Molecule FYI-1007786

A

Molecule Summary:

ID: FYI-1007786
Names:
InChIKey: IDXKAMWZQBVITH-UHFFFAOYSA-N
SMILES: CCOC(=O)c3ccc(Nc1cc2c(cc1C)C(C)=CCC2(C)C)cc3

Received at FYIcenter.com on: 2024-03-16

Molecule ID: FYI-1007786 Edit

Molecule Structure InChIKey: IDXKAMWZQBVITH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c3ccc(Nc1cc2c(cc1C)C(C)=CCC2(C)C)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007786
FYIcenter.com

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.6032   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   11.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3908   12.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   13.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   12.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   13.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5659   12.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659   11.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9659    7.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    9.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783   10.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    8.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4676    7.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2201    6.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    5.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5683    4.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6416    6.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    2.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3482    0.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007786-3D
FYIcenter.com

 53 55  0     0  0  0  0  0  0999 V2000
   -5.3822    1.0788   -0.5653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1873   -0.4713    0.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -2.0361    0.2491 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8997    2.0028    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.5521    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9904    2.6790   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -0.1804   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.9837    2.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    2.8753    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    0.4652   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1766    1.8048   -0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526   -0.0956    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5677   -1.5250   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2734   -1.4275    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1408   -0.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3119   -0.3700   -0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688   -3.5705   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -1.5291    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -2.1315    1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.4249   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769   -1.6294    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.0771   -0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -0.5251    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2575   -0.0019    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6762    1.6858   -0.6471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6127    2.8546   -1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806    2.9751   -1.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3296    3.6029    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256    2.9990    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    1.5350    2.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2604    1.4054    2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2004    2.8254   -0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    2.5722    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    3.9265    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275    2.3032   -0.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369    0.4396    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3793   -2.1070   -1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.2324   -0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4392   -1.1381   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2398   -0.8549   -1.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0672   -3.0246    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -4.2031   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3117   -3.6904   -1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -3.9432   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -2.9921    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    0.0500   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3233   -2.1134    1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304    0.9352   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9767    2.0366    0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4016    0.9481   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5872    3.3430   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946    2.5206   -2.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8765    3.5913   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  2  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 143👍, 0💬