Molecule FYI-1006414

A

Molecule Summary:

ID: FYI-1006414
Names:
InChIKey: LMDWWTXRKIDSSU-UHFFFAOYSA-N
SMILES: CCc4cc3C(=O)c1c(n(C(=O)CCOC(=O)C(N)C(C)C)c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Received at FYIcenter.com on: 2023-12-15

Molecule ID: FYI-1006414 Edit

Molecule Structure InChIKey: LMDWWTXRKIDSSU-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4cc3C(=O)c1c(n(C(=O)CCOC(=O)C(N)C(C)C)c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006414
FYIcenter.com

 48 53  0  0  0  0  0  0  0  0999 V2000
   17.8254    7.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8886    8.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5192    8.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0867    7.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    6.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2847    5.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2214    4.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    6.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7111    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6479    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    4.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4111    7.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    9.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    8.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7805    8.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2131    9.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5825    9.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0152   10.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3845   11.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8171   12.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8804   13.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3130   14.9855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6824   15.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1150   16.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1782   17.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8089   17.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3762   16.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110   13.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0784   12.0314    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  2  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 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  3  0  0  0  0
 28 25  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30  8  1  0  0  0  0
 30 23  1  0  0  0  0
 31  9  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34 31  1  0  0  0  0
 34  5  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36  3  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
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 46 41  1  0  0  0  0
 47 40  1  0  0  0  0
 48 47  1  0  0  0  0
 48 37  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006414-3D
FYIcenter.com

 95100  0  0  1  0  0  0  0  0999 V2000
    1.6387   -1.1345    0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4391   -0.2142    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.8489   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -2.2493   -1.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068   -2.8824   -2.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -4.3438   -2.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -5.0422   -1.9234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2423   -4.8633   -4.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -4.0883   -5.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.8260   -6.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870   -4.3619   -7.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777   -3.3501   -7.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206   -5.0718   -8.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -5.6597   -9.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476   -4.6303   -9.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   -4.7679   -9.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9187   -5.6976   -8.6880 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4991   -3.5912   -9.7588 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9574   -2.9504   -8.5006 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938   -4.1272  -10.5845 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2222   -4.7682  -11.8978 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7162   -3.0343  -10.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598   -6.1425   -5.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -7.3257   -6.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392   -8.5196   -6.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192   -9.7042   -6.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861  -10.6391   -7.5535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8456   -8.5646   -4.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724   -7.3936   -4.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -6.1731   -4.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0237   -2.6296   -4.9970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5641   -2.4252   -4.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.8670   -5.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -2.1159   -3.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.7594   -3.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -0.1057   -2.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    1.2205   -2.2247 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.1305   -1.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791    3.5981   -1.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2831    3.8868   -1.7165 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1398    3.9009   -0.4992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    4.4206    0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3676    5.9519    0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6489    6.5868    0.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2516    6.2319   -0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3964    4.6966   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8294    2.9174   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387    1.4410   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -0.5839    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -1.9321    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -1.5659    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2557    0.2005    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    0.5793   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3255   -2.8575   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7453   -4.3269   -9.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -5.8344   -8.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -6.1123  -10.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680   -6.4597   -9.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9401   -2.8466  -10.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4027   -3.6663   -7.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1350   -2.6521   -7.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2094   -4.9040  -10.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253   -4.0318  -12.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -5.5927  -11.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0737   -5.1781  -12.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658   -2.2461  -11.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5530   -3.4605  -11.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313   -2.5773  -10.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -7.3669   -7.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326   -9.5026   -4.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -7.4251   -3.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1370   -3.1234   -5.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9379   -2.6485   -3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783   -1.4062   -5.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402   -2.4312   -6.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097   -0.8860   -6.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -1.6806   -5.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.1738   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    1.8963   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3652    2.0357   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891    4.1809   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003    3.8430   -2.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    4.8899   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1991    4.1380    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    3.9211    0.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    6.2656    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7378    6.3223   -0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    6.7103   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    6.6658   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    4.3794    0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    4.4529   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9034    3.0509   -2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555    3.1771   -3.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841    1.0359   -1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    0.9184   -3.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2  3  1  0  0  0  0
  2 52  1  0  0  0  0
  2 53  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
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 59  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  3  0  0  0  0
 28 29  2  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 71  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 78  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 48  1  0  0  0  0
 38 39  1  0  0  0  0
 38 79  1  0  0  0  0
 38 80  1  0  0  0  0
 39 40  1  0  0  0  0
 39 81  1  0  0  0  0
 39 82  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 40 83  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 42 84  1  0  0  0  0
 42 85  1  0  0  0  0
 43 44  1  0  0  0  0
 43 86  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 47 48  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 255👍, 0💬