Molecule FYI-1003289

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A

Molecule Summary:

ID: FYI-1003289
Names:
InChIKey: SMQAHEWUIRYQBC-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1)o2)c3OC

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

Molecule ID: FYI-1003289 Edit

Molecule Structure InChIKey: SMQAHEWUIRYQBC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003289
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    6.6776    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
    6.0806    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
    8.8651    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
    8.6116    3.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041    3.9832    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
   11.0805    0.4393    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
 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003289-3D
FYIcenter.com

 36 38  0     0  0  0  0  0  0999 V2000
   -0.9426   -0.2882   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    1.7596    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9524    0.3563    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659    1.6589   -0.8607 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4088   -0.2753   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1618    0.4276   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905    0.4060   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.5876   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904   -0.2959    0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -1.6588   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2932    0.1020   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   -1.6792   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269   -2.3608   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.7676   -0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962    0.9367   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4734   -1.2021    0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6794    0.4671    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -1.6717    0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8595   -0.8370    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3749    2.2370    1.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.4375    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -2.2173   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -2.2899   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6406   -3.4378   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373    2.6839   -1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.9572   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379   -1.8807    0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5385    1.1168   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -2.6872    1.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -1.2026    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382    3.3294    1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    1.9351    2.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    1.8685    1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    0.2426    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3758   -0.9204   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709   -1.1530    1.2733 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  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  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 19  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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2023-06-19, 2428👍, 0💬