Molecule FYI-1004557

A

Molecule Summary:

ID: FYI-1004557
Names:
InChIKey: BJYGZHLSTCFDHU-CSKARUKUSA-N
SMILES: CCN(Cc1ccc(O)c(OC)c1)C(=O)CCCC/C=C/C(C)C

Received at FYIcenter.com on: 2023-09-13

Molecule ID: FYI-1004557 Edit

Molecule Structure InChIKey: BJYGZHLSTCFDHU-CSKARUKUSA-N

Molecule Structure SMILES String: CCN(Cc1ccc(O)c(OC)c1)C(=O)CCCC/C=C/C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1004557
FYIcenter.com

 24 24  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004557-3D
FYIcenter.com

 55 55  0  0  0  0  0  0  0  0999 V2000
    3.5952   -0.0970   -1.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254    0.0323    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300    0.4438    1.3489 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    0.6537    2.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.4947    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092   -1.7724    3.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -2.7826    4.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4902   -2.5368    5.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629   -3.5538    6.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107   -1.2839    5.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -0.8696    6.5142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -1.7354    7.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.2813    4.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.4920    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3578    0.1257    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349    0.9904    3.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    1.6901    2.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234    2.9825    2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    3.6680    2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    4.9280    1.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7675    6.1500    1.6668 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    7.4141    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6672    8.3754    1.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0982   -0.9166    0.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.7833   -0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3192    1.5615    2.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9882   -1.9999    2.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565   -3.7600    3.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433   -4.2860    5.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4960   -1.1986    8.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -1.9822    8.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6414    0.6918    4.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0131    0.1155    3.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    1.6869    3.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520    1.0181    2.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5842    9.2977    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4448    8.3513    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7544    7.3895    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
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  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 37  1  0  0  0  0
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 14 16  1  0  0  0  0
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 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
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 24 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1917👍, 0💬