Molecule FYI-1003923

A

Molecule Summary:

ID: FYI-1003923
Names:
InChIKey: IEBSEGUUQWOINN-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(F)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Received at FYIcenter.com on: 2023-08-04

Molecule ID: FYI-1003923 Edit

Molecule Structure InChIKey: IEBSEGUUQWOINN-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(F)C1)CC2)c(OC)c3)nc4NC5CCOCC5

Download SDF Download SVG Structure in 2D SDF:

FYI-1003923
FYIcenter.com

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2119   18.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   16.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   16.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   14.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   13.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   14.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   16.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360   16.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   16.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   16.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   18.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   13.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599   12.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    9.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    8.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    5.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    6.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    7.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    4.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    2.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    9.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    8.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   13.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119   12.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    9.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   10.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    1.3890    0.0000 F   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
 27 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003923-3D
FYIcenter.com

 84 88  0  0  1  0  0  0  0  0999 V2000
    2.9100   -1.7194   -0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.2169   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920    0.4817   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518   -0.3095   -2.2309 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7266    0.3327   -3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5290   -4.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1284   -1.8796   -4.3480 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.0638   -5.6815 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    1.7133   -3.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984    2.2044   -4.7997 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    3.5060   -5.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6207    4.5968   -4.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    5.8588   -5.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635    6.0588   -6.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538    7.3282   -6.8780 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8728    7.4235   -8.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6429    8.6783   -8.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0466    9.9599   -8.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   10.5445   -8.7234 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.8500   10.4325  -10.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   11.2604  -10.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254   12.7061  -10.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979   13.3806  -11.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585   12.9408   -9.1729 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3760   14.2337   -8.9701 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481   12.0098   -8.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    9.7149   -6.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    8.3831   -6.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1119    4.9509   -6.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    5.1655   -8.0696 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    4.2172   -8.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    3.6875   -6.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.5101   -2.3924 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592    1.9071   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663    2.6259   -0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    4.1165    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1759    4.7889   -0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    4.6727    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187    5.3976    2.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2906    4.8358    2.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2715    4.6235    1.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -2.1354    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -2.2360   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7217   -1.9459   -1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -0.0320    0.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0398    0.2203   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9859   -2.2488   -3.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770   -2.4919   -5.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7509    1.6456   -5.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    4.4621   -3.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    6.6904   -4.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4553   -8.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    6.5722   -8.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451    8.7421   -9.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6712    8.5704   -8.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8548   10.6957   -8.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8712   10.7695  -10.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    9.3854  -10.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   11.0834  -11.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435   10.8873  -10.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   13.1988  -12.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   14.4666  -11.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8827   13.0607  -11.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7433   12.8398   -8.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   12.3348   -8.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289   12.2035   -7.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839   10.5238   -6.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    9.7270   -6.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    8.3712   -6.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611    8.2546   -5.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950    4.5731   -9.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446    4.1492   -7.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    3.2360   -8.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    2.8096   -6.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    2.2509    0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1132    4.4470   -0.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    5.8612   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6723    4.4098   -1.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    5.1331    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    3.6324    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    5.5480    3.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4904    3.9138    3.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8348    5.6146    1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517    3.9977    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 34  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 47  1  0  0  0  0
  7 48  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  2  0  0  0  0
 10 11  1  0  0  0  0
 10 49  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  0  0  0  0
 12 13  2  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 51  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 18 56  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 71  1  0  0  0  0
 31 72  1  0  0  0  0
 31 73  1  0  0  0  0
 32 74  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 75  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 36 76  1  0  0  0  0
 37 38  1  0  0  0  0
 37 77  1  0  0  0  0
 37 78  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
 40 41  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2618👍, 0💬