Molecule FYI-1006012

A

Molecule Summary:

ID: FYI-1006012
Names:
InChIKey: KTKRNSXZXZNLSM-UHFFFAOYSA-M
SMILES: Cc3ccc(c2cc(C(=O)[O-])cc(c1nccs1)c2)cc3

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

Molecule ID: FYI-1006012 Edit

Molecule Structure InChIKey: KTKRNSXZXZNLSM-UHFFFAOYSA-M

Molecule Structure SMILES String: Cc3ccc(c2cc(C(=O)[O-])cc(c1nccs1)c2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006012
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.0000    0.0000 C   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
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    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
    1.2124    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  5  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
    7.3411    7.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    9.7923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  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
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006012-3D
FYIcenter.com

 33 35  0     0  0  0  0  0  0999 V2000
   -2.3683   -2.9095    0.3801 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6086    3.7789    0.1517 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4138    4.3078    0.1773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9922   -1.0668   -0.4262 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    0.2629    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322   -0.1460   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -0.3034   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3660   -0.6976   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3173    1.6176    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206    2.0118    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312    1.0513    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978    0.6854   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046   -1.3716    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7080   -0.9345   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356    0.2910   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.7659    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7493   -1.2967   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383   -1.3561   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    3.4413    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959   -3.3531    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7054   -2.2469   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918   -1.7409   -0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0924    2.3759    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    1.3527    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.6329   -1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -2.0376    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779    0.9430   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0216   -2.7205    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3530   -1.9210   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751   -1.9842    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8065   -0.4892   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445   -4.3670    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7549   -2.2470   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 17  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 17  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
$$$$

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2023-12-01, 336👍, 0💬