Molecule FYI-1002408

A

Molecule Summary:

ID: FYI-1002408
Names:
InChIKey: BBMSHOAMHBUYAH-AKUTZHFWSA-N
SMILES: CC(=O)CCCC(=O)C1C[C@]1(O)[C@]2(N)CCCC2O

Received at FYIcenter.com on: 2023-03-15

Molecule ID: FYI-1002408 Edit

Molecule Structure InChIKey: BBMSHOAMHBUYAH-AKUTZHFWSA-N

Molecule Structure SMILES String: CC(=O)CCCC(=O)C1C[C@]1(O)[C@]2(N)CCCC2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002408
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.0539    5.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    3.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8652    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2978    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6238    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8589    5.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9804    6.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7427    4.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    4.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7837    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4395    4.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  2  0  0  0  0
  6  2  1  6  0  0  0
  6 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  9 11  1  0  0  0  0
 10  4  1  0  0  0  0
 12  1  1  0  0  0  0
 12  9  1  0  0  0  0
 14 19  1  1  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002408-3D
FYIcenter.com

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.6514   -0.3105   -1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1519   -0.7349   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -0.6017    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -1.3002    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866   -0.2021    1.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8546   -0.7391    2.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -1.2186    1.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725   -0.6906    0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738   -2.2867    2.4127 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2821   -2.5617    1.9478 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522   -3.6675    1.8694 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4307   -4.6557    2.9210 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9296   -4.2930    0.5003 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4136   -3.3198   -0.4651 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9051   -5.4548    0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3506   -6.5254   -0.4202 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -5.9753   -1.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -4.9935   -0.1189 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9606   -5.7098    0.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055   -0.0155   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1638   -1.1474   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    0.5369   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248   -1.8203    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796   -2.0568    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9957    0.2788    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2101    0.5808    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4441   -1.5480    3.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1755    0.0645    3.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7324   -2.2667    3.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0587   -2.6295    2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6187   -2.1101    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3259   -5.0421    2.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5698   -2.8936   -0.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1523   -3.7589   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8832   -5.1219    0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8532   -5.9037    1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5560   -6.7779   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6086   -7.4467    0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835   -5.4609   -2.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -6.7782   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534   -4.2758   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4972   -6.5392    1.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 1417👍, 0💬