Molecule FYI-1013978

A

Molecule Summary:

ID: FYI-1013978
Names:
InChIKey: UJKDCYZIDFYXPA-XVNBXDOJSA-N
SMILES: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1cccc(Cl)c1)[nH]n2

Received at FYIcenter.com on: 2025-02-14

Molecule ID: FYI-1013978 Edit

Molecule Structure InChIKey: UJKDCYZIDFYXPA-XVNBXDOJSA-N

Molecule Structure SMILES String: CS(=O)(=O)/C=C/CNC(=O)c2cc(c1cccc(Cl)c1)[nH]n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1013978
FYIcenter.com

 22 23  0  0  0  0  0  0  0  0999 V2000
   15.1333    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9209    2.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.6209    3.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2209    1.2312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7084    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4960    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0712    2.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8586    4.5436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6462    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305    0.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4999    1.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.9863    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  2  2  0  0  0  0
  5  2  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  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 22 16  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013978-3D
FYIcenter.com

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.1308   -0.5373   -6.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -1.1347   -5.1354 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0719   -0.9065   -5.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0337   -2.4717   -4.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.0850   -3.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    1.0522   -3.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299    2.0347   -2.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686    2.0605   -2.6473 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.8744   -3.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7793    3.6215   -4.3225 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8097    2.7878   -3.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7352    3.5393   -4.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9933    3.1465   -3.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3226    3.5935   -4.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5167    4.9177   -4.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7689    5.3569   -5.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8441    4.4725   -5.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6636    3.1585   -4.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9874    2.0591   -4.7380 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4159    2.7173   -4.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7558    2.1944   -2.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4536    1.9508   -2.6160 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -1.1515   -7.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -0.6334   -6.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    0.5029   -6.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304   -0.4095   -3.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7041    1.3146   -4.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    1.7770   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    3.0358   -2.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2285    1.5512   -1.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4974    4.2758   -4.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6913    5.6277   -4.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    6.3855   -5.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8134    4.8099   -5.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048    1.6803   -3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4445    1.6901   -2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2025-03-12, 1266👍, 0💬