Molecule FYI-1004620

A

Molecule Summary:

ID: FYI-1004620
Names:
InChIKey: IBNZSOCMIDDJBO-UHFFFAOYSA-N
SMILES: Cc3cc(C2=NC(C(=O)Nc1cccc(N)c1)C=CN2)no3

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

Molecule ID: FYI-1004620 Edit

Molecule Structure InChIKey: IBNZSOCMIDDJBO-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3cc(C2=NC(C(=O)Nc1cccc(N)c1)C=CN2)no3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004620
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.9642    9.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 N   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
    2.4249    2.8000    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
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    7.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    8.4543    0.0000 O   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  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 12  1  0  0  0  0
 14 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 10  1  0  0  0  0
 17  8  2  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20  5  1  0  0  0  0
 21  4  2  0  0  0  0
 22 21  1  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004620-3D
FYIcenter.com

 37 39  0  0  1  0  0  0  0  0999 V2000
    1.8343    0.6959    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.0982   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2368   -0.8946    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.8814   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.6856   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437   -2.3809    0.9783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -3.2171    1.0565 C   0  0  3  0  0  0  0  0  0  0  0  0
   -4.8822   -2.7474    2.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0337   -3.1662    2.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2557   -1.9085    3.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -1.3237    4.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -1.2791    4.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7634   -0.6604    5.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207   -0.1127    6.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -0.2164    6.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6990    0.3957    7.3918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0075   -0.7507    5.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -3.2572   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5654   -2.4474   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4864   -1.6259   -1.1574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988    0.0045   -1.2947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    0.6273   -1.1131 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    0.0565    1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6645    1.6665    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4787    0.8446   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -1.5182    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606   -4.2391    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -1.7612    2.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9219   -1.6842    3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8422   -0.6024    5.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.3834    7.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1333    0.4849    8.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838   -0.0411    7.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315   -0.7436    5.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731   -3.9359   -0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1616   -2.4067   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -1.0218   -1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  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 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
$$$$

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2023-09-23, 2195👍, 0💬