Molecule FYI-1003612

A

Molecule Summary:

ID: FYI-1003612
Names:
InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N
SMILES: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3nncs3)cc4Cl

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003612 Edit

Molecule Structure InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn1nccc1c2cc(Cl)ccc2Oc4cc(F)c(S(=O)(=O)Nc3nncs3)cc4Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1003612
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.5263    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    6.3544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    7.7544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9512    7.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1636    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3099    4.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6793    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4426    6.9238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    6.3544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    7.7544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3137    2.1544    0.0000 Cl  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  2  0  0  0  0
  7 10  1  0  0  0  0
 10 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
 11 15  1  0  0  0  0
 11 12  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 24 25  1  0  0  0  0
 25 29  1  0  0  0  0
  3 30  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003612-3D
FYIcenter.com

 43 46  0     0  0  0  0  0  0999 V2000
    0.7032   -0.2327   -3.6024 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    4.2825    1.1045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -1.7759    0.3961 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454    2.2164    1.7915 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -1.7008    2.0097 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4327   -0.3431   -1.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8750   -2.9589    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.8214   -0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -1.3670    1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161   -0.4420    1.4029 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -2.5595    0.9461 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776    1.1670   -0.3931 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3739    2.5062   -0.6755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2411    0.5644   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819   -0.7270   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.3520   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395    0.7171   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1558   -0.6752   -1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -1.0013   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -1.3644    0.7247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9214   -0.6629   -1.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435   -1.0262    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8389    1.6667    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490   -1.5590   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4361    1.9721   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2357    2.9217    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0342    3.0745   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8327   -0.8976    2.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -2.6713   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2879    0.8830    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    3.1667    0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0293   -0.9851   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -1.0529    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    1.5593    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -1.3910   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5058    2.1149   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158   -0.5233    2.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538    4.0468   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6351   -0.2290    2.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690   -0.3833    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -1.7564    3.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3288   -3.5586   -0.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    4.2252    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 37  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 25  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 22 33  1  0  0  0  0
 23 26  2  0  0  0  0
 23 34  1  0  0  0  0
 24 29  1  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 25 36  1  0  0  0  0
 26 27  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 29 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 602👍, 0💬