Molecule FYI-1002716

A

Molecule Summary:

ID: FYI-1002716
Names:
InChIKey: GTAKICGQGWIHSD-UHFFFAOYSA-N
SMILES: COc1cccc(OC)c1CNc2c(F)c(SCCO)c(F)c(F)c2S(N)(=O)=O

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002716 Edit

Molecule Structure InChIKey: GTAKICGQGWIHSD-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cccc(OC)c1CNc2c(F)c(SCCO)c(F)c(F)c2S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002716
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0624    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
 19 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002716-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
    1.3320    2.9237    0.0913 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.1079   -0.4330 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902   -0.8700   -1.6968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    3.6737    1.3336 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6029    2.3912    1.1205 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0099   -2.4908    0.5599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -0.4490   -1.3686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    2.6104   -1.0657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.3095    0.4229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625   -2.8363   -1.1027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8197    0.4000   -1.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9900    2.1538    1.4660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2840    0.9074   -0.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1192   -1.0112   -1.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1867    2.0660   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.4610   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.2438   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    2.5614    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.7391   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3373   -2.1857    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -1.1567   -0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.8979    0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991   -2.6062    1.6902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0574   -1.5771    0.7187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4592   -2.3016    1.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7894   -1.7415    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9977   -2.6645    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169   -3.2349    1.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2909   -0.1838   -1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158   -1.1591   -2.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2667   -1.6703   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5892    1.0272   -1.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -3.1697    2.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171   -1.3779    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -2.6281    2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0315    2.6911    2.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7918    1.5273    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214   -3.6466    0.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8139   -2.2630    0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5780   -3.4078    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4599   -2.6677    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500   -4.2225    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    0.3865   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8800   -1.1072   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    0.4465   -0.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -3.4384   -1.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7 21  1  0  0  0  0
  7 29  1  0  0  0  0
 10 27  1  0  0  0  0
 10 48  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 37  1  0  0  0  0
 27 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1678👍, 0💬