Molecule FYI-1013569

A

Molecule Summary:

ID: FYI-1013569
Names:
InChIKey: CIAPHNSCMJSZET-UHFFFAOYSA-N
SMILES: C=C(Cn5c(C)c(n2nnc1cc(F)c(F)cc12)c(=O)n(c3cncc4ccccc34)c5=O)SC(N)CO

Received at FYIcenter.com on: 2025-01-10

Molecule ID: FYI-1013569 Edit

Molecule Structure InChIKey: CIAPHNSCMJSZET-UHFFFAOYSA-N

Molecule Structure SMILES String: C=C(Cn5c(C)c(n2nnc1cc(F)c(F)cc12)c(=O)n(c3cncc4ccccc34)c5=O)SC(N)CO

Download SDF Download SVG Structure in 2D SDF:

FYI-1013569
FYIcenter.com

 38 42  0  0  0  0  0  0  0  0999 V2000
    2.2158    8.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.3868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.9561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.5821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    3.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.0868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    5.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    8.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    8.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    9.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   10.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   10.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1281   11.4993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281   11.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2281   12.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6282   12.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2282   10.2869    0.0000 N   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 18  1  0  0  0  0
 27 22  2  0  0  0  0
 28 17  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  1  0  0  0  0
 30  2  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013569-3D
FYIcenter.com

 59 63  0  0  1  0  0  0  0  0999 V2000
    1.9458    0.9264    1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    0.3426    0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8689    0.6588   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    1.7804   -1.1600 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5041    3.0889   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6783    3.4049   -0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    4.0856   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6042    5.3140   -2.0314 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527    5.3677   -2.3109 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    6.3501   -1.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    7.1150   -1.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5405    8.2594   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3523    8.9359   -0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857   10.0374    0.6679 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    8.4910   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359    9.2149   -0.4305 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    7.2913   -1.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    6.5954   -1.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6434    3.7965   -2.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    4.7232   -3.1075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    2.4709   -2.4761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    2.1898   -3.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    1.9927   -2.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    1.9254   -2.7222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6423    2.0949   -4.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    2.2278   -4.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552    2.3518   -6.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352    2.1232   -7.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    1.8886   -6.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    1.9932   -5.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772    2.1657   -4.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8308    1.4306   -1.8211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4230    0.2766   -1.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8230   -0.9025    1.4785 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3355   -1.0071    0.4670 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1051    0.2296    0.5568 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1894   -2.1811    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -3.4371    0.8941 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    1.6943    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.6466    2.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.2508   -1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    0.9082   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    2.6974    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    4.3624    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6211    3.4378   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824    8.6113    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    6.9512   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094    1.9055   -1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778    2.0407   -4.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8555    2.5788   -6.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626    2.0892   -8.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380    1.6213   -7.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816    1.8368   -5.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0635   -1.2261   -0.5708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2262    0.4586    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5906    0.9975    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4555   -2.0326    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281   -2.2604    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6755   -3.3467    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 12 46  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  2  0  0  0  0
 23 24  2  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 54  1  0  0  0  0
 36 55  1  0  0  0  0
 36 56  1  0  0  0  0
 37 38  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 38 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1325👍, 0💬