Molecule FYI-1004615

A

Molecule Summary:

ID: FYI-1004615
Names:
InChIKey: XBEPPGIOJNPQHL-UHFFFAOYSA-N
SMILES: O=C(NC2C=C(C(=O)N1CCCC1)C(O)CC2)c6cc5c(c4cnc3[nH]ccc3c4)cccc5s6

Received at FYIcenter.com on: 2023-09-14

Molecule ID: FYI-1004615 Edit

Molecule Structure InChIKey: XBEPPGIOJNPQHL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(NC2C=C(C(=O)N1CCCC1)C(O)CC2)c6cc5c(c4cnc3[nH]ccc3c4)cccc5s6

Download SDF Download SVG Structure in 2D SDF:

FYI-1004615
FYIcenter.com

 35 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4071    6.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745    7.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6745    9.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    9.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745    7.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745    7.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1114    6.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3903    7.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2440    8.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8745    9.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1745   10.2336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7745   10.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9745   10.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745   10.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745    9.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5745    7.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1419    6.4772    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2543    0.0000 O   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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  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 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 10  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25  8  1  0  0  0  0
 26  7  2  0  0  0  0
 27  5  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 30  1  0  0  0  0
 35 29  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004615-3D
FYIcenter.com

 61 66  0  0  1  0  0  0  0  0999 V2000
    0.9813    0.0339   -0.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1799   -0.0535   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176    0.9112    0.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.0843    1.1614 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.7930    2.4158    2.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    3.6583    2.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    3.8718    4.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    4.7967    4.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8237    3.0557    5.3384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    1.9391    5.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    1.8785    6.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    2.2888    7.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    3.2349    6.7392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524    4.8753    2.0732 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7383    5.7229    2.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    4.6236    0.5907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    3.1944    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0166   -1.1603   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -2.2254   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975   -3.1300   -1.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7406   -4.2798   -2.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5522   -4.6975   -3.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603   -6.0481   -3.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -6.5563   -4.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -5.6000   -4.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -5.8279   -5.2522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -4.6358   -5.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873   -3.6249   -4.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4765   -4.2300   -4.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -3.7723   -3.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532   -5.0061   -2.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0757   -4.6370   -1.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -3.5040   -1.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -2.7561   -0.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6504   -1.3069   -0.0473 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.8411    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055    1.7982    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644    1.5614    3.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080    1.0355    5.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2014    2.0569    4.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    0.8852    6.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    2.6033    6.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    1.4053    7.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8322    2.7605    8.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279    2.9624    6.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421    4.2814    7.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    5.4600    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    5.1725    2.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2491    4.9850   -0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607    5.2581    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8144    2.9564   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    3.1792   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -2.3165   -1.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -6.8298   -3.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1839   -6.7479   -5.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -4.6101   -5.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -2.5677   -5.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8073   -2.7018   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372   -5.8833   -3.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9862   -5.2281   -1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9298   -3.2017   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  2  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  2  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 34  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-23, 2630👍, 0💬