Molecule FYI-1004911

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A

Molecule Summary:

ID: FYI-1004911
Names:
InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N
SMILES: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Received at FYIcenter.com on: 2023-09-28

Molecule ID: FYI-1004911 Edit

Molecule Structure InChIKey: YKPUWZUDDOIDPM-SOFGYWHQSA-N

Molecule Structure SMILES String: COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1004911
FYIcenter.com

 22 22  0  0  0  0  0  0  0  0999 V2000
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    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 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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  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 14  1  0  0  0  0
 20 17  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004911-3D
FYIcenter.com

 49 49  0     0  0  0  0  0  0999 V2000
   -3.0720   -1.1978   -1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1878    2.8332   -1.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    3.4844    0.7288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0435   -0.9878    0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.7807   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -3.4137    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -2.9637    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677   -3.1597   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -0.8137   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -2.3597   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -1.6829   -0.4955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -1.4139    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105    0.4304    0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.2414    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5978   -1.0917    0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    0.6898   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    1.6682   -0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152    1.5683    1.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    2.4221   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414    2.3217    1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3004    2.7488    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191    2.4571   -2.8426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.2152   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -1.7056   -0.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -3.0305    1.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2009   -4.4962    0.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.5400    1.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -4.0354    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -3.5994    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -3.6413   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4308   -1.2656   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.7349   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -1.0453    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    0.6149    1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    0.7198   -0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -1.4861    1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4701   -0.6796   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   -2.1690    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592   -0.6446    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    1.2064    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9665    1.1305   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    0.8952   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405    1.3881   -1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264    1.2398    2.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    2.5685    2.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    3.6089    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    2.8663   -3.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    2.9009   -2.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3694   -2.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 46  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
M  END
$$$$

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2023-10-11, 1718👍, 0💬