Molecule FYI-1004628

A

Molecule Summary:

ID: FYI-1004628
Names:
InChIKey: QHSMGFJQVIMNOD-UHFFFAOYSA-N
SMILES: Cc4cc(/C(N)=N/OC(=O)Nc3cc(N)c(O)c(Cn2cnc1ncnc(N)c12)c3)no4

Received at FYIcenter.com on: 2023-09-15

Molecule ID: FYI-1004628 Edit

Molecule Structure InChIKey: QHSMGFJQVIMNOD-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc4cc(/C(N)=N/OC(=O)Nc3cc(N)c(O)c(Cn2cnc1ncnc(N)c12)c3)no4

Download SDF Download SVG Structure in 2D SDF:

FYI-1004628
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
   14.5202    7.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    7.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    8.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857    1.0403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6490    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2795    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4776    1.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.8553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0584    6.8630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    6.5719    0.0000 O   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  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  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  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 21  1  0  0  0  0
 28 27  2  0  0  0  0
 28 19  1  0  0  0  0
 29 17  2  0  0  0  0
 29 11  1  0  0  0  0
 30  9  2  0  0  0  0
 31  4  2  0  0  0  0
 32 31  1  0  0  0  0
 32  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004628-3D
FYIcenter.com

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.8954    0.0264    6.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -0.2533    4.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020   -1.3574    3.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0336   -0.9390    2.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642   -1.7374    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -1.0655    0.1056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103   -2.9695    1.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -3.6610    0.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -4.9772    0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4513   -5.3028    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5042   -5.8208    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297   -7.2274    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -7.9356    0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6781   -9.3302    1.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7140  -10.0242    1.7814 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348  -10.0198    0.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304  -11.3841    0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4333   -9.3514   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2590  -10.1146   -1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765  -10.6728   -1.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5188   -9.9075   -0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5220  -10.6414   -0.2676 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367  -11.9256   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9002  -13.0063   -0.2526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3266  -14.1451   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1346  -14.3053   -1.2446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3765  -13.2215   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1736  -13.4410   -2.1405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8788  -11.9892   -1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4591   -7.9421   -0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6179    0.3401    2.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453    0.7648    3.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1814   -0.8643    6.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.8224    6.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8996    0.3349    6.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -2.3304    4.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4961   -0.2264    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -1.6544   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2649   -5.3579   -0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326   -7.4108    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -9.4151    2.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0993  -10.8341    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -11.5915    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6555  -10.9007   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549   -9.4562   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4901   -8.8251   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8901  -15.0515   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9847  -14.4403   -2.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4048  -12.8886   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1565   -7.4022   -1.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2  3  2  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 37  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  2  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 1891👍, 0💬