Molecule FYI-1003502

A

Molecule Summary:

ID: FYI-1003502
Names:
InChIKey: KLRRNRDXMBVCEK-UHFFFAOYSA-N
SMILES: Nc3nc2cc(C(=O)C1=CC=C(F)CC1)ccc2[nH]3

Received at FYIcenter.com on: 2023-06-23

Molecule ID: FYI-1003502 Edit

Molecule Structure InChIKey: KLRRNRDXMBVCEK-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc3nc2cc(C(=O)C1=CC=C(F)CC1)ccc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003502
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   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
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    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
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8186    3.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8187    1.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  2  0  0  0  0
  5 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003502-3D
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   -3.2376   -0.0028    0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.0681    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613    1.1440   -0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1378    0.6966    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3407    1.4197    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    0.7085    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254    1.4806    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    2.5817    0.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504    0.9105   -0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.0239   -1.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1560   -0.5732   -2.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3826   -0.1836   -1.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4426   -0.7961   -2.3242 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6321    0.8896   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3759    1.4367   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434   -0.6947    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3552   -1.4304    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.6930    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -1.0664    0.0296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7497    0.8642   -0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7642   -0.8442   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    2.5042    0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327   -0.3090   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0266   -1.3643   -2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1522    1.7162   -1.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3266    0.5024    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3884    2.5314   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4578    1.2163    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.2432    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -2.5142    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978   -2.0082    0.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2023-07-05, 459👍, 0💬