Molecule FYI-1002978

A

Molecule Summary:

ID: FYI-1002978
Names:
InChIKey: YGPYDFPSUOXIIP-UHFFFAOYSA-N
SMILES: Nc1cnc(Cl)cc1CN4CCN(Cc3cn2ccccc2n3)CC4

Received at FYIcenter.com on: 2023-05-03

Molecule ID: FYI-1002978 Edit

Molecule Structure InChIKey: YGPYDFPSUOXIIP-UHFFFAOYSA-N

Molecule Structure SMILES String: Nc1cnc(Cl)cc1CN4CCN(Cc3cn2ccccc2n3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002978
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.2497    5.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.7793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.6793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    3.7563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.6793    0.0000 C   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  5  1  0  0  0  0
  8  7  2  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  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
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 23 15  1  0  0  0  0
 24 13  1  0  0  0  0
 25 24  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002978-3D
FYIcenter.com

 46 49  0     0  0  0  0  0  0999 V2000
    5.9360   -3.5258   -0.5484 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9007    1.5213   -0.1428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    1.1555   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8052   -0.5060    0.8107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291    0.6832   -0.7487 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3338    1.8634    1.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   -1.4284    0.9741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.4209    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0079    2.6661   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.0107   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.2561   -1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.9131    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.7635   -1.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2039    0.9429    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    0.0101   -0.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8490    0.2230    1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6786    0.5722    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6925   -0.1911   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851   -1.2706   -0.9117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7410   -1.4036    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5966   -0.8375   -1.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6037   -0.1813    1.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4183   -1.9420   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5892   -2.0082    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5045   -1.7073   -0.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -0.4588    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.7036    1.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3213    3.0920    0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.4562   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7112   -0.4145   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670   -0.7853    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    1.9732   -2.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693    3.1299   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8097    2.0446    1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    2.8817    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.1927   -2.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.6512   -1.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7163    0.1665    2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -1.7322   -1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494   -1.5819    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -0.6210   -2.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0803    0.2019    2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7606    2.2414    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    2.4150    0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3353   -2.7142    0.8132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2005   -2.2088   -1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2639👍, 0💬