Molecule FYI-1003643

A

Molecule Summary:

ID: FYI-1003643
Names:
InChIKey: PUINHTIQEGQFLQ-UHFFFAOYSA-N
SMILES: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ccc(F)cn3)cc4Cl

Received at FYIcenter.com on: 2023-07-14

Molecule ID: FYI-1003643 Edit

Molecule Structure InChIKey: PUINHTIQEGQFLQ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ccc(F)cn3)cc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003643
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.2184    5.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184    6.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    7.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    6.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7935    5.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    4.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4308    7.5012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6433    6.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4308    8.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6433    8.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6433    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557    8.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0681    9.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0681   11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8557   11.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6433   11.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2806   11.7012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0060    8.9012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3886    5.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1925    3.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    3.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2414    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9224    0.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1871    0.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
  6 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 27 29  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003643-3D
FYIcenter.com

 47 50  0     0  0  0  0  0  0999 V2000
    0.4439   -0.3800   -3.5886 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7617    4.4587    1.2392 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5059   -2.4088    0.3771 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -2.1151    1.9745 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1917    3.9451   -0.6097 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -0.3273   -1.4829 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462   -3.5992    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -2.5135   -0.7657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5415   -1.1353    1.0323 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0571   -1.1636    1.4326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2680   -2.2490    0.8375 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4421    0.3350   -0.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.7283   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -0.4876   -0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9682   -1.7937   -0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082    0.7718   -0.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4859   -0.8113   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8227   -1.3783   -1.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -1.7180    0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958   -0.8871   -1.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3406   -1.2269    0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    1.8682    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -1.2296   -1.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704    1.9551   -0.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1695    3.0517    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9512    3.0952   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -0.7473    2.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1473    2.7180   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6576   -1.4312   -2.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8486   -1.2668    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3666    4.0108   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1887   -0.3419    2.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.0059    2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9455   -3.1183   -0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4571    1.0730    2.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    3.3739    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7580    1.6986   -1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 33  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
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 10 29  1  0  0  0  0
 10 39  1  0  0  0  0
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 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
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 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 21 35  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 28  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
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 26 40  1  0  0  0  0
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 28 44  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 33  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  2  0  0  0  0
 32 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2634👍, 0💬