Molecule FYI-1003303

A

Molecule Summary:

ID: FYI-1003303
Names:
InChIKey: DUGYELCWRLJBQS-UHFFFAOYSA-N
SMILES: COc3cccc(c2ncc(c1ccccc1NC(C)=O)o2)c3OC

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

Molecule ID: FYI-1003303 Edit

Molecule Structure InChIKey: DUGYELCWRLJBQS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3cccc(c2ncc(c1ccccc1NC(C)=O)o2)c3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003303
FYIcenter.com

 25 27  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
    3.1213    8.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617    9.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    9.4163    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
  8 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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003303-3D
FYIcenter.com

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.6178    0.8893    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877    1.1875    0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8738    0.9663    1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    0.1151    2.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.1876    3.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    0.3378    2.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    1.2025    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5572    1.5786    1.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968    0.7959    1.9429 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6634    1.5934    1.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2527    2.8760    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9933    4.0962    0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4076    3.9788    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2500    5.0440    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6969    6.2658    0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3101    6.4156    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    5.3527    0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286    5.5701    0.6730 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677    6.6925    0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9142    6.7583    0.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8450    7.5859   -0.4994 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    2.8757    1.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574    1.5486    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    2.3784   -0.0703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703    3.2740   -0.5778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.1726   -0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2285    1.4794    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4558   -0.1815    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227   -0.3682    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.8689    3.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.0454    3.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699    1.2026    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8895    3.0372    1.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3283    4.9146    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3344    7.1132    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9407    7.4091    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4663    4.7889    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    6.2863    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3074    6.2838   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    7.8113    0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    4.1426   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860    3.6354    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    2.8150   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  2  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2925👍, 0💬