Molecule FYI-1006411

A

Molecule Summary:

ID: FYI-1006411
Names:
InChIKey: WTUHOSFNBCWOBA-UHFFFAOYSA-N
SMILES: CCc4cc3C(=O)c1c(n(P(=O)(O)OP(=O)(O)OP(=O)(O)O)c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

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

Molecule ID: FYI-1006411 Edit

Molecule Structure InChIKey: WTUHOSFNBCWOBA-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1006411
FYIcenter.com

 48 53  0  0  0  0  0  0  0  0999 V2000
    9.2248   12.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554   12.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4228   11.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3596   10.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9270    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8638    7.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332    8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4311    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0617    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9154    4.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030    4.1549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    2.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    4.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    4.1549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    4.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781    5.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2781    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0656    2.0549    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656    0.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532    1.3549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656    3.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6270    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9964    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4290    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8616    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9332    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5006    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1249    7.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    8.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207    9.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0534   10.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   12.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492   13.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124   14.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   14.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063   15.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389   16.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021   17.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327   17.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368   14.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104   12.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   11.7404    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 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  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-1006411-3D
FYIcenter.com

 85 90  0  0  1  0  0  0  0  0999 V2000
    1.5750   -0.6363   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -0.1654   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910    1.2789   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497    1.5094   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    2.8014   -1.9531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    3.0214   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1047    2.0741   -3.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    4.4147   -3.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    5.4769   -2.8779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    6.6835   -3.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    8.2916   -3.3446 P   0  0  3  0  0  0  0  0  0  0  0  0
    4.0063    8.4252   -2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864    9.3249   -3.4730 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    8.5749   -4.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9795    9.9975   -4.8157 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.2081   10.9740   -3.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979   10.5017   -6.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4294    9.8331   -5.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5231    8.8823   -4.1414 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    9.6384   -4.4441 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    7.6376   -5.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    7.9316   -3.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110    6.3555   -4.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3869    7.1864   -5.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4473    6.6065   -5.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3509    7.4569   -6.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0753    8.1519   -7.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215    5.2285   -5.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7630    4.4024   -5.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023    4.9657   -4.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    5.3507   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    6.0343   -0.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6061    5.8223   -2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    3.8809   -1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    3.6295   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.3713    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    2.3082    1.4068 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251    3.5797    2.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    3.3129    3.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624    2.5960    3.8055 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1584    3.3969    3.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    4.7996    4.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2246    4.9378    5.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    4.3200    6.0365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824    2.9442    5.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    2.7785    4.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    1.3202    2.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5214    1.5767    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -1.6465   -0.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8490   -0.6538   -2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0169   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6105   -0.8064   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356   -0.3089    0.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255    0.6526   -2.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7323   10.1175   -2.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   11.1725   -5.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733    7.7252   -5.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    8.3616   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    8.2665   -5.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4444    4.7757   -6.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9304    3.3279   -4.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0688    6.9680   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2795    5.3941    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    6.2389    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    6.7648   -2.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712    5.9294   -1.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    5.0938   -3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    4.5024    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    4.2471    1.7329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6926    4.0979    2.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4562    4.2448    4.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    2.6776    4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.2807    4.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    5.3047    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2772    5.3529    3.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723    5.9981    5.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3494    4.5092    6.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472    2.5569    5.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    2.3833    6.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472    3.2682    3.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4628    1.7206    3.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.7543    2.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.6568    3.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2660    2.1278    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.5938    1.0080 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
 11 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 56  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 57  1  0  0  0  0
 22 58  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 59  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 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  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 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 68  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 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 40  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 47  1  0  0  0  0
 40 73  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 74  1  0  0  0  0
 42 75  1  0  0  0  0
 43 44  1  0  0  0  0
 43 76  1  0  0  0  0
 43 77  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 78  1  0  0  0  0
 45 79  1  0  0  0  0
 46 80  1  0  0  0  0
 46 81  1  0  0  0  0
 47 48  1  0  0  0  0
 47 82  1  0  0  0  0
 47 83  1  0  0  0  0
 48 84  1  0  0  0  0
 48 85  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-15, 2482👍, 0💬