Molecule FYI-1009073

A

Molecule Summary:

ID: FYI-1009073
Names:
InChIKey: KMNIPOPDYMOWDI-UHFFFAOYSA-N
SMILES: CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc2ncnc(Nc1cccc(C(F)(F)F)c1)c2c3

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009073 Edit

Molecule Structure InChIKey: KMNIPOPDYMOWDI-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(NC(=O)OC(C)(C)C)C(=O)Nc3ccc2ncnc(Nc1cccc(C(F)(F)F)c1)c2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1009073
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
   11.4244   11.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  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 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  1  0  0  0  0
 33 21  1  0  0  0  0
 33 17  1  0  0  0  0
 34 33  2  0  0  0  0
 34 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009073-3D
FYIcenter.com

 58 60  0  0  1  0  0  0  0  0999 V2000
    2.1744   -1.2373    0.3699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    0.1738    0.0320 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7038    0.6517    0.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -0.0173    1.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1661   -1.0263    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    0.6019    2.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9461    0.0153    2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8458    0.0749    1.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5811    0.8896    3.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091   -1.4097    2.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    0.2813   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1271    0.5656   -2.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.1324   -1.8130 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527   -0.1755   -3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3120    0.4930   -4.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677    0.3281   -5.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435   -0.5138   -5.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -0.6735   -6.9442 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458   -1.5565   -7.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   -2.2793   -6.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5427   -2.0895   -4.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394   -2.8681   -3.9072 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6284   -4.1854   -4.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818   -5.1103   -4.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789   -6.4495   -4.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4454   -6.8853   -4.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0335   -5.9794   -3.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1096   -6.4183   -2.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3592   -7.7573   -2.1782 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3038   -5.8114   -2.3970 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8052   -6.1240   -0.8547 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6095   -4.6363   -3.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198   -1.1801   -4.5961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9930   -0.9639   -3.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   -1.2835    1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -1.9887    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -1.5435   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.8652    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5764    1.5220    1.4391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9573    1.1083    0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375   -0.4862    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8404   -0.3315    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6743    1.9300    3.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5773    0.5230    3.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9596    0.9027    4.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3856   -2.1093    2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1373   -1.4227    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7800   -1.8139    3.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986   -0.6288   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.1423   -4.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4107    0.8404   -6.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720   -1.7032   -8.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -2.2840   -3.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3125   -4.8010   -5.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0217   -7.1509   -5.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356   -7.9350   -3.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0601   -3.9397   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4365   -1.4798   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  2  0  0  0  0
 15 50  1  0  0  0  0
 16 17  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 32  2  0  0  0  0
 24 25  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1166👍, 0💬