Molecule FYI-1010476

A

Molecule Summary:

ID: FYI-1010476
Names:
InChIKey: YRFRGLDNJUDFQE-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)n3c(C#N)c(C#N)c2CN(c1ccc(Cl)cn1)CCc23

Received at FYIcenter.com on: 2024-06-06

Molecule ID: FYI-1010476 Edit

Molecule Structure InChIKey: YRFRGLDNJUDFQE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)OC(=O)n3c(C#N)c(C#N)c2CN(c1ccc(Cl)cn1)CCc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1010476
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.9377   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6377   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8501   10.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3377    8.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4253    9.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   10.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   11.4813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    9.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    9.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   11.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   12.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    9.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4846    7.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    7.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    6.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3582    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888    5.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1868    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    2.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    6.3664    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  2  1  0  0  0  0
  5  2  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 16  8  1  0  0  0  0
 17 16  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 23  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 19  1  0  0  0  0
 27 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010476-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.9448    1.4234   -1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    0.7918   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971   -0.7205   -1.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4208    1.4454   -1.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586    1.0937    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816    0.6284    1.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.0479    1.1639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    1.0030    2.6706 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0173    1.8268    3.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9057    2.5261    2.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6342    3.1099    1.5122 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    1.8578    4.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0241    2.5705    5.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7903    3.1385    5.9055 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0032    1.0600    4.9441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    0.7061    6.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5283   -0.3022    6.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6889   -1.4461    7.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156   -1.3672    8.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3219   -2.5107    9.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -3.7268    8.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -5.1605    9.6857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -3.7405    7.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -2.6337    6.6866 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -0.2953    5.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.3316    3.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3253    0.5839    3.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.2741   -2.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354    2.5001   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0645    1.0061   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2361   -0.9484   -2.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4778   -1.2508   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2259   -1.1487   -0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    1.2817   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3807    1.0452   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4499    2.5255   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.6148    6.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4985    0.3777    6.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010   -0.4083    8.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071   -2.4348   10.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -4.6660    7.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9537    0.6385    5.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.0968    5.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3525   -0.0298    3.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -1.3519    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  3  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-30, 1607👍, 0💬