Molecule FYI-1006488

A

Molecule Summary:

ID: FYI-1006488
Names:
InChIKey: DFCUVIXTWDUGFD-UHFFFAOYSA-N
SMILES: COc1ccc6c(c1)[nH]c5cc(n4c2ccccc2c3cc(C)cc(OC)c34)ccc56

Received at FYIcenter.com on: 2023-12-27

Molecule ID: FYI-1006488 Edit

Molecule Structure InChIKey: DFCUVIXTWDUGFD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc6c(c1)[nH]c5cc(n4c2ccccc2c3cc(C)cc(OC)c34)ccc56

Download SDF Download SVG Structure in 2D SDF:

FYI-1006488
FYIcenter.com

 31 36  0  0  0  0  0  0  0  0999 V2000
    2.2264    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    8.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4389    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1222    9.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    8.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0840    8.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9069    9.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3375   10.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9451   10.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0274    7.0217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171    8.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8376    7.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  4  3  2  0  0  0  0
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  9  8  2  0  0  0  0
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 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
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 15 14  2  0  0  0  0
 15  7  1  0  0  0  0
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 18 17  1  0  0  0  0
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 24 23  2  0  0  0  0
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 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 23  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006488-3D
FYIcenter.com

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.2160   -4.2011    1.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -3.8454    2.5909 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1501   -2.5116    2.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9293   -1.5091    1.8307 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -0.1717    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.1682    3.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9706   -0.8498    4.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -2.1953    4.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642   -0.2581    5.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220    1.0977    5.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    2.0757    6.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3766    3.3660    5.6262 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    4.2744    6.3811 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    3.8321    7.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8651    2.5497    7.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9604    2.4106    8.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5534    3.5223    8.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    4.7958    8.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9430    4.9538    7.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    6.1014    7.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5448    7.4762    7.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7251    8.4475    6.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934    9.9062    6.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6148    8.0376    6.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2711    6.6763    5.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    6.3180    5.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0166    7.2560    5.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1698    5.6887    6.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3453    2.7209    3.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4099    3.4073    9.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
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  5 36  1  0  0  0  0
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  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 37  1  0  0  0  0
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 22 24  1  0  0  0  0
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 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
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 26 27  1  0  0  0  0
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 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1678👍, 0💬