Molecule FYI-1005161

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A

Molecule Summary:

ID: FYI-1005161
Names:
InChIKey: AJPFWIXONSSQQY-UHFFFAOYSA-N
SMILES: COc3ccc(c2cnc(c1cccnc1C#N)nn2)cc3

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005161 Edit

Molecule Structure InChIKey: AJPFWIXONSSQQY-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(c2cnc(c1cccnc1C#N)nn2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005161
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2540    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2540    4.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    5.4384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    4.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    3.3384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    2.6384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2401    2.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    5.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7090    6.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    6.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    5.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    4.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5799    1.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5938    2.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0498    7.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7301    2.1295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 14  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005161-3D
FYIcenter.com

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2277   -0.4809    0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -0.0319   -0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247   -0.9785   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7336   -2.3392   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963   -3.2052   -1.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5653   -2.7376   -2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153   -3.6616   -3.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158   -3.3043   -4.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5285   -4.1807   -5.2149 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497   -5.4568   -4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882   -6.4647   -5.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6093   -7.7899   -5.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0532   -8.7382   -6.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9854   -8.3481   -7.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014   -7.1053   -7.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0512   -6.1875   -6.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7029   -4.9068   -6.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2474   -3.8816   -6.9201 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9908   -5.8703   -3.6457 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -4.9600   -2.8311 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8534   -1.3630   -2.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0925   -0.4968   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    0.3829    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212   -1.2129    1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -0.8876    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156   -2.7667   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -4.2629   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -2.2834   -4.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618   -8.0872   -4.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6686   -9.7525   -6.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   -9.0420   -8.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -0.9363   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.5630   -1.4603 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  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  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
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 450👍, 0💬