Molecule FYI-1007707

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A

Molecule Summary:

ID: FYI-1007707
Names:
InChIKey: XMDHEUGOVIWCJP-UHFFFAOYSA-N
SMILES: COc1ccccc1c3nc2ccccn2c3NC(C)(C)C

Received at FYIcenter.com on: 2024-03-13

Molecule ID: FYI-1007707 Edit

Molecule Structure InChIKey: XMDHEUGOVIWCJP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3nc2ccccn2c3NC(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007707
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.0669    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3669    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5793    3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    4.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    4.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957    2.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7324    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2998    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9936    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    6.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    8.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    8.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    7.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    6.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    4.1205    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  2  1  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
 10  6  1  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  7  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
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007707-3D
FYIcenter.com

 43 45  0     0  0  0  0  0  0999 V2000
    1.9993   -2.3153   -0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    1.7924    0.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.1754    0.3757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.7847    0.2792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5272    2.6924   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7446    0.4214    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7959    3.4624   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5712    1.8738   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6989    3.6804   -0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1909   -0.5567    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7018   -1.5394    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.3760    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.3695    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -2.4036    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.2561   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971   -0.4510    0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    0.6993    1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -1.8828    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.0627   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.8929    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3757    0.0120    0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226   -2.0926   -2.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    2.2177    1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    2.7995   -0.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    4.2218   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    3.9699    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5093    1.3223   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.1705   -1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    2.5427   -2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7394    4.2230    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080    4.4219   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    3.1785   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538    1.4378    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757   -3.4730    0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3140   -0.0781    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    1.3829    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -2.5242    0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352   -1.7454   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9189    1.7227    1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    0.1610    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6422   -1.8406   -2.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838   -1.2958   -2.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151   -3.0162   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 33  1  0  0  0  0
 14 18  2  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 184👍, 0💬