Molecule FYI-1014499

A

Molecule Summary:

ID: FYI-1014499
Names:
InChIKey: PHHUEYJGODUKMH-UHFFFAOYSA-N
SMILES: CCN(CC)c3ccc(C2c1ccc(O)cc1OC(=O)C2C#N)c(O)c3

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014499 Edit

Molecule Structure InChIKey: PHHUEYJGODUKMH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCN(CC)c3ccc(C2c1ccc(O)cc1OC(=O)C2C#N)c(O)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1014499
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   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
    4.8497    6.3000    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
    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 O   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
    6.0622    0.0000    0.0000 C   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
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    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
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   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    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  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
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  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 10  1  0  0  0  0
 19 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 12  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  3  0  0  0  0
 24  6  1  0  0  0  0
 25  3  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014499-3D
FYIcenter.com

 46 48  0  0  1  0  0  0  0  0999 V2000
    3.1689    1.1863   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0135   -0.0400    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5018   -1.2776   -0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383   -2.1273   -0.9289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -2.0061   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -1.4458   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -0.6921    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   -0.7999   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7651   -1.6896   -0.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2159   -1.7597   -1.5587 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5565   -0.8672   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6492   -0.3719   -1.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8386    0.2416   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8571    0.7121   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0776    0.9518    0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    0.8619    0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3271    0.1989   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4846    0.8189   -1.6096 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9422    0.1585   -2.8881 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556    0.8562   -3.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0928   -1.4799   -3.0822 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5398   -1.8233   -3.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7401   -2.1082   -3.6574 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7738   -2.5163   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -3.4644   -2.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -2.3943   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    2.0694    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.0683   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    1.3910   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9554   -0.1209    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.1165    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7990   -3.1800   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6187   -1.9221   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9087   -2.1414    0.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796   -2.7783   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -1.0404   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.0370    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9358   -0.1284    0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5477   -2.7924   -1.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4423   -0.0366   -2.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5923    0.3863   -2.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7560    0.4925   -0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    1.0845    1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3250   -1.9161   -3.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -3.8860   -2.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7108   -3.0464   -1.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
$$$$

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2025-05-12, 1075👍, 0💬