Molecule FYI-1003948

A

Molecule Summary:

ID: FYI-1003948
Names:
InChIKey: GLJUGYWQIUBONE-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1Cn2c(=O)ccc2=O)CC3)c(OC)c4)nc5NC6CCOCC6

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

Molecule ID: FYI-1003948 Edit

Molecule Structure InChIKey: GLJUGYWQIUBONE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N3CCC(N1CCN(C)CC1Cn2c(=O)ccc2=O)CC3)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003948
FYIcenter.com

 48 53  0  0  0  0  0  0  0  0999 V2000
    2.1663    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    4.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    4.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    6.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    1.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   18.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   16.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   16.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   14.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   13.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   14.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   16.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5997   16.7016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   16.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   16.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   18.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   13.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890   12.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    9.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943   11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    8.3507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    5.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943    7.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    4.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9837    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    1.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943    2.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3943    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1890    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    9.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    8.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   13.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   12.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2157   11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2157   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103    9.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   10.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8050   11.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  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 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  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
 31 30  1  0  0  0  0
 31 26  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  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
 37 32  1  0  0  0  0
 38 35  1  0  0  0  0
 39 22  1  0  0  0  0
 40 39  1  0  0  0  0
 41 11  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
 47 46  1  0  0  0  0
 47 42  1  0  0  0  0
 33 48  1  0  0  0  0
  1 48  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003948-3D
FYIcenter.com

 95100  0  0  1  0  0  0  0  0999 V2000
    0.1907   -3.3854   -4.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -4.7236   -4.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8792   -4.7824   -3.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3509   -5.2537   -2.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -5.1878   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6060   -5.6875    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -6.4799   -0.0535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904   -5.4141    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4830   -4.7105   -1.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3775   -4.7685   -0.2433 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6819   -5.2759   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6347   -4.8030    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467   -5.2635    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488   -6.2224   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716   -6.6631   -0.3198 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9585   -8.0237   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1679   -8.5019    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3802   -7.5599   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4307   -7.8726   -1.0263 N   0  0  3  0  0  0  0  0  0  0  0  0
   13.0523   -7.8363   -2.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4747   -9.1480   -3.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3206  -10.3236   -2.7687 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6057  -11.5397   -3.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7434  -10.4051   -1.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2922   -9.0670   -0.7639 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6746   -9.2413    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481  -10.1826    0.9720 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5756  -11.4606    1.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383  -12.0740    1.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9107  -12.0316    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8028  -11.1009    1.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0661   -9.9013    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5975   -8.8778    0.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9958   -6.0567   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6963   -5.7034   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3827   -6.6819   -1.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7726   -7.6161   -2.2677 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9258   -7.8348   -3.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0764   -6.2008   -1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9827   -4.2703   -2.5005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970   -4.2863   -3.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156   -3.8080   -4.7894 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9634   -3.0055   -4.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753   -2.2920   -6.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3490   -1.9504   -6.7196 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417   -3.0451   -6.5656 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4799   -3.3012   -5.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2210   -3.8448   -4.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795   -3.4024   -5.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -2.5671   -4.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -3.1569   -3.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -4.9254   -5.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717   -5.5213   -4.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602   -6.6438   -0.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0493   -6.8242    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -4.4687    0.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3690   -4.0736    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -4.9018    1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1358   -8.0485   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1345   -8.7089   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4096   -9.5176   -0.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8753   -8.5926    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665   -7.6595    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9596   -7.5972   -3.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3697   -7.0096   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3465   -9.0176   -4.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4785   -9.3294   -2.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2952  -11.4823   -4.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7064  -11.7040   -2.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2514  -12.4177   -3.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383  -11.1583   -1.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9288  -10.7802   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2313   -8.8640   -1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8041   -9.5703    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0107   -8.2758    1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0809  -13.0303    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8761  -11.1569    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8178   -5.4345   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8714   -5.7639    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8228   -5.7245   -1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4290   -4.6720   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   -8.6324   -3.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -6.9338   -4.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9282   -8.1792   -3.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3190   -6.5595   -1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208   -4.5448   -5.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -2.2233   -4.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -1.3774   -6.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4765   -2.9264   -6.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7683   -1.0581   -6.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2707   -1.7341   -7.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8388   -2.3869   -4.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2873   -4.0383   -5.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053   -3.8961   -3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -4.8735   -4.8696 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 41  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 54  1  0  0  0  0
  7 55  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  2  0  0  0  0
 10 11  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  2  0  0  0  0
 12 13  2  0  0  0  0
 12 57  1  0  0  0  0
 13 14  1  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  2  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 59  1  0  0  0  0
 16 60  1  0  0  0  0
 17 18  1  0  0  0  0
 17 61  1  0  0  0  0
 17 62  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 18 63  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 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 22  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 24 25  1  0  0  0  0
 24 71  1  0  0  0  0
 24 72  1  0  0  0  0
 25 26  1  0  0  0  0
 25 73  1  0  0  0  0
 26 27  1  0  0  0  0
 26 74  1  0  0  0  0
 26 75  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 76  1  0  0  0  0
 31 32  1  0  0  0  0
 31 77  1  0  0  0  0
 32 33  2  0  0  0  0
 34 35  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  0  0  0  0
 35 81  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 82  1  0  0  0  0
 38 83  1  0  0  0  0
 38 84  1  0  0  0  0
 39 85  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 86  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 43 87  1  0  0  0  0
 44 45  1  0  0  0  0
 44 88  1  0  0  0  0
 44 89  1  0  0  0  0
 45 46  1  0  0  0  0
 45 90  1  0  0  0  0
 45 91  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 2176👍, 0💬