Molecule FYI-1003326

A

Molecule Summary:

ID: FYI-1003326
Names:
InChIKey: KMIWGEVDFGAVPU-UHFFFAOYSA-N
SMILES: Cc2ncc(c1ccc(O)c(C#N)c1)cc2c3ccc(O)c(C#N)c3

Received at FYIcenter.com on: 2023-06-01

Molecule ID: FYI-1003326 Edit

Molecule Structure InChIKey: KMIWGEVDFGAVPU-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2ncc(c1ccc(O)c(C#N)c1)cc2c3ccc(O)c(C#N)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003326
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0622   13.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   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
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    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
    3.6373    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  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 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  3  0  0  0  0
 20 17  2  0  0  0  0
 20 12  1  0  0  0  0
 21 11  2  0  0  0  0
 21  6  1  0  0  0  0
 22  5  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24  3  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003326-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.4490    0.0304   -0.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9519   -0.0701   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.1459   -0.0119 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0043    1.1904   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8371    0.0798   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.2127   -0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369    1.2869   -0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246    1.4632   -0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1191    0.5542    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4705    0.7371    0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -0.5416    0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394   -1.4957    1.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9344   -2.2929    1.9548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -0.7065    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1760   -1.1594   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370   -1.2842    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.6457    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -3.7395   -0.6191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -5.0400   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197   -5.2720    0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -6.5360    0.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -4.2167    0.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7487   -4.4091    1.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7246   -4.4951    2.2757 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9935   -2.9290    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557    1.0646   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.5877   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9036   -0.2392    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029    2.2010    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3470    2.0131   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7596    2.3143   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7028    1.5959   -0.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -1.5569    1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -2.0648   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6317   -3.5998   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -5.8512   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -7.1740   -0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686   -2.1514    1.4036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  3  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  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 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  3  0  0  0  0
 25 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 2336👍, 0💬