Molecule FYI-1003602

A

Molecule Summary:

ID: FYI-1003602
Names:
InChIKey: IGBYJCPKLBCLIG-UHFFFAOYSA-N
SMILES: Nc5nc4cc(c1cc(Cl)ccc1Oc3cc(F)c(S(=O)(=O)Nc2ncsn2)cc3F)ccc4[nH]5

Received at FYIcenter.com on: 2023-07-10

Molecule ID: FYI-1003602 Edit

Molecule Structure InChIKey: IGBYJCPKLBCLIG-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc5nc4cc(c1cc(Cl)ccc1Oc3cc(F)c(S(=O)(=O)Nc2ncsn2)cc3F)ccc4[nH]5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003602
FYIcenter.com

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0012    7.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666    7.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180    7.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3041    9.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0387    9.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    9.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4555   10.1137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7209    9.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3415   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6069   10.9101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8723   10.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    8.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5201    8.7567    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1190   10.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1007   10.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806    5.7303    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    1.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9248   11.3116    0.0000 F   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
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
 19 20  2  0  0  0  0
  9 24  1  0  0  0  0
  6 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  0  0  0  0
 27 31  1  0  0  0  0
 32 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003602-3D
FYIcenter.com

 48 52  0  0  0  0  0  0  0  0999 V2000
   -0.7329   -2.9087   -3.5392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -2.1308   -2.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -2.0523   -2.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3813   -1.0234   -1.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5649   -0.4408   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    0.7399   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868    1.5196   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    1.4856   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    2.2181   -0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541    2.0871   -2.2239 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1789    3.0702    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2077    3.1643    1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0506    2.3529    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446    2.3978    2.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    2.7152    3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7750    2.1941    3.9198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985    2.5859    5.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    2.1178    5.6300 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    3.4477    5.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954    3.7877    7.6293 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    4.1616    8.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115    2.7086    8.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7739    5.2225    7.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0966    5.1736    7.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0899    4.7469    7.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2470    4.8893    7.6692 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    5.5489    9.2421 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    5.7168    9.0906 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2110    3.9286    5.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    3.5635    4.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557    4.0496    3.6882 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587    1.2077    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0549    0.5890   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -0.4965   -1.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7614   -1.2641   -1.8459 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -3.3274   -4.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.6269   -3.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -0.8872   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6384    0.8921   -1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0846    3.6658    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808    3.8765    1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925    1.4992    3.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    5.9050    8.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2005    4.6314    7.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    4.5722    6.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    2.1149    0.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.9883   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629   -1.1723   -1.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  2  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  2  0  0  0  0
  5  6  2  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 33 47  1  0  0  0  0
 34 35  1  0  0  0  0
 35 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1737👍, 0💬