Molecule FYI-1006420

A

Molecule Summary:

ID: FYI-1006420
Names:
InChIKey: OWCWYOLITKWKDX-UHFFFAOYSA-N
SMILES: CCc4cc3C(=O)c1c(n(C(=O)CCCOC(=O)C(N)C(C)C)c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Received at FYIcenter.com on: 2023-12-15

Molecule ID: FYI-1006420 Edit

Molecule Structure InChIKey: OWCWYOLITKWKDX-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc4cc3C(=O)c1c(n(C(=O)CCCOC(=O)C(N)C(C)C)c2cc(C#N)ccc12)C(C)(C)c3cc4N6CCC(N5CCOCC5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1006420
FYIcenter.com

 49 54  0  0  0  0  0  0  0  0999 V2000
   13.2215   12.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521   12.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4194   11.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3562   10.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9236    8.9103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8604    7.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2297    8.1609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6236    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9930    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4256    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8583    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1278    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1215    7.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    6.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    8.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6174    9.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0500   10.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132   12.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5458   13.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090   14.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   14.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3028   15.1527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   16.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986   17.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4292   17.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   15.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   14.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8070   12.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7438   11.7403    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  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  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 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 10  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  3  0  0  0  0
 29 26  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 35  5  2  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 37  3  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
 41 40  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
 48 41  1  0  0  0  0
 49 48  1  0  0  0  0
 49 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006420-3D
FYIcenter.com

 98103  0  0  1  0  0  0  0  0999 V2000
    3.1983   -1.6680   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -0.2666   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.6230   -1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    0.0429   -2.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.8210   -3.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    0.2252   -4.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.9827   -4.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.1535   -5.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604    2.5096   -5.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    3.1583   -7.1083 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    4.5661   -7.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    5.3079   -6.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    5.1025   -8.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    6.6147   -8.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    7.4328   -7.9062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    8.8294   -8.2088 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    9.2922   -9.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    8.6017   -9.8174 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2748   10.8106   -9.3557 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5455   11.3822   -9.8640 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   11.1434  -10.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8559   12.6584  -10.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   10.5410  -11.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.1535   -7.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.1953   -9.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1796    1.0274   -9.8967 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6898    1.1052  -11.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0948    1.2093  -12.3168 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1436   -0.1844   -9.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.2420   -7.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1670    0.9255   -7.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172    3.1842   -4.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    4.1298   -4.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153    3.7820   -4.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    2.1874   -3.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    2.7306   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932    2.0297   -1.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    2.7747    0.0338 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956    4.1688   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    4.6830    1.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    4.6951    2.2591 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4066    5.7486    2.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    7.0726    1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    7.8994    2.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7175    8.1291    3.7559 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2705    6.8830    4.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    6.0035    3.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    3.2727    2.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    2.7369    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -2.1971    0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850   -1.6256    0.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -2.2695   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.2262    0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -0.3714   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6083   -1.0338   -2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    4.6348   -9.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    4.8773   -8.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967    6.9071   -8.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0844    6.8792   -9.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    7.1157   -7.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    7.3125   -6.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   11.2418   -8.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7753   10.9064  -10.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2968   11.1035   -9.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1678   10.7182   -9.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   13.1538  -10.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   13.1021   -9.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654   12.8852  -10.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477   10.9157  -12.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   10.7919  -12.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    9.4490  -11.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7720    3.1041   -9.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5027   -1.0902   -9.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151   -1.1949   -7.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133    4.6505   -4.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6558    3.5551   -3.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5005    4.8874   -3.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    4.0975   -6.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874    4.6327   -4.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    3.0310   -4.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8373    3.7936   -2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5474    4.8254   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155    4.2181   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    5.6675    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165    4.0260    1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378    4.8438    3.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    7.6452    1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5487    6.9919    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893    8.8795    2.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    7.4140    3.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5564    7.1128    5.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    6.3743    4.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    6.5159    2.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2549    5.0689    3.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645    3.2265    2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    2.5823    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    3.3396    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    1.7216    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  1 52  1  0  0  0  0
  2  3  1  0  0  0  0
  2 53  1  0  0  0  0
  2 54  1  0  0  0  0
  3  4  1  0  0  0  0
  3 37  2  0  0  0  0
  4  5  2  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 14 15  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 60  1  0  0  0  0
 15 61  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 62  1  0  0  0  0
 20 63  1  0  0  0  0
 20 64  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 65  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 23 69  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  2  0  0  0  0
 25 26  2  0  0  0  0
 25 72  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  3  0  0  0  0
 29 30  2  0  0  0  0
 29 73  1  0  0  0  0
 30 31  1  0  0  0  0
 30 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 81  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 49  1  0  0  0  0
 39 40  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 40 41  1  0  0  0  0
 40 84  1  0  0  0  0
 40 85  1  0  0  0  0
 41 42  1  0  0  0  0
 41 48  1  0  0  0  0
 41 86  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 87  1  0  0  0  0
 43 88  1  0  0  0  0
 44 45  1  0  0  0  0
 44 89  1  0  0  0  0
 44 90  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 91  1  0  0  0  0
 46 92  1  0  0  0  0
 47 93  1  0  0  0  0
 47 94  1  0  0  0  0
 48 49  1  0  0  0  0
 48 95  1  0  0  0  0
 48 96  1  0  0  0  0
 49 97  1  0  0  0  0
 49 98  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 1421👍, 0💬