Molecule FYI-1004690

A

Molecule Summary:

ID: FYI-1004690
Names:
InChIKey: ZWLPEBJRXRJYRA-HEMGAFMASA-N
SMILES: COCC1C=C/C2=C\\CC(/C=C/C(C)Cl)CC1(O)NC2

Received at FYIcenter.com on: 2023-09-22

Molecule ID: FYI-1004690 Edit

Molecule Structure InChIKey: ZWLPEBJRXRJYRA-HEMGAFMASA-N

Molecule Structure SMILES String: COCC1C=C/C2=C\CC(/C=C/C(C)Cl)CC1(O)NC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1004690
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    8.7071    7.3164    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5752    7.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5752    9.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4433    7.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    7.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    7.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3498    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    4.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    3.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506    5.5849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    6.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5451    6.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8464    7.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    8.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686    3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5891    3.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1832    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    1.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  9  8  1  0  0  0  0
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 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004690-3D
FYIcenter.com

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.4963   -0.2113   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3112    0.2358    0.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -0.7258    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -0.2490    2.4290 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1721   -0.1355    3.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043   -0.5096    4.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.0168    5.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8563   -2.3275    5.5949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583   -3.1198    5.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7644   -3.6491    3.6675 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9766   -4.1761    2.9265 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -5.4308    2.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -5.9787    1.6444 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8677   -7.1557    2.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -6.5089    0.0464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -2.6685    2.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -1.1798    2.5981 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1631   -1.1671    1.3918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055   -0.6710    3.5547 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8216   -0.1380    4.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0529    0.6497   -0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0883   -4.5072    3.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7062   -7.5450    1.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9299   -2.6845    3.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415   -3.1194    1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9943   -1.6388    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4637    0.8880    4.6086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5920   -0.0206    5.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
$$$$

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2023-09-25, 2656👍, 0💬