Molecule FYI-1003918

A

Molecule Summary:

ID: FYI-1003918
Names:
InChIKey: DGEAYQLKWYUXNO-UHFFFAOYSA-N
SMILES: CCc4nc(C(N)=O)c(Nc3ccc(N2CCC(N1CCN(C)C(NC(=O)C(C)Br)C1)CC2)c(OC)c3)nc4NC5CCOCC5

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

Molecule ID: FYI-1003918 Edit

Molecule Structure InChIKey: DGEAYQLKWYUXNO-UHFFFAOYSA-N

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

Download SDF Download SVG Structure in 2D SDF:

FYI-1003918
FYIcenter.com

 46 50  0  0  0  0  0  0  0  0999 V2000
    2.4249   18.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   16.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   16.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   16.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   18.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003918-3D
FYIcenter.com

 94 98  0  0  1  0  0  0  0  0999 V2000
    3.5102   -1.1046   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3929   -0.2386    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3962    1.1837   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2463    1.3995   -1.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199    2.6080   -2.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0629    2.8835   -3.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0548    1.9628   -3.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    3.8928   -3.8615 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    3.5887   -1.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    4.6924   -2.4523 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    5.9912   -2.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    6.5582   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    7.9051   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    8.7138   -1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967   10.0084   -1.3890 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   10.1887   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8552   11.3335   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5297   12.6643   -0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3067   13.3547    0.5665 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.7650   13.2293    1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   13.9988    2.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   15.4559    1.9752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363   16.0882    2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0705   15.6514    0.6056 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3161   17.0672    0.4398 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148   17.6488   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9704   16.9790   -1.8022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   19.1369   -0.8709 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2994   19.6748   -2.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2518   20.0561    0.3281 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3801   14.8264    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874   12.4291   -1.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334   11.1387   -1.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688    8.1269   -2.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1517    8.9116   -3.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    8.2131   -5.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    6.7817   -3.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    3.3857   -0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281    2.1828    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7367    1.9264    1.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582    3.0182    1.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    2.4429    3.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    3.1705    4.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5408    3.2954    3.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    4.1615    2.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416    3.5681    1.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.1044   -0.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9544   -1.2195   -1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.6676   -0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -0.6280    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765   -0.3049    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.1789   -2.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7664    2.1522   -4.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6561    4.7740   -3.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    5.9743   -0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    8.3192    0.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392   10.3881    0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016    9.2926    0.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2948   11.4010    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1039   11.0970   -0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027   13.3234   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5251   13.6133    2.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   12.1798    2.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1643   13.8312    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   13.5798    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   15.8034    3.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   15.8125    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482   17.1797    2.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3002   15.3533   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047   17.6034    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045   19.3468   -0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2866   19.4723   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   19.1932   -2.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   20.7560   -2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   15.2310    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008   15.0177   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   13.2847   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6898   12.3763   -2.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   11.2454   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   10.9898   -2.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    8.9492   -5.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    7.5990   -4.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    7.6036   -5.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704    6.2960   -4.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    1.1438    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661    3.8418    2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    2.4398    4.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4023    1.3929    3.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8835    4.1606    4.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2534    2.5957    4.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    5.1455    2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1595    4.3032    1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1635    4.3481    0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    2.7736    0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2  3  1  0  0  0  0
  2 50  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  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 52  1  0  0  0  0
  7 53  1  0  0  0  0
  9 10  1  0  0  0  0
  9 38  2  0  0  0  0
 10 11  1  0  0  0  0
 10 54  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  2  0  0  0  0
 12 13  2  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 18 61  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 24 69  1  0  0  0  0
 25 26  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 32 33  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  0  0  0  0
 33 80  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 37 84  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 44  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 91  1  0  0  0  0
 45 92  1  0  0  0  0
 46 93  1  0  0  0  0
 46 94  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1804👍, 0💬