Molecule FYI-1008995

A

Molecule Summary:

ID: FYI-1008995
Names:
InChIKey: XQNBRKJAXBTZMN-UHFFFAOYSA-N
SMILES: CS(=O)(=O)Nc5ccc(c4cc3c(Nc2ccc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)ncnc3s4)cc5

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1008995 Edit

Molecule Structure InChIKey: XQNBRKJAXBTZMN-UHFFFAOYSA-N

Molecule Structure SMILES String: CS(=O)(=O)Nc5ccc(c4cc3c(Nc2ccc(Oc1cccc(C(F)(F)F)c1)c(Cl)c2)ncnc3s4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1008995
FYIcenter.com

 39 43  0  0  0  0  0  0  0  0999 V2000
   15.0904   11.0581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7904   12.2705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4904   13.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0028   11.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779   12.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   12.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531   12.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   12.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9406   10.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1531   10.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655   10.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282   10.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4493   10.7399    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    9.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5125    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    4.8497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.6373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1125    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2125    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5819    8.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  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
 11  6  1  0  0  0  0
 12  9  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  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 35 23  1  0  0  0  0
 36 35  1  0  0  0  0
 37 35  2  0  0  0  0
 37 20  1  0  0  0  0
 38 18  2  0  0  0  0
 38 14  1  0  0  0  0
 39 38  1  0  0  0  0
 39 12  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008995-3D
FYIcenter.com

 57 61  0     0  0  0  0  0  0999 V2000
   -3.9690   -3.7849   -0.7830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7352    2.4048    0.6439 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798   -0.5174   -0.7879 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4354    2.0182   -2.4063 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977    0.3745   -3.2610 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2786    1.9650   -2.1838 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6958   -2.1356    1.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1441    0.7021   -0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5038   -1.2945   -0.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4207   -0.4037    0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494   -1.5749   -0.5066 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    3.4203    1.0584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    1.9405    1.0571 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    1.0232    0.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510    0.7173    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.1331    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.1011    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    2.3170    0.8182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.8682    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6640   -0.9965   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    0.2479    1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4114   -0.5466   -1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565   -0.8485    0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041   -0.3168    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -1.1114   -1.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.9638    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -0.1732    1.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988   -1.7283    0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4881   -2.4036    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -0.6131    1.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    3.1374    1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6804   -1.2393    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0041   -0.1144   -2.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5370    0.3933   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5443   -0.5098   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8091   -1.0656    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6657    0.5670   -0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8017   -0.1624    1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3914    1.1733   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871   -0.9656    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9656    0.7616    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -0.6439   -1.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191   -1.1263    0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1653   -0.2318    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594   -1.6372   -2.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9296   -2.4174   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548   -2.4881   -0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3785    0.6742    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -0.0861    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6552    3.9821    1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   -1.0364   -3.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    0.4365   -2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8335    0.5129   -2.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6800   -0.6444   -1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9199   -1.6309    2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4494    1.2657   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6804   -0.0272    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 33  1  0  0  0  0
  4 39  1  0  0  0  0
  5 39  1  0  0  0  0
  6 39  1  0  0  0  0
  7 28  1  0  0  0  0
  7 32  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 10 43  1  0  0  0  0
 11 20  1  0  0  0  0
 11 46  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 34 37  1  0  0  0  0
 34 39  1  0  0  0  0
 35 54  1  0  0  0  0
 36 38  1  0  0  0  0
 36 55  1  0  0  0  0
 37 38  2  0  0  0  0
 37 56  1  0  0  0  0
 38 57  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1552👍, 0💬