Molecule FYI-1002948

A

Molecule Summary:

ID: FYI-1002948
Names: SELADELPAR;
InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N
SMILES: CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C

Received at FYIcenter.com on: 2023-04-30

Molecule ID: FYI-1002948 Edit

Molecule Names: SELADELPAR;

Molecule Structure InChIKey: JWHYSEDOYMYMNM-QGZVFWFLSA-N

Molecule Structure SMILES String: CCOC(COC1=CC=C(C=C1)C(F)(F)F)CSC2=CC(=C(C=C2)OCC(=O)O)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002948
FYIcenter.com

 53 54  0     1  0  0  0  0  0999 V2000
    3.7320   -0.3770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.8770    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -6.2430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -4.5110    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -0.2944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -5.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    4.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
 10  5  1  1  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002948-3D
FYIcenter.com

 53 54  0     1  0  0  0  0  0999 V2000
   -0.6846    2.6856    1.2360 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -5.2763   -0.0158 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -4.7394    1.7266 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2667   -5.3801   -0.0973 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3262    3.9769   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4767    0.7186   -1.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.6177    0.5519 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -0.5044   -2.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -1.2993   -0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    3.0312   -0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1057    3.1402   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    1.6390   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    2.0570    1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7039    3.9702   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4179   -0.5768   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5642    0.2529    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.7425    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9714    2.8861    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.0800    0.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2676    2.3964    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4271    4.9875    0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.3624   -1.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4610   -1.0964   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -3.2093   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.1591    1.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2540   -2.6824   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -2.4164    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2318   -4.6203    0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3679    0.6353   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -0.4948   -0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924    3.3138   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7740    4.1743   -0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    2.5094   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803    1.3741    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    1.5856   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392    4.2065   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830    3.0176   -0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881    0.0964    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    3.9168    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    3.0551   -0.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0142    5.9889    0.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    4.7594    1.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960    5.0068    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -0.9547   -1.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3515   -0.5247   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.7202    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -1.1870    2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788   -1.6764    1.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856   -3.2836   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203   -2.8207    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5703    0.5098   -1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.5823   -0.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4745   -1.2338   -2.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 53  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2329👍, 0💬