Molecule FYI-1007743

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A

Molecule Summary:

ID: FYI-1007743
Names:
InChIKey: PRISROHFJADOKS-UHFFFAOYSA-N
SMILES: COc1ccc(CC#N)cc1C(=O)NCCC(=O)N(C)C

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007743 Edit

Molecule Structure InChIKey: PRISROHFJADOKS-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(CC#N)cc1C(=O)NCCC(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007743
FYIcenter.com

 21 21  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  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  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007743-3D
FYIcenter.com

 40 40  0  0  0  0  0  0  0  0999 V2000
    1.1082   -0.2593   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708   -0.0351    0.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -1.1064    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -2.4033    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -3.4726    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -3.2739    0.9659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -4.4404    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -5.0830   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5995   -5.6160   -1.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -1.9718    1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -0.8865    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.4348    1.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7555    0.5316    2.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095    1.4893    1.6914 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    2.7735    2.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    3.7509    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.0891    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    5.2864    3.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6569    6.0758    1.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861    5.9366    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    7.3686    2.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5877    0.6965   -0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -0.9507   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3750   -0.6148   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8899   -2.6333   -0.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -4.4619   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3403   -5.1806    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7379   -4.0991    1.7409 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1217   -1.7836    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9549    1.3421    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    2.6170    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0239    3.1704    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    3.9106    0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    3.3286    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.9551   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    6.1092    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7187    6.6951   -0.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670    7.4172    3.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4035    8.1429    1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9552    7.5554    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1186👍, 0💬