Molecule FYI-1003277

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A

Molecule Summary:

ID: FYI-1003277
Names:
InChIKey: SPZXBSOAWZCZTH-UHFFFAOYSA-N
SMILES: COc1ccccc1c3cnc(c2ccccc2OC)o3

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

Molecule ID: FYI-1003277 Edit

Molecule Structure InChIKey: SPZXBSOAWZCZTH-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccccc1c3cnc(c2ccccc2OC)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003277
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    5.8272    3.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    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
    6.6501    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    6.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    7.1103    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
    6.0806    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2958    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
    8.0423    2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4124    7.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6118    3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439    7.1818    0.0000 C   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
  8 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003277-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
    0.0014    0.5553   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -1.7891   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879   -1.7769    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -1.5725   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756    0.3434    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -0.2819    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    0.3431   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0660   -0.2929   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387   -0.4264    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -0.4136   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036   -1.5718    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    1.7356    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.7362   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7870    0.1961   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    0.2227    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088    2.3582    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    2.3727   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    1.5884   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8367    1.6159    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7304   -2.4843   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7402   -2.4583    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -2.5047    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780    2.3703    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365    2.3644   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341   -0.3319   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -0.2947    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756    3.4423    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7197    3.4574   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8434    2.0745   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8026    2.1127    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4996   -3.5549   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3048   -2.2858   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059   -2.2863    0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213   -3.5313    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3123   -2.2533    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3136   -2.2539   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2937👍, 0💬