Molecule FYI-1013198

A

Molecule Summary:

ID: FYI-1013198
Names:
InChIKey: HOOSGZJRQIVJSZ-GTPZEUEISA-N
SMILES: C[N+]14CCC(CC1)[C@@H](OC(=O)C(O)(c2ccccc2)c3ccccc3)C4

Received at FYIcenter.com on: 2024-11-22

Molecule ID: FYI-1013198 Edit

Molecule Structure InChIKey: HOOSGZJRQIVJSZ-GTPZEUEISA-N

Molecule Structure SMILES String: C[N+]14CCC(CC1)[C@@H](OC(=O)C(O)(c2ccccc2)c3ccccc3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013198
FYIcenter.com

 26 29  0  0  1  0  0  0  0  0999 V2000
   11.0984    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004    2.0177    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5847    2.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6519    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3143    0.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3940    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6370    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0197    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8498    4.0528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0129    2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    5.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    4.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2628    3.9063    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  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
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  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
 25 20  1  0  0  0  0
 26  8  1  0  0  0  0
 26  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013198-3D
FYIcenter.com

 52 55  0     1  0  0  0  0  0999 V2000
    0.9167   -0.3673    1.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -2.0741   -0.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -0.1480    2.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -0.6027   -1.0431 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3006   -0.2466    1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3934   -1.2990   -0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1513   -1.0607    0.8656 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5945    0.8988   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.1986   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.1038    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -1.0158    1.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -0.8134   -2.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932   -0.9902    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400   -0.1255    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.7310    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464    1.3127    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383   -0.8259   -1.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7885    2.3369    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7000   -1.1574    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    1.5267   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0038   -1.3778   -1.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6119    3.6479    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653   -1.7095    0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.8379   -1.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0171   -1.8196   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980    3.8984   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248   -0.0763    2.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -2.3666   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -0.9011   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   -2.0211    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    1.2882   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5119    1.3780   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7836   -0.6796   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9516   -2.2587   -0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2591    1.6754    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    1.7180    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5598   -1.9962    1.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -0.4842    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059   -0.3719   -3.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.3230   -2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -1.8885   -2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706    0.4089    2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0586   -0.5144   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    2.1636    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6186   -1.0867    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.7213   -1.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1200   -1.4690   -2.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    4.4737    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6549   -2.0538    1.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    3.0329   -2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9239   -2.2508   -1.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611    4.9191   -0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 23  2  0  0  0  0
 19 45  1  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-12-18, 1477👍, 0💬