Molecule FYI-1006693

A

Molecule Summary:

ID: FYI-1006693
Names:
InChIKey: LLAPORWDONCAJZ-UHFFFAOYSA-N
SMILES: CCCOC(=O)n6c4c(C(=O)c3cc(CC)c(N2CCC(N1CCOCC1)CC2)cc3C4(C)C)c5ccc(C#N)cc56

Received at FYIcenter.com on: 2024-01-11

Molecule ID: FYI-1006693 Edit

Molecule Structure InChIKey: LLAPORWDONCAJZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCOC(=O)n6c4c(C(=O)c3cc(CC)c(N2CCC(N1CCOCC1)CC2)cc3C4(C)C)c5ccc(C#N)cc56

Download SDF Download SVG Structure in 2D SDF:

FYI-1006693
FYIcenter.com

 42 47  0  0  0  0  0  0  0  0999 V2000
   14.1755    7.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    8.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506    7.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382    8.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    7.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3257    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5382    5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7506    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    5.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879    4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3879    5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1755    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    3.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6004    2.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    2.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0252    3.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8128    4.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    5.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    6.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9008    7.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    8.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    9.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    9.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    8.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    7.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465    7.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    6.0752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    8.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133    8.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1133   10.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133    4.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8133    4.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7675    4.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0737    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6411    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1454    0.0000    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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  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
 20 15  1  0  0  0  0
 21  6  1  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
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 30 22  1  0  0  0  0
 31 27  1  0  0  0  0
 32 31  3  0  0  0  0
 33 23  1  0  0  0  0
 33  5  1  0  0  0  0
 34 33  2  0  0  0  0
 35 21  1  0  0  0  0
 36 21  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006693-3D
FYIcenter.com

 82 87  0  0  0  0  0  0  0  0999 V2000
    2.5230    0.1138   -1.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    1.2890   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    1.5081    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5316    1.7687    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1391    2.9207    0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    3.8984    0.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5561    2.8252    0.3411 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3393    1.9818   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784    2.2913   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    1.6397   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    1.8907   -0.8262 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3482    0.6341   -2.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3193   -0.0393   -2.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9905   -1.0608   -3.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1191   -1.7137   -4.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5309   -1.6670   -3.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -1.4005   -3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.3595   -4.7952 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7312   -2.7692   -6.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6638   -3.0304   -7.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963   -4.1551   -6.6744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743   -5.5177   -6.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574   -5.8584   -7.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8915   -6.1717   -8.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9424   -7.2417   -8.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -6.9039   -8.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371   -6.5797   -6.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681   -3.7192   -5.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1088   -3.3417   -4.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -0.6392   -3.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0063    0.3432   -2.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426    0.9632   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -0.2695   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9437    1.6763   -2.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7534    3.2693    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8233    3.9075    1.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    4.8324    2.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    5.1486    2.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9991    6.0749    3.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7747    6.8179    4.7140 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.5478    2.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4440    3.6048    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -0.0170   -2.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122   -0.8171   -0.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    0.2740   -1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.1121    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168    2.1936   -1.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3398    0.5974    1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153    2.3055    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3613    0.2308   -2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1577   -1.2361   -5.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8938   -2.7749   -4.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382   -0.6511   -3.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1969   -2.2838   -4.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5585   -2.0536   -2.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410   -3.6604   -5.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3666   -1.9752   -6.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1291   -3.2320   -8.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0813   -2.1080   -7.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -4.1654   -7.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8502   -6.7560   -7.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1439   -5.1002   -7.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -6.4933   -9.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532   -5.2949   -9.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1425   -7.7677   -8.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2792   -6.0691   -8.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6613   -7.4910   -6.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -6.3444   -6.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3979   -4.4886   -4.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -2.8446   -5.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6367   -4.2342   -3.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542   -2.9566   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6425   -0.8362   -3.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -0.8779   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.9195   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -0.0569    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276    2.4260   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013    2.2182   -2.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5216    0.9927   -3.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8513    3.6597    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4029    5.2946    2.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1667    4.7992    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  2 47  1  0  0  0  0
  3  4  1  0  0  0  0
  3 48  1  0  0  0  0
  3 49  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  2  0  0  0  0
 13 14  2  0  0  0  0
 13 50  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  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 30  2  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 21  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 24 25  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 36  1  0  0  0  0
 35 42  2  0  0  0  0
 36 37  2  0  0  0  0
 36 80  1  0  0  0  0
 37 38  1  0  0  0  0
 37 81  1  0  0  0  0
 38 39  1  0  0  0  0
 38 41  2  0  0  0  0
 39 40  3  0  0  0  0
 41 42  1  0  0  0  0
 41 82  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 2478👍, 0💬