Molecule FYI-1003960

A

Molecule Summary:

ID: FYI-1003960
Names:
InChIKey: KFXNRUBNQZJDIE-UHFFFAOYSA-N
SMILES: CCc5nc(C(N)=O)c(Nc4ccc(N2CCC(N1CCN(C)CC1)CC2Cn3c(=O)ccc3=O)c(OC)c4)nc5NC6CCOCC6

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

Molecule ID: FYI-1003960 Edit

Molecule Structure InChIKey: KFXNRUBNQZJDIE-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc5nc(C(N)=O)c(Nc4ccc(N2CCC(N1CCN(C)CC1)CC2Cn3c(=O)ccc3=O)c(OC)c4)nc5NC6CCOCC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1003960
FYIcenter.com

 48 53  0  0  0  0  0  0  0  0999 V2000
    3.4282    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    5.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    8.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   18.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0654   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7027    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903   11.9000    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  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  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 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  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
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 33 27  1  0  0  0  0
 34 26  1  0  0  0  0
 35 34  1  0  0  0  0
 35 23  1  0  0  0  0
 36 22  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 36  2  0  0  0  0
 39 19  1  0  0  0  0
 40 17  1  0  0  0  0
 41 40  2  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
 48 47  1  0  0  0  0
 48 43  1  0  0  0  0
  1 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003960-3D
FYIcenter.com

 95100  0  0  1  0  0  0  0  0999 V2000
   -1.9561   -2.9553   -2.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -4.1680   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -4.2600   -2.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -4.9470   -1.6532 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -4.9297   -1.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -5.6708   -0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -6.4887    0.3274 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5066   -5.5549    0.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -4.2845   -2.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738   -4.3482   -2.2369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -4.7347   -3.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4081   -4.3154   -3.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   -4.6619   -4.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -5.4664   -5.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -5.8696   -6.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7149   -7.1989   -6.9058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1007   -7.7870   -7.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9235   -6.9501   -8.1394 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4283   -7.1173   -9.5328 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5788   -8.5139  -10.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0347   -8.9515  -10.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7190   -8.0802  -11.2985 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474   -8.4004  -11.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5157   -6.6536  -10.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0758   -6.2633  -10.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9836   -5.5158   -7.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6534   -4.8722   -7.0602 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8763   -4.1743   -8.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6272   -3.1027   -8.8865 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5587   -2.8400  -10.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9315   -3.4083  -11.0859 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115   -1.6715  -10.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8478   -1.2243   -9.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2894   -2.0960   -8.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4332   -1.8705   -7.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313   -5.8822   -5.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115   -6.6914   -6.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7133   -6.8376   -6.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597   -5.4960   -4.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2756   -3.6406   -3.4425 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427   -3.6025   -3.6369 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -2.8470   -4.6863 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2977   -1.9236   -5.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610   -0.6445   -5.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8252    0.1834   -6.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148   -0.6429   -7.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -1.5499   -7.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526   -2.5622   -6.7738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -3.0373   -1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -2.0308   -2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -2.8599   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7655   -4.1591   -3.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8515   -5.0733   -2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -6.5067   -0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -6.9857    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5341   -4.2867   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7801   -3.7136   -2.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205   -4.3348   -4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1376   -7.1564   -7.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2111   -7.8879   -6.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9990   -8.8315   -7.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409   -7.8228   -6.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9553   -7.3212   -8.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927   -8.6052  -10.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1231   -9.2454   -9.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034   -9.9675  -10.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5996   -9.0113   -9.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074   -9.4765  -11.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6739   -8.0989  -10.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6216   -7.8993  -12.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7606   -6.0776  -11.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056   -6.3282  -10.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4389   -6.2974  -11.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706   -5.2141  -10.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5430   -4.8365   -8.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6123   -5.5980   -6.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9511   -4.0926   -6.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -3.7016   -7.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5457   -4.9013   -8.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6015   -1.2826  -11.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4907   -0.3865   -9.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5734   -7.5452   -7.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732   -5.8799   -6.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -7.2649   -5.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -5.8250   -4.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -3.3501   -5.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -1.6386   -4.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.0286   -4.7238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5994   -0.9161   -5.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635    0.7310   -6.7009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    0.9259   -7.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342   -0.9884   -7.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042   -2.0673   -8.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667   -3.1481   -6.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -3.2718   -7.1271 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 27  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 26  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 73  1  0  0  0  0
 25 74  1  0  0  0  0
 26 27  1  0  0  0  0
 26 75  1  0  0  0  0
 26 76  1  0  0  0  0
 27 28  1  0  0  0  0
 27 77  1  0  0  0  0
 28 29  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 80  1  0  0  0  0
 33 34  1  0  0  0  0
 33 81  1  0  0  0  0
 34 35  2  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

2023-09-05, 488👍, 0💬