Molecule FYI-1007101

A

Molecule Summary:

ID: FYI-1007101
Names:
InChIKey: QETNUQWMGMFLIE-QGZVFWFLSA-N
SMILES: O=C(NCCS)[C@H]1CC(F)(F)CN1C(=O)c3cccc(Oc2ccccc2)c3

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

Molecule ID: FYI-1007101 Edit

Molecule Structure InChIKey: QETNUQWMGMFLIE-QGZVFWFLSA-N

Molecule Structure SMILES String: O=C(NCCS)[C@H]1CC(F)(F)CN1C(=O)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007101
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    1.4625    2.9969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    5.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136    5.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4123   10.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1616   12.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   14.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   14.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5104    5.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4471    6.3551    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8798    5.0236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23  9  2  0  0  0  0
 24  8  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
 28  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007101-3D
FYIcenter.com

 48 50  0  0  1  0  0  0  0  0999 V2000
    2.1154   -1.4294   -2.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -1.0560   -2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.2413   -2.5940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    0.1458   -3.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.3995   -4.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    2.8673   -3.4458 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9462   -1.2922   -0.6578 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3955   -2.6748   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -3.5615   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674   -4.3579    0.8461 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -4.3636   -1.3295 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -2.6280   -0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -1.2923   -0.0189 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0069   -0.2932    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -0.4566    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3980    1.0206    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0627    1.1457    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    2.4080    1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2999    3.5419    1.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    3.4130    1.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5614    4.4647    1.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3360    5.5008    2.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643    5.3835    3.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    6.5120    4.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504    7.7501    3.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    7.8581    2.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8763    6.7363    1.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7358    0.0513   -1.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7836    8.6268    4.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    8.8167    2.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4460    6.8277    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    2.0731    0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
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  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
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 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
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 19 20  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

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2024-02-11, 214👍, 0💬