Molecule FYI-1014012

A

Molecule Summary:

ID: FYI-1014012
Names:
InChIKey: XWTMXAPLRPFMJU-UHFFFAOYSA-N
SMILES: CNC3CC(c1ccc(F)cc1)C(c2ccc(Cl)c(Cl)c2)C3

Received at FYIcenter.com on: 2025-02-16

Molecule ID: FYI-1014012 Edit

Molecule Structure InChIKey: XWTMXAPLRPFMJU-UHFFFAOYSA-N

Molecule Structure SMILES String: CNC3CC(c1ccc(F)cc1)C(c2ccc(Cl)c(Cl)c2)C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014012
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    7.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    7.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4198    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3794    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0424    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    9.0094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3272    9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.3739    1.8736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  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
 12 17  1  0  0  0  0
 12 13  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014012-3D
FYIcenter.com

 40 42  0  0  1  0  0  0  0  0999 V2000
    3.0469   -0.1926    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3147    0.0422   -0.0087 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.7586   -1.1163 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0376   -0.5244   -2.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3835   -1.7303   -3.3076 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2668   -1.4234   -4.5071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.4283   -4.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0762   -0.2174   -5.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -1.0049   -6.7348 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7122   -0.8090   -7.7938 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458   -1.9955   -6.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203   -2.2000   -5.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -2.8533   -2.3382 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2974   -3.3902   -2.6039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4584   -2.8158   -2.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -3.2952   -2.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567   -4.3639   -3.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543   -4.8772   -3.7064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7136   -4.9706   -3.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904   -6.3097   -4.9109 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4465   -4.4883   -3.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -2.2695   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    0.5218    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1259   -0.0625    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8521   -1.1949    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3807    1.0318   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -0.4794   -1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428    0.4535   -2.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.5467   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -2.0637   -3.7219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183    0.1907   -3.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    0.5512   -5.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8425   -2.6061   -7.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.9860   -5.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2137   -3.7120   -2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4103   -1.9758   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6068   -2.8163   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -4.9612   -3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -2.6773   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -2.5080   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
$$$$

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2025-03-12, 552👍, 0💬