Molecule FYI-1014487

A

Molecule Summary:

ID: FYI-1014487
Names:
InChIKey: BFBMTFQEVRKVOK-UHFFFAOYSA-N
SMILES: CCc1nc(C)cn1S(=O)(=O)c4ccc(Oc3ccc(S(=O)(=O)n2cc(C)nc2CC)cc3)cc4

Received at FYIcenter.com on: 2025-04-22

Molecule ID: FYI-1014487 Edit

Molecule Structure InChIKey: BFBMTFQEVRKVOK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc1nc(C)cn1S(=O)(=O)c4ccc(Oc3ccc(S(=O)(=O)n2cc(C)nc2CC)cc3)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014487
FYIcenter.com

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.2497   12.7985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497   14.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497   14.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622   12.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   12.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   10.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411   12.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   12.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   10.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   10.4151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5681    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   11.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   12.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    9.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8592    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0702   11.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    7.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3985    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7588    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8914    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    2.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 10 12  1  0  0  0  0
 14 17  1  0  0  0  0
 23 24  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014487-3D
FYIcenter.com

 61 64  0     0  0  0  0  0  0999 V2000
    4.9129   -0.5511   -1.2058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114   -0.5562    1.2065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0164   -3.6081   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0277   -1.4657   -1.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    0.1198   -2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0227   -1.4751    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7537    0.1167    2.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642    0.7578   -0.0198 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0676    0.7510    0.0191 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    2.7521    0.9341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8648    2.7452   -0.9368 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    2.0257   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    2.0209    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4627   -1.4557   -0.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4578   -1.4557    0.8505 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.6701    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7187    0.6596   -1.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.4824   -1.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028    2.4816    1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    1.9131    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803    1.9026   -1.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2497   -1.0875   -1.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -1.0824    1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176   -2.5470    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -2.5480   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463   -2.9020   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1359   -2.8937    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    3.8126   -1.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0876    3.8143    1.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -1.8107   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0852   -1.8014    1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3594   -3.2701    0.3033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3476   -3.2671   -0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    2.3829    3.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0884    2.3692   -3.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046   -0.2346    1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2043   -0.2473   -1.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4638    2.6125   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244    1.7543   -1.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4742    2.6100    2.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0316    1.7567    1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816   -0.2542   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812   -0.2480    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486   -2.8474    0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -2.8524   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7852    4.6140   -0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    3.7358   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    4.1014   -1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    4.6127    0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    3.7393    0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    4.1061    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.5172   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597   -1.5042    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -4.1179    0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3921   -4.1158   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    3.2302    2.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    2.7075    3.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6245    1.5946    3.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596    2.6728   -3.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6524    1.5859   -3.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7506    3.2298   -2.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  2  0  0  0  0
 14 24  1  0  0  0  0
 15 23  2  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 28  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 29  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 30  1  0  0  0  0
 22 42  1  0  0  0  0
 23 31  1  0  0  0  0
 23 43  1  0  0  0  0
 24 32  2  0  0  0  0
 24 44  1  0  0  0  0
 25 33  2  0  0  0  0
 25 45  1  0  0  0  0
 26 30  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  2  0  0  0  0
 27 33  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
 35 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 1289👍, 0💬