Molecule FYI-1002504

A

Molecule Summary:

ID: FYI-1002504
Names:
InChIKey: XGJHFMDABHRCEO-UHFFFAOYSA-N
SMILES: CCc3nc(c1ccc(F)cc1)c(c2ccnc(N(C(C)=O)C(C)=O)c2)s3

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002504 Edit

Molecule Structure InChIKey: XGJHFMDABHRCEO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCc3nc(c1ccc(F)cc1)c(c2ccnc(N(C(C)=O)C(C)=O)c2)s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002504
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3851    6.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    7.7429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1198    6.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    5.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7165    7.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7569    6.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3556    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6560    0.0000 C   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
  7  8  1  0  0  0  0
  8  9  2  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  7  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  8 17  1  0  0  0  0
  6 16  1  0  0  0  0
 11 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002504-3D
FYIcenter.com

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.4039    0.3587   -1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -0.1460   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -1.5347   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863   -2.6227   -0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238   -3.7464   -0.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -5.0584   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -5.1886    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -6.4359    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3167   -7.5708    0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7904   -8.7765    0.6211 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6585   -7.4713    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -6.2110   -0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -3.5056   -1.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346   -4.4125   -2.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -5.6136   -2.9267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -6.5555   -3.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2330   -6.3537   -3.6522 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7865   -5.1428   -3.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2036   -4.9866   -3.6851 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934   -5.9229   -4.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822   -6.5570   -5.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9792   -6.2771   -4.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9626   -4.0044   -3.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4624   -3.8372   -3.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911   -3.2273   -2.1755 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9825   -4.1540   -2.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993   -1.7945   -1.7361 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1213    1.3743   -0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5209   -0.2836   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.3730   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -0.1456    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    0.5346   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -4.2930    0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -6.5369    0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2705   -8.3650   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -6.1623   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0399   -5.8767   -2.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374   -7.5345   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549   -6.2056   -5.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9705   -7.6431   -5.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4805   -6.3377   -6.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8682   -4.2676   -4.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0203   -4.2283   -2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -2.7643   -3.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3795   -3.1738   -2.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
$$$$

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2023-04-26, 782👍, 0💬