.6352   -4.0274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -5.8912   -5.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -6.2876   -5.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7214   -5.8473   -4.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -7.2415   -6.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -7.8619   -7.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -7.5581   -7.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4757   -6.6938   -6.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5545   -7.2651   -5.6170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5543   -6.6466   -6.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4580   -6.0805   -5.6343 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4524   -7.5428   -7.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103   -7.9555   -8.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   -8.6280   -9.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637    1.9264    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313    1.1288    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    0.2250    1.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9511    2.3217   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320    0.8784   -1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    1.8260   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -1.1508    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -3.2309   -0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -2.3643   -3.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8827   -0.1810   -2.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0997   -4.5450   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2526   -4.7132   -2.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -6.0372   -2.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9016   -3.3319   -4.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -5.2553   -3.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7813   -7.5126   -5.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497   -8.5956   -7.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4840   -7.2173   -7.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5206   -8.8954  -10.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -7.9772   -9.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592   -9.5321   -8.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-11-04, 1144👍, 0💬