Molecule FYI-1003593

A

Molecule Summary:

ID: FYI-1003593
Names:
InChIKey: PTHZTYCXGNAYOS-UHFFFAOYSA-O
SMILES: [CH2+]C(=O)C1CCC(=O)N1Cc2cc(O)c(O)c(Br)c2Br

Received at FYIcenter.com on: 2023-07-08

Molecule ID: FYI-1003593 Edit

Molecule Structure InChIKey: PTHZTYCXGNAYOS-UHFFFAOYSA-O

Molecule Structure SMILES String: [CH2+]C(=O)C1CCC(=O)N1Cc2cc(O)c(O)c(Br)c2Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1003593
FYIcenter.com

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.2152    0.1077    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617    3.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3715    1.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7031    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9941    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6167    5.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3660    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    3.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0749    1.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153    0.8652    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  2  0  0  0  0
  9  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 19 11  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003593-3D
FYIcenter.com

 32 33  0  0  1  0  0  0  0  0999 V2000
    3.1763   -0.7746    1.0870 C   0  3  0  0  0  0  0  0  0  0  0  0
    2.5023   -0.0729   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.4051   -0.3161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.0551   -0.7130 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9424    2.3929   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    3.4005   -1.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7687    2.6032   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    3.0756   -3.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9112    1.2603   -2.1050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083    0.1864   -3.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    0.1142   -4.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    0.7883   -5.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9248    0.7517   -6.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8223    1.3574   -7.3914 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    0.0809   -5.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967    0.0829   -6.8257 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644   -0.5799   -4.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9240   -1.4629   -4.3163 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2019   -0.5786   -3.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3628   -1.5577   -2.0895 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -1.6095    1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -0.4835    1.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    0.8654   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    2.6081    0.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    2.4177    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1654    3.7236   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666    4.2656   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033    0.3762   -3.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332   -0.7741   -2.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    1.3418   -5.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    1.7488   -7.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.5929   -7.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  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
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
$$$$

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2023-07-29, 1378👍, 0💬