Molecule FYI-1003947

A

Molecule Summary:

ID: FYI-1003947
Names:
InChIKey: XOTACBSOWBHYRB-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1n2c(=O)ccc2=O)CC3)c(OC)c4)nc5NC6CCOCC6

Received at FYIcenter.com on: 2023-08-07

Molecule ID: FYI-1003947 Edit

Molecule Structure InChIKey: XOTACBSOWBHYRB-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1n2c(=O)ccc2=O)CC3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003947
FYIcenter.com

 47 52  0  0  0  0  0  0  0  0999 V2000
   10.0693   18.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6445   16.8001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   16.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   18.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2196    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8569   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    3.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992    4.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524    4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    2.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    6.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968    1.1208    0.0000 O   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
 26 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 41 45  1  0  0  0  0
 41 42  1  0  0  0  0
 42 46  2  0  0  0  0
 45 47  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003947-3D
FYIcenter.com

 92 97  0  0  1  0  0  0  0  0999 V2000
   -1.9937   -2.9496   -2.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -4.1406   -2.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -4.2330   -2.7832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5193   -4.9422   -1.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -4.9193   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -5.6771   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -6.5312    0.2262 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5162   -5.5431    0.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264   -4.2549   -2.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1260   -4.3019   -2.3646 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0037   -4.7231   -3.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448   -4.3499   -3.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2116   -4.7637   -4.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -5.5914   -5.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7594   -6.0828   -6.3446 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -7.4372   -6.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -7.9818   -7.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -7.1630   -8.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7707   -7.5026   -9.8460 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9324   -8.9574  -10.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3706   -9.3901  -10.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   -8.6429  -11.7286 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3312   -8.8956  -11.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -7.1901  -11.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152   -6.7926  -11.0963 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9392   -5.3658  -11.0610 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8141   -4.3709  -11.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9943   -4.4213  -11.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0828   -3.1029  -11.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -3.3903  -11.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6828   -4.8516  -11.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6040   -5.4134  -10.9770 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574   -5.6801   -8.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1550   -5.1623   -7.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035   -5.9257   -5.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607   -6.7471   -6.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -6.7670   -6.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -5.4736   -4.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -3.5929   -3.5157 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8714   -3.5529   -3.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -2.7647   -4.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2274   -1.8102   -5.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931   -0.5252   -5.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.3600   -6.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677   -0.4091   -7.9198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -1.3223   -7.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -2.3868   -6.7820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698   -3.0513   -1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282   -2.0123   -2.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5004   -2.8660   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -4.1060   -3.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8896   -5.0571   -2.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -6.5742   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -7.0417    1.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -4.2494   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358   -3.7417   -2.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2605   -4.4808   -4.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8221   -7.4360   -7.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1611   -8.0976   -6.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7589   -9.0450   -7.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972   -7.9395   -6.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007   -7.4436   -8.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2582   -9.1922  -11.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748   -9.6136   -9.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462  -10.4552  -10.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0364   -9.2960   -9.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5433   -9.9701  -11.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9288   -8.4589  -11.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6819   -8.4740  -12.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8105   -6.7480  -12.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3904   -6.7550  -10.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5314   -7.1475  -11.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5469   -2.1423  -11.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9724   -2.7206  -10.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7954   -4.9933   -8.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410   -5.6120   -7.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559   -5.0721   -8.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489   -4.1578   -7.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4140   -7.4677   -7.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -5.7778   -7.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793   -7.1392   -5.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -5.7577   -4.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -3.2431   -5.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.5481   -4.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4687    0.0466   -4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -0.7924   -5.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7036    0.9011   -6.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.1095   -6.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.7691   -7.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.7927   -8.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6125   -2.9740   -6.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9453   -3.0830   -7.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2 51  1  0  0  0  0
  2 52  1  0  0  0  0
  3  4  1  0  0  0  0
  3 40  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 53  1  0  0  0  0
  7 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  2  0  0  0  0
 12 13  2  0  0  0  0
 12 56  1  0  0  0  0
 13 14  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 58  1  0  0  0  0
 16 59  1  0  0  0  0
 17 18  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 65  1  0  0  0  0
 21 66  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 24 25  1  0  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 26  1  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  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
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 79  1  0  0  0  0
 37 80  1  0  0  0  0
 37 81  1  0  0  0  0
 38 82  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
 41 83  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 42 84  1  0  0  0  0
 43 44  1  0  0  0  0
 43 85  1  0  0  0  0
 43 86  1  0  0  0  0
 44 45  1  0  0  0  0
 44 87  1  0  0  0  0
 44 88  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 89  1  0  0  0  0
 46 90  1  0  0  0  0
 47 91  1  0  0  0  0
 47 92  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1011👍, 0💬