Molecule FYI-1005710

A

Molecule Summary:

ID: FYI-1005710
Names:
InChIKey: FJOWXGYLIWJFCH-OXQOHEQNSA-N
SMILES: CCN(CC)C(=O)[C@@H]4C=C3c1cccc2c1c(cn2C(C)=O)C[C@H]3N(C)C4

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005710 Edit

Molecule Structure InChIKey: FJOWXGYLIWJFCH-OXQOHEQNSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]4C=C3c1cccc2c1c(cn2C(C)=O)C[C@H]3N(C)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005710
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
    9.6374    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0344    1.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.4196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    3.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    3.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    4.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8394    8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0492    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    8.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2591    6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4689    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   10.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    8.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    6.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296    6.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    8.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9229    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    2.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495    2.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  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
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  6  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 11 17  1  1  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 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  8  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27  4  1  0  0  0  0
 27  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005710-3D
FYIcenter.com

 54 57  0     1  0  0  0  0  0999 V2000
   -3.3859   -1.5086    1.1082 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -1.0706   -0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2449    2.2044    0.1959 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4429    0.2174   -0.0948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841   -0.4524   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.3874    0.4851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1759   -0.0977    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267    2.0889   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.2177   -0.3056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4695    1.4747    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    1.1898   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466   -0.9343    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405   -0.2010   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -0.5986   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.8080   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7607    1.4294   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255    3.4933    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -0.6602    0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -2.3270    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -2.2071    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.9471    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8410    0.0518   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1201   -1.2353    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2969    0.5648   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    1.3112   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7729   -0.5852    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    0.0023   -2.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1139    1.3498    1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    3.0091    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255    2.3604   -1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    0.4912   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3436    2.1194    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.2174    1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -1.6151   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    2.3696   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    4.0585    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4048    4.1270    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    3.3723    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.9480    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5403   -2.7232    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4517   -4.0319    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8422   -1.3672   -0.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623   -2.2305    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3179    0.9257   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579    1.4426   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4338    1.8474   -1.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7132    1.0484   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    1.9459    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -0.4755    2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1554    0.4112    1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6100   -1.1949    1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1953   -0.4028   -2.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9097   -0.8083   -2.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4021    0.7835   -3.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 22  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 27  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1138👍, 0💬