Molecule FYI-1002325

A

Molecule Summary:

ID: FYI-1002325
Names:
InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N
SMILES: N/C(=N\\C(=O)c1nc(Cl)c(N)nc1N)Nc2ccccc2

Received at FYIcenter.com on: 2023-02-27

Molecule ID: FYI-1002325 Edit

Molecule Structure InChIKey: NIOHELZQFBGCEO-UHFFFAOYSA-N

Molecule Structure SMILES String: N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)Nc2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002325
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9 20  1  0  0  0  0
  9 10  2  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002325-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
    2.0243    3.2841    0.6086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -2.6378    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -1.5167   -0.2928 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    0.7491    0.4895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -1.0595    0.3161 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    0.0561   -0.4656 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4462   -2.2273   -0.4907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017   -3.2308   -0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232    2.3442   -0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3100   -0.2512   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.5046    0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640   -0.1564    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    0.9050   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1484   -0.8691   -0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -1.8847   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -1.5112    0.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    1.0949    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767    2.1564   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5308    2.2513   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.3340   -0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109    1.6743    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3578   -2.2761   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.0496    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212    0.8741   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288    1.1689    0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    3.0567   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0066    3.2254    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949   -2.9383    0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -2.4296   -0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3002   -3.6848   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760   -3.8110   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    3.1959    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6324    2.0534   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  2  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-04-04, 2615👍, 0💬