Molecule FYI-1003922

A

Molecule Summary:

ID: FYI-1003922
Names:
InChIKey: VBUGQPBEYQRVSW-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(C1CO1)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003922 Edit

Molecule Structure InChIKey: VBUGQPBEYQRVSW-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N2CCN(C)C(C1CO1)C2)CC3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003922
FYIcenter.com

 43 48  0  0  0  0  0  0  0  0999 V2000
    1.2109   18.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   16.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   16.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   14.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   13.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   14.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   16.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329   16.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   16.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   16.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   18.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   13.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547   12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438   10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    9.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    8.3897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    5.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    7.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    1.3983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2655    3.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    9.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    8.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   13.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109   12.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    9.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   10.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9148    0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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
  8  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 33 32  1  0  0  0  0
 34  4  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 40 35  1  0  0  0  0
 27 41  1  0  0  0  0
 42 43  1  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003922-3D
FYIcenter.com

 89 94  0  0  1  0  0  0  0  0999 V2000
   -2.1969   -4.9292   -3.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951   -3.8829   -3.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134   -3.7467   -3.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -4.6551   -2.5629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -4.5325   -2.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996   -5.4571   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -6.5593   -1.3243 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -5.2819   -1.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5639   -3.5941   -3.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9446   -3.4984   -3.7283 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6423   -3.4528   -4.9379 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342   -2.9609   -4.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388   -2.9521   -6.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815   -3.4069   -7.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462   -3.1508   -8.6363 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5368   -1.9136   -8.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -1.4377  -10.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5342   -2.4418  -10.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9966   -2.3747  -10.6205 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.6071   -1.0465  -10.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7571   -0.7177  -12.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6480   -1.6331  -13.1150 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699   -1.3736  -14.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3890   -3.0575  -12.7922 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6409   -3.8985  -13.0101 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9182   -3.5931  -12.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7783   -3.2824  -13.6512 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628   -3.3607  -11.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -3.8284  -10.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4753   -4.2514   -9.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7661   -3.9299   -7.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847   -4.4387   -8.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7539   -4.4922   -8.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0726   -3.9150   -6.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916   -2.7272   -4.2553 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -2.7622   -4.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2829   -1.7474   -4.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.4969   -5.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5922    0.6397   -4.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    1.8772   -5.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.5164   -6.9729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.8222   -7.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5496   -0.5298   -6.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2880   -4.9247   -3.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480   -5.9329   -3.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9239   -4.7494   -5.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -4.2084   -2.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -2.9223   -3.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572   -6.6822   -1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696   -7.1839   -0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -3.3271   -2.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038   -2.5602   -4.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6417   -2.5378   -6.1639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073   -2.0725   -8.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -1.1248   -8.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1563   -0.4379  -10.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7325   -1.3105  -10.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3978   -2.1612  -11.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5935   -1.0291  -10.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0617   -0.2289  -10.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1733    0.2937  -12.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714   -0.6941  -12.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856   -0.2965  -14.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6491   -1.7759  -15.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4200   -1.7975  -15.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6050   -3.4258  -13.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4303   -4.9175  -13.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5836   -4.4067  -11.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9316   -2.7660  -11.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7480   -3.4546  -10.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4309   -4.3636  -11.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3710   -4.6283  -11.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8697   -3.7524  -11.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3925   -4.4954   -8.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629   -5.1616   -9.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -4.9546   -9.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392   -3.4795   -8.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -5.1189   -7.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0565   -4.2771   -6.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547   -2.0211   -5.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3061   -0.3196   -4.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3073    0.9243   -3.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234    0.2696   -4.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859    2.4936   -5.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4712    2.4988   -5.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    1.4587   -7.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.6696   -8.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -0.9067   -6.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1433   -1.2359   -7.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  2 47  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  2  0  0  0  0
 10 11  1  0  0  0  0
 10 51  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  2  0  0  0  0
 12 13  2  0  0  0  0
 12 52  1  0  0  0  0
 13 14  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  2  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 17 18  1  0  0  0  0
 17 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 58  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 61  1  0  0  0  0
 21 62  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 30  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 80  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 43 88  1  0  0  0  0
 43 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 472👍, 0💬