Molecule FYI-1009922

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A

Molecule Summary:

ID: FYI-1009922
Names:
InChIKey: VQEONGKQWIFHMN-UHFFFAOYSA-N
SMILES: COc1cc(CNC(=O)CCCCCC(C)C)ccc1O

Received at FYIcenter.com on: 2024-05-20

Molecule ID: FYI-1009922 Edit

Molecule Structure InChIKey: VQEONGKQWIFHMN-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cc(CNC(=O)CCCCCC(C)C)ccc1O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009922
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    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  2  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  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  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009922-3D
FYIcenter.com

 48 48  0     0  0  0  0  0  0999 V2000
    1.8874   -2.0360   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.4299   -1.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    1.0039    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613   -2.5474    0.6485 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099    3.1423    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9243    2.2602    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4249    2.8462    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6780    0.7620    0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.1219   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193   -1.5985    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    3.0809   -1.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    3.6948    0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -2.0750   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -3.0589    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080   -1.9790    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -1.2641   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6247   -1.6909    1.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -0.2612   -0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -0.6878    1.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    0.0270    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9814    0.0736   -2.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7634    2.9957    1.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713    4.1954    0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    2.5330    0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    2.4727   -0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    1.8030    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286    0.4823    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    0.5595    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508    0.1637    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224    0.0370   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -1.7740    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2979   -2.2095   -0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0919    2.3485   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    2.9802   -1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8259    4.0844   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6576    3.4460    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344    3.5190    1.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5004    4.7630    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -2.5195    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026   -3.5502   -0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633   -3.8346    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8491   -1.5330   -1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591   -2.2394    2.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0631   -0.4730    2.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1997    1.0647    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677    0.7247   -3.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042   -0.9562   -3.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    0.2651   -2.8491 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 45  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 39  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-29, 153👍, 0💬