Molecule FYI-1002552

A

Molecule Summary:

ID: FYI-1002552
Names:
InChIKey: GKJHUGJNIZCQRE-UHFFFAOYSA-N
SMILES: O=C(Nc1cccnc1Oc2ncnc3cc(Cl)ccc23)c4ccc(F)cc4

Received at FYIcenter.com on: 2023-04-10

Molecule ID: FYI-1002552 Edit

Molecule Structure InChIKey: GKJHUGJNIZCQRE-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Nc1cccnc1Oc2ncnc3cc(Cl)ccc23)c4ccc(F)cc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002552
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   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    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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  2  0  0  0  0
 14 13  1  0  0  0  0
 14  9  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
 17  8  1  0  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002552-3D
FYIcenter.com

 40 43  0     0  0  0  0  0  0999 V2000
    6.5794   -2.9617   -1.3706 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8865   -3.9173    0.2678 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.4728   -0.3721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254    2.0601   -0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    0.9386   -0.2313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.2772    2.1152 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8823    0.7110    1.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    2.7384   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.5503   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -0.7702    0.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489    0.2026    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9666    1.9861   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.7668   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655   -1.0709   -1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1597   -1.5195    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.2916   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2906    1.0076   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -1.8161   -1.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    3.3049   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2137   -2.0406   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2721   -0.4184   -0.5167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -1.3624    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    4.3406   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9447    0.4369    2.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601    4.0074   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9206   -1.6487   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -2.5929    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2635   -2.7361    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537   -0.9037   -2.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9862   -1.7016    1.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501    0.0208   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -2.2138   -2.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4426    3.6097   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7961    0.4173   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -1.2882    0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    5.3765   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    0.8316    3.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    4.7783   -0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9367   -1.7610   -0.7771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -3.4375    1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  2  0  0  0  0
  7 11  2  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 26  1  0  0  0  0
 21 34  1  0  0  0  0
 22 27  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 28  2  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1470👍, 0💬