Molecule FYI-1005795

A

Molecule Summary:

ID: FYI-1005795
Names:
InChIKey: PVCATPBLAXDSKU-QGOAFFKASA-N
SMILES: COc2ccc1ccccc1c2C=c4nc(c3cc(OC)c(OC)c(OC)c3)oc4=O

Received at FYIcenter.com on: 2023-11-15

Molecule ID: FYI-1005795 Edit

Molecule Structure InChIKey: PVCATPBLAXDSKU-QGOAFFKASA-N

Molecule Structure SMILES String: COc2ccc1ccccc1c2C=c4nc(c3cc(OC)c(OC)c(OC)c3)oc4=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005795
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.6086    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932    4.9120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    4.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    4.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    6.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122    6.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4414    7.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    8.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4747    9.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   10.4458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7289   11.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0790    9.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    8.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3104    5.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0163    5.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    4.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7471    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9625    0.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3932    2.1051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6086    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
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 15 14  2  0  0  0  0
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 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
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 22  8  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 24  6  1  0  0  0  0
 25  5  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  2  0  0  0  0
 29  3  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005795-3D
FYIcenter.com

 52 55  0     0  0  0  0  0  0999 V2000
   -0.4729   -0.1089    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -2.8628   -0.4626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3202    0.2593   -2.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    0.3177    2.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6470    0.4094    0.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.2891    1.8172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -0.1621   -1.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2324    0.6650   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4525   -0.4706   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044    0.5034    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9201   -1.7474   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -0.3684   -1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7775    1.9575   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -0.2583   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.0453    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1708   -1.9064    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2842    1.6390    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0626   -0.0789   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    0.1225    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    0.0923   -1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657    3.0746   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8167    2.9157    0.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3572   -3.4779   -1.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 39  1  0  0  0  0
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 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
$$$$

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2023-11-23, 2645👍, 0💬