Molecule FYI-1007496

A

Molecule Summary:

ID: FYI-1007496
Names:
InChIKey: CDMIQQZAKPSUEV-DLHFFLQJSA-N
SMILES: CCc3ccc(/N=N/c2ccc(OC(=O)/C=C/c1ccc(OC)c(OC)c1)cc2)cc3

Received at FYIcenter.com on: 2024-02-26

Molecule ID: FYI-1007496 Edit

Molecule Structure InChIKey: CDMIQQZAKPSUEV-DLHFFLQJSA-N

Molecule Structure SMILES String: CCc3ccc(/N=N/c2ccc(OC(=O)/C=C/c1ccc(OC)c(OC)c1)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007496
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7615   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  5  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  9  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  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
 30  2  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007496-3D
FYIcenter.com

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.3331   -0.5688   -0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.0236    0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.3982   -0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9788    2.4707   -0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    3.7465   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531    3.9888   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    5.2274   -1.6139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5705    6.2123   -1.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    7.3980   -1.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    7.4046   -3.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    8.5965   -3.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    9.8125   -3.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733   11.0530   -3.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6519   11.2434   -5.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   10.4756   -5.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2215   12.5541   -5.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933   12.8844   -6.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7628   14.0971   -7.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2306   14.0161   -8.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815   15.1313   -9.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8641   16.3651   -8.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   17.4712   -9.3578 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   17.3421  -10.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3378   16.4719   -7.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3170   17.5997   -6.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1471   18.8402   -7.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102   15.3373   -6.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1232    9.8359   -1.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    8.6310   -1.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.9117   -1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2175    1.6332   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -1.5789   -0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -0.6330   -1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    0.0284   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2811   -0.6669    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801    0.0807    1.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306    2.3253   -0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    4.5510   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4794    6.4688   -3.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610    8.5444   -4.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705   13.1707   -4.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   12.1908   -7.6108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   13.0730   -9.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   14.9939  -10.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5643   18.2903  -10.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3167   17.1626  -11.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8361   16.5613  -10.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838   19.5696   -6.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4006   18.7765   -8.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1047   19.2152   -7.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   15.4529   -5.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   10.7802   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750    8.6531   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892    3.0668   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9409    0.8218   -0.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 31  2  0  0  0  0
  4  5  2  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-07, 183👍, 0💬