Molecule FYI-1002364

A

Molecule Summary:

ID: FYI-1002364
Names:
InChIKey: MJSFXXKCFNIZGB-UHFFFAOYSA-N
SMILES: COC(=O)C3CN(c2nc(C)cc(Nc1cc(C)[nH]n1)n2)CCN3C(=O)OC(C)(C)C

Received at FYIcenter.com on: 2023-03-08

Molecule ID: FYI-1002364 Edit

Molecule Structure InChIKey: MJSFXXKCFNIZGB-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C3CN(c2nc(C)cc(Nc1cc(C)[nH]n1)n2)CCN3C(=O)OC(C)(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002364
FYIcenter.com

 31 33  0  0  0  0  0  0  0  0999 V2000
   12.4348    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0099    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0099    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0099    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0099    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2224    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9224    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4348    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    5.4124    0.0000 N   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  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  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  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18  7  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 25  2  0  0  0  0
 31 23  2  0  0  0  0
 31 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002364-3D
FYIcenter.com

 60 62  0  0  1  0  0  0  0  0999 V2000
    1.1304    2.4547    1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    2.2053    1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    0.9527    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615    0.0752    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    0.8145    1.0279 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0206    0.4098   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834    0.4180   -0.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474    0.9384   -1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    1.4982   -2.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4150    2.0340   -3.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    2.6790   -4.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7890    2.0168   -3.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    1.4232   -2.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7569    1.3352   -2.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4599    0.4191   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0616   -0.9299   -1.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0589   -1.5345   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2170   -2.9194    0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782   -0.5466   -0.2019 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6664    0.6299   -0.7845 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5788    0.9059   -1.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691   -0.4715    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838   -0.0998    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0063   -0.0652    2.0746 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3250   -0.6947    3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9311   -1.2995    3.9710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604   -0.6331    3.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -1.3707    3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.8080    5.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -1.2623    3.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5049   -2.8596    3.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    3.4716    1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454    1.7540    1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512    2.3822    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247    1.8185    1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    1.0864   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   -0.6043   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593    2.6213   -4.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.1934   -5.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0337    3.7360   -4.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3929    2.4239   -4.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1910    2.2449   -2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1644   -1.3980   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3692   -3.5416   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711   -2.9401    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.3751   -0.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8427   -0.6066    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.4227    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8080   -1.5088    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    0.9069    2.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644   -0.7893    2.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    0.2508    5.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4145   -0.8750    5.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917   -1.3716    6.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2892   -0.2306    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -1.8327    4.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -1.6672    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259   -3.0301    4.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -3.2637    2.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -3.4333    4.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  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
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-04, 571👍, 0💬