Molecule FYI-1016420

A

Molecule Summary:

ID: FYI-1016420
Names:
InChIKey: RQLDFVDMUYZPFJ-MPTFJDTDSA-O
SMILES: CN(C)C(O)=[Br+].CC(C)CC=O.C/C(=C/C=O)CCCC(C)(C)O

Received at FYIcenter.com on: 2026-01-02

Molecule ID: FYI-1016420 Edit

Molecule Structure InChIKey: RQLDFVDMUYZPFJ-MPTFJDTDSA-O

Molecule Structure SMILES String: CN(C)C(O)=[Br+].CC(C)CC=O.C/C(=C/C=O)CCCC(C)(C)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1016420
FYIcenter.com

 24 21  0  0  0  0  0  0  0  0999 V2000
    7.2744    6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    7.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.4350    0.0000 Br  0  3  0  0  0  0  0  0  0  0  0  0
    6.0619    8.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    9.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    5.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    5.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    6.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    5.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    3.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    3.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062    1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8695    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0237    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7670    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585    4.0228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 13 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016420-3D
FYIcenter.com

 59 56  0  0  0  0  0  0  0  0999 V2000
   -0.6385    0.8792    1.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7855    0.9850    1.6236 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4176    0.3637    2.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211    2.3302    1.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0093    2.4258    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    3.6958    0.8835 Br  0  3  0  0  0  0  0  0  0  0  0  0
    0.4928   -1.6135   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -1.6713    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9762   -0.5332    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -2.9662    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082   -4.1008   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -4.5994   -0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0315    0.6003   -2.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300    0.4344   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9649   -0.8453   -2.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0928   -1.5108   -1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.6066   -1.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    1.6463   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7233    1.5082   -0.8999 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3738    1.0385   -2.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7277    0.4010   -2.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1174   -0.3993   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   -0.5309   -3.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6572    1.4794   -2.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822   -0.1831    2.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307    1.1422    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.4564    2.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146   -0.3321    3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071    1.0630    3.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -0.4305    2.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    2.9050   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970   -0.6853   -0.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.8832    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -2.3574   -0.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201   -1.7700   -0.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.0041    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    0.3189    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040   -0.8740    0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7998   -3.2710    1.7182 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878   -2.9656    1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3014   -4.3409   -0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578    0.2380   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113   -0.0087   -3.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615    1.6202   -2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3841   -1.6110   -2.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -1.0298   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.9176   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    2.5153   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8321    0.8443   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503    2.4546   -0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    1.9030   -2.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    0.3524   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493   -1.4284   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642    0.0721    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2051   -0.4543   -0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3986   -3.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7677   -0.8507   -3.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3523    0.0039   -4.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1875   -1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 20  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2026-01-24, 192👍, 0💬