Molecule FYI-1003896

A

Molecule Summary:

ID: FYI-1003896
Names:
InChIKey: FBJJMCHLCPHZNU-UHFFFAOYSA-N
SMILES: C#CC(=O)OC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

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

Molecule ID: FYI-1003896 Edit

Molecule Structure InChIKey: FBJJMCHLCPHZNU-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CC(=O)OC5CN(C4CCN(c3ccc(Nc2nc(NC1CCOCC1)c(CC)nc2C(N)=O)cc3OC)CC4)CCN5C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003896
FYIcenter.com

 45 49  0  0  0  0  0  0  0  0999 V2000
   10.9119   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   18.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    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  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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003896-3D
FYIcenter.com

 89 93  0  0  1  0  0  0  0  0999 V2000
   10.8704    1.5236   -2.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3156    1.3324   -1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5972    1.0904   -0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1779    0.9396    0.8417 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2699    0.9860   -0.4609 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5087    0.6044    0.6845 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7063   -0.9147    0.9477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827   -1.2727    2.2298 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.7130   -2.4563    2.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613   -3.8604    2.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5891   -5.1725    3.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1112   -5.0916    4.5345 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -6.2204    5.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1624   -6.0145    6.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3159   -7.0022    7.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5793   -8.3014    7.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6633   -9.3156    8.3711 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311   -9.1916    9.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373   -8.2024    9.9561 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5726   -8.1055   11.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6261   -7.2107   11.4174 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4163   -6.7299   10.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -7.8782    9.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3376   -7.3665    8.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319   -6.3564    9.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3624   -5.2114    9.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3064   -5.5723   10.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1379   -8.9715   12.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7845   -8.8787   13.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214   -9.9240   14.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2056   -9.9468   11.9979 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7284  -10.0605   10.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7175  -11.1572   10.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376  -11.9163   11.6046 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905  -11.4206    9.4201 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -8.5715    6.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -7.5627    5.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823   -7.8843    3.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5482   -9.2508    3.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8653   -3.8393    5.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5046   -2.6635    4.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6417   -1.0777    2.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    0.4044    1.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    0.9673    0.5353 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289    0.5305   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3803    1.6912   -3.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8851    1.1713    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7734   -1.1497    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877   -1.5189    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7485   -2.0486    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160   -3.9415    1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7680   -3.8927    1.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878   -5.9690    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329   -5.4624    3.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461   -5.0503    7.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2066   -6.7213    8.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8824  -10.2325    8.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823   -6.5011   12.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -6.3396    9.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   -8.6045    9.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7578   -8.4244   10.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8964   -6.9766    7.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0077   -8.1866    8.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9162   -4.7714    8.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0485   -4.4692   10.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6895   -4.6938   10.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8083   -5.8517   11.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5751   -7.8845   13.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744   -8.9679   13.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2407   -9.8639   14.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8148   -9.7672   15.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5634  -10.9358   14.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8898  -11.7320   12.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703  -12.6790   11.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8896   -9.5970    5.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4739   -9.3144    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6008   -9.6100    3.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757   -9.9055    3.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7900   -3.5848    5.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671   -3.8887    6.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -3.0714    4.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5814   -2.8012    4.2579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -1.2723    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2304   -1.7586    1.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5010    1.0627    2.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357    0.4995    1.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5114    0.9162   -0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4967   -0.5577   -0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1043    0.9369   -1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1 46  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 44  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 48  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 41  1  0  0  0  0
  9 50  1  0  0  0  0
 10 11  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 53  1  0  0  0  0
 11 54  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  2  0  0  0  0
 14 15  2  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  2  0  0  0  0
 17 18  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
 40 41  1  0  0  0  0
 40 79  1  0  0  0  0
 40 80  1  0  0  0  0
 41 81  1  0  0  0  0
 41 82  1  0  0  0  0
 42 43  1  0  0  0  0
 42 83  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
 45 87  1  0  0  0  0
 45 88  1  0  0  0  0
 45 89  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1125👍, 0💬