Molecule FYI-1009383

A

Molecule Summary:

ID: FYI-1009383
Names:
InChIKey: PENDSQNOFBLHNM-UHFFFAOYSA-N
SMILES: ClC4C=CC(n3cc(COC2C=CC1CNCC1C2)nn3)=CC4

Received at FYIcenter.com on: 2024-05-09

Molecule ID: FYI-1009383 Edit

Molecule Structure InChIKey: PENDSQNOFBLHNM-UHFFFAOYSA-N

Molecule Structure SMILES String: ClC4C=CC(n3cc(COC2C=CC1CNCC1C2)nn3)=CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009383
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
   10.8960   11.1150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3267    9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9342    9.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649    8.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1878    7.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5801    7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1494    8.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6184    5.9991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2489    5.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2529    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0403    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2529    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3815    3.7464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3184    4.7867    0.0000 N   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
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 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  2  0  0  0  0
 23  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009383-3D
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
   -0.2545    1.3501   -1.5169 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4591    1.1475   -1.0318 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.8952   -0.2339   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9647   -0.4824   -2.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    0.5707   -2.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.2056   -3.5120 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8948    1.0662   -4.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    0.2747   -4.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    0.6674   -5.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9615    1.2918   -4.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082    1.7267   -5.0260 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9872    0.5398   -5.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0782    0.0276   -4.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5928    0.6492   -3.7201 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.0791    0.5715   -3.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3305    1.7046   -2.4912 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1663    2.6113   -2.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017    2.1578   -3.7934 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9232    2.5077   -3.8853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294   -1.0261   -4.5863 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3106   -1.0654   -3.8770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5062    1.8532   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    2.2828   -1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8622    2.1331   -3.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5195   -0.2322   -5.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5675   -0.8536   -5.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    0.2233   -2.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6836    0.6868   -4.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3477   -0.3787   -2.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1740    2.1927   -2.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4808    3.6571   -2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694    2.4949   -1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072    2.5629   -4.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8131    3.5855   -4.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314    2.3161   -2.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    2.6794   -2.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6926    2.8991   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  2  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 19  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

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2024-05-15, 1132👍, 0💬