Molecule FYI-1007089

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A

Molecule Summary:

ID: FYI-1007089
Names:
InChIKey: KMKWXRPGOSQCSI-UHFFFAOYSA-N
SMILES: CC(C=N)c2ccc(C1CCN1CO)cc2O

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007089 Edit

Molecule Structure InChIKey: KMKWXRPGOSQCSI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C=N)c2ccc(C1CCN1CO)cc2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007089
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5148    2.2023    0.0000 O   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  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007089-3D
FYIcenter.com

 35 36  0  0  1  0  0  0  0  0999 V2000
    3.7501    0.5361   -0.9866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934    0.2032   -0.0448 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3376   -0.0689   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391    0.1690   -0.4226 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513   -0.9525    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7843   -2.2811    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0964   -3.3442    1.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273   -3.1545    2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9368   -4.3397    3.6125 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0394   -4.1705    4.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -5.6604    4.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6399   -5.5744    3.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6779   -5.3963    2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256   -5.4180    0.8154 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7817   -1.8074    2.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796   -0.7387    2.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7225    0.5402    2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676    1.3227   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655   -0.3380   -1.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    0.8811   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655    1.0839    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -0.5468   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    0.5550    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -2.5203   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -4.3523    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -4.6226    4.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -3.8940    5.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8654   -3.5085    4.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -6.3178    5.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3760   -5.9331    4.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   -6.2728    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051   -4.5091    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3716   -6.0249    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1147   -1.5970    4.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3602    0.5044    3.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1262👍, 0💬