Molecule FYI-1010491

A

Molecule Summary:

ID: FYI-1010491
Names:
InChIKey: QTVLJYDJDOWZQC-ZNSFGXPESA-O
SMILES: Cn2ncc1c(O)c(/[NH+]=C/O)c(NS(=O)(=O)/C=C/C=C\\C=C\\CO)cc12

Received at FYIcenter.com on: 2024-06-09

Molecule ID: FYI-1010491 Edit

Molecule Structure InChIKey: QTVLJYDJDOWZQC-ZNSFGXPESA-O

Molecule Structure SMILES String: Cn2ncc1c(O)c(/[NH+]=C/O)c(NS(=O)(=O)/C=C/C=C\C=C\CO)cc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1010491
FYIcenter.com

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.5953    0.8940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    3.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    3.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2030    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2662    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.6098    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  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 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 20  3  1  0  0  0  0
 21 20  1  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23  5  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010491-3D
FYIcenter.com

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.0136   -0.1454    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585   -0.1468    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.0287    0.0581 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3977    0.6879    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -0.7117    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6703   -1.5986    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9837   -1.1463    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4626   -3.0020   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6775   -3.7124   -0.1226 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8606   -4.9516   -0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1272   -5.3717   -0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516   -3.5130   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8329   -4.9099   -0.3648 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -5.8759    1.0406 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583   -5.9745    1.6706 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -5.2652    1.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890   -7.4420    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -7.5537   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006   -8.8134   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225   -9.2017   -1.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -8.5156   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -8.9366   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3098   -8.2898   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760   -7.6152    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0527   -2.6287   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2961   -1.2425    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    0.8868    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541   -0.6612    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6836   -0.6557   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.4797    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9748   -0.1657    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826   -3.0882   -0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -5.7239   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531   -4.7302   -0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -4.9886   -0.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -8.3027    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -6.6827   -0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -9.4815   -1.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296  -10.1536   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -7.6268    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -9.8141   -1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0708   -9.0427    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7408   -7.5698   -0.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998   -8.3017    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -2.9980   -0.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-30, 138👍, 0💬