Molecule FYI-1012672

A

Molecule Summary:

ID: FYI-1012672
Names:
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
SMILES: COc3ccc(Cc1nccc2cc(OC)c(OC)cc12)cc3OC

Received at FYIcenter.com on: 2024-10-08

Molecule ID: FYI-1012672 Edit

Molecule Structure InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(Cc1nccc2cc(OC)c(OC)cc12)cc3OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1012672
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0999    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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 19 10  1  0  0  0  0
 20 17  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 22  1  0  0  0  0
 24  4  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012672-3D
FYIcenter.com

 46 48  0     0  0  0  0  0  0999 V2000
   -4.5276    2.0829   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -0.3546   -0.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    0.2406   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.2340    0.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -1.3593    0.3747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7011   -0.2237    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870    1.0271    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079   -0.2394    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709   -1.4636    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812    0.8142    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389    0.9631    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -1.4878    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8302    0.9206   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6175   -2.6348    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4953   -0.3021   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7261    0.6242   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689    0.8137    1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2377   -2.5276    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030    0.4274   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    0.4239    0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    0.6170    1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9423    2.7351    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4178   -0.4787   -1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    0.2582   -3.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -1.1104    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1690    1.6929    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    1.5589   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9525    1.9342   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -2.4356    0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894   -3.6115    0.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948    0.6349   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    0.9614    2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3807   -3.4124    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4139    0.6158    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6058    2.0874    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4902    3.6405    0.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    3.0206    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5066   -0.5005   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900   -1.4101   -1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1397    0.3771   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6845    1.2347   -3.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196   -0.5623   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    0.0944   -3.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.7078   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.5583    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6026   -1.0972    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  2  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

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2024-11-23, 728👍, 0💬