Molecule FYI-1014890

A

Molecule Summary:

ID: FYI-1014890
Names:
InChIKey: BRFNUGXSZHLRNR-UHFFFAOYSA-N
SMILES: Cc4ccc(C(=O)CSc3nc2sc1CCCCc1c2c(=O)n3N)cc4

Received at FYIcenter.com on: 2025-06-05

Molecule ID: FYI-1014890 Edit

Molecule Structure InChIKey: BRFNUGXSZHLRNR-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4ccc(C(=O)CSc3nc2sc1CCCCc1c2c(=O)n3N)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1014890
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
   15.0282    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8157    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7534    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6032    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  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
 19 14  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 23 10  1  0  0  0  0
 24 23  1  0  0  0  0
 25  5  1  0  0  0  0
 26 25  2  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014890-3D
FYIcenter.com

 45 48  0     0  0  0  0  0  0999 V2000
   -1.8496    1.0631    2.0296 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -3.2354    1.2832 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657   -1.8727   -1.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -2.0398   -1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -2.4373   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3764   -1.1230    1.5745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5430   -3.5617   -1.1322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1660    0.6871   -1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465    0.5431   -0.1346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    2.0838   -1.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1806    2.5519    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    2.6494    1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0771    1.4405    0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -0.4936    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.3258    1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9126   -1.6466   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1398   -2.1484    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5244   -2.0599    1.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.4486   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2490   -0.0578   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    0.4164    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810    0.7669   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2542    2.5395   -0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221    1.7149    0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3836    2.0656   -1.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907    3.9285   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9010    1.8460    0.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6773    3.5276    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2676    2.7669    2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3662    3.5409    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4399   -3.4824   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -4.3718   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -1.2864    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -2.5848    1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1990    0.4165   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3007    2.0725    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    2.6997   -2.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    3.9955   -0.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8851    4.2511   -1.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    4.6217    0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 1056👍, 0💬