Molecule FYI-1006322

A

Molecule Summary:

ID: FYI-1006322
Names:
InChIKey: HVXOHQAYPDOUFI-UHFFFAOYSA-N
SMILES: O=c2[nH]c1ccccc1c2=Nc3ccc(N(=O)=O)cc3

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006322 Edit

Molecule Structure InChIKey: HVXOHQAYPDOUFI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=c2[nH]c1ccccc1c2=Nc3ccc(N(=O)=O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006322
FYIcenter.com

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.3805    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903    1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4903    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8598    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3556    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    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  1  0  0  0  0
  5  4  2  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
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  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
 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 20 19  2  0  0  0  0
 20 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006322-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
    2.7730    2.9823   -0.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496   -0.1728    0.5177 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.9206   -1.4902   -1.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4242    1.5637    0.3436 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8762    0.9300   -0.4717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -0.5996   -0.2228 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0305   -0.2899    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    0.9736    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4446   -0.2485   -0.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    1.0216    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7955    1.7754   -0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956   -1.5173    0.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1877   -1.5256   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9101    1.4763    1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    0.0288   -0.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -2.6455    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -2.6403    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4292   -0.0530   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1899    0.9394    0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -0.5083   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    2.5461    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624   -1.5426    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2339   -1.5319   -0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7351    2.2486    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -0.3206   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825   -3.5934    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -3.5944    0.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    1.3185    1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.2739   -1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
$$$$

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2023-12-17, 382👍, 0💬