Molecule FYI-1012401

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A

Molecule Summary:

ID: FYI-1012401
Names:
InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N
SMILES: CCC2(c1ccc(N)cc1)CCC(=O)NC2=O

Received at FYIcenter.com on: 2024-09-03

Molecule ID: FYI-1012401 Edit

Molecule Structure InChIKey: ROBVIMPUHSLWNV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCC2(c1ccc(N)cc1)CCC(=O)NC2=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012401
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.9333    4.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667    0.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7000    1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4000    2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    2.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    0.0000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  1  0  0  0  0
 12 11  2  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
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012401-3D
FYIcenter.com

 33 34  0     1  0  0  0  0  0999 V2000
    1.6753    0.9487    2.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.8786   -0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -0.9355    0.8576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598   -0.7400    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7478    0.8005   -0.1836 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4167    0.2690   -1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.3450   -0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7311    0.3866   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908   -1.2501   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5850    0.3104    1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130   -1.7683   -0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    2.8191   -0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1681   -0.3530    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.7555   -1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5085   -0.7282    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.3804   -0.9987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4042   -0.3615    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    0.6218   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926    0.6085   -2.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.7540    0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2469    2.7787   -1.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -1.5860   -2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947   -1.7036   -1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -1.2774    1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9627    2.3401    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6347    2.7108   -1.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    3.8936   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.6620    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979    1.3297   -1.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8435   -1.3060    1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478    0.6716   -1.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4095   -0.4762   -0.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0822   -1.2797    0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1122👍, 0💬