Molecule FYI-1003301

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A

Molecule Summary:

ID: FYI-1003301
Names:
InChIKey: MYPRVDOKXYDZCL-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1N)o2)c3OC

Received at FYIcenter.com on: 2023-05-31

Molecule ID: FYI-1003301 Edit

Molecule Structure InChIKey: MYPRVDOKXYDZCL-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1N)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003301
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.8273    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2599    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1273    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9946    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    3.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0042    3.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2575    1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0806    0.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 13  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003301-3D
FYIcenter.com

 38 40  0     0  0  0  0  0  0999 V2000
    0.8291   -0.1843    0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7298    1.7446   -0.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0697    0.2857   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846    1.8389    0.6589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -1.5440   -1.3880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5244   -0.1761    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2896    0.5577    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8373    0.7287    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1775    0.2254    0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.4338    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240   -1.5163    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9015   -0.2965    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207   -0.8763   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2786    1.9548    0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    0.8635    0.7393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124   -2.2466    0.8022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -1.6367    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244   -1.3400   -0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    0.3999    0.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7848   -0.7019   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5100    2.0183   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -0.5324   -0.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -2.0175    1.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    2.9077    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0746    1.7214    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -3.2897    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7844   -2.2656    0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -2.1977   -1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674    0.8958    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998   -1.0630   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741   -2.3363   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -1.2129   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894    3.1033   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    1.6076   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244    1.6077   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4832   -0.8678    0.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1570   -1.3649   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720    0.0913   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
$$$$

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2023-06-19, 445👍, 0💬