Molecule FYI-1006031

A

Molecule Summary:

ID: FYI-1006031
Names:
InChIKey: SPTWXRJNCFIDRQ-ZHACJKMWSA-N
SMILES: CCc2ccc(/C=C/C(=O)Nc1ccc(C(C)=O)cc1)o2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1006031 Edit

Molecule Structure InChIKey: SPTWXRJNCFIDRQ-ZHACJKMWSA-N

Molecule Structure SMILES String: CCc2ccc(/C=C/C(=O)Nc1ccc(C(C)=O)cc1)o2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006031
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
   15.0895    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    4.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    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
    2.4248    3.5000    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
    1.2124    1.4000    0.0000 C   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
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    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
   12.1909    3.6306    0.0000 O   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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  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  1  0  0  0  0
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21  6  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006031-3D
FYIcenter.com

 38 39  0     0  0  0  0  0  0999 V2000
    4.3552    0.4389    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1278   -1.9391   -0.1345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954   -0.8962   -0.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7398    0.3207    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.4154    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3869    1.7076    0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9627   -0.8372    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -0.8667    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -1.6833   -0.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339    0.2848    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9218    0.2144   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6610    2.4431   -0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8649    1.4676    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7970   -0.9332   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5746   -1.1920   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    1.4323    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909   -0.9683   -0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -0.2984    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.7545    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    0.1775   -0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1804    1.4666    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799    2.3530    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3390    1.5525    0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2084   -1.1764   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969   -2.7522   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.8451   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    3.3964   -0.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    2.6472   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3611    2.4237    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3023   -1.8896   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -2.2473   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884    2.3755    0.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6858   -1.9288   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    1.2503    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.7620    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9439    2.1397   -0.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9885    1.9428    1.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2476    1.2281    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 19  2  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2023-12-01, 1278👍, 0💬