Molecule FYI-1003644

A

Molecule Summary:

ID: FYI-1003644
Names:
InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N
SMILES: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ccncn3)cc4Cl

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

Molecule ID: FYI-1003644 Edit

Molecule Structure InChIKey: JUCACKLNHTWUCA-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3ccncn3)cc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003644
FYIcenter.com

 32 35  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 N   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
    8.0060    8.9012    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5811    4.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9934    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  3 17  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 20 21  2  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 26 28  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003644-3D
FYIcenter.com

 46 49  0     0  0  0  0  0  0999 V2000
    0.5637   -0.3443   -3.6011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250    4.3668    1.0962 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7864   -2.0188    0.4025 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925   -1.8380    2.0133 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771   -0.3632   -1.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -3.1949    1.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6816   -2.1030   -0.7448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239   -1.2709    1.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -0.7025    1.4084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9744   -2.4376    0.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    0.7570   -0.4367 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    3.1168   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475    0.6201   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416   -0.6434   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2062   -1.5294   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1400    0.7219   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156   -0.7478   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.1721   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1284   -1.4960    0.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996    1.7470    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.7813   -1.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.1054    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5420   -1.4563   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.9506   -0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    2.9757    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0370    3.0776   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -0.8132    2.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8543   -1.1929   -2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9800   -1.6729    3.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -0.3395    2.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6044   -3.4130   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178    1.5563    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4475    3.8003    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    2.1451   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 29  1  0  0  0  0
  9 38  1  0  0  0  0
 10 28  2  0  0  0  0
 11 29  2  0  0  0  0
 11 32  1  0  0  0  0
 12 31  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 18  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 20 25  2  0  0  0  0
 20 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 28  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
 26 39  1  0  0  0  0
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 27 41  1  0  0  0  0
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 28 43  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 44  1  0  0  0  0
 31 45  1  0  0  0  0
 32 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 2670👍, 0💬