Molecule FYI-1002191

A

Molecule Summary:

ID: FYI-1002191
Names:
InChIKey: IOKMDZRKYKBULI-UHFFFAOYSA-N
SMILES: O=C2c1ccccc1C(=O)C26C(c3ccc(Br)cc3)C(N(=O)=O)C(c4ccccc4)C5CCCCC56O

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002191 Edit

Molecule Structure InChIKey: IOKMDZRKYKBULI-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2c1ccccc1C(=O)C26C(c3ccc(Br)cc3)C(N(=O)=O)C(c4ccccc4)C5CCCCC56O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002191
FYIcenter.com

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    6.8412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8517    2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   10.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
  9 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
  8 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 21  2  0  0  0  0
 11 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 25 26  2  0  0  0  0
 12 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 17 36  2  0  0  0  0
 20 37  2  0  0  0  0
  3 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002191-3D
FYIcenter.com

 63 68  0  0  1  0  0  0  0  0999 V2000
    1.1607    0.5183    0.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560    0.3111    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.3441    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429    2.6910   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    3.5061   -0.4303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595    2.9498   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.5730   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    0.7838   -0.1226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4987   -0.6556    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4469   -1.4158    0.0752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0238    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -2.0296   -0.4227 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3532   -1.6710   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611   -2.5985   -2.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9718   -2.2818   -4.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589   -1.0351   -4.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8194   -0.5439   -6.4887 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9636   -0.1433   -3.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.4715   -2.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108   -2.8890    0.1029 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.1700   -2.2089   -0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -1.8407   -1.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -2.1922    0.9199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -3.3195    1.5793 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4317   -4.4949    1.6833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278   -4.5545    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883   -5.6456    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -6.7576    1.9619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8874   -6.7486    2.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0358   -5.6400    2.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -2.0232    2.4364 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1660   -2.0861    3.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.4924    4.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518   -2.2733    4.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -2.1169    3.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125   -1.3494    2.2248 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0003   -0.0587    2.9010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    3.0856    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9324    4.5776   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    3.6093   -1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.1517   -0.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.7723   -0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2008   -3.5853   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -3.0058   -4.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.8136   -4.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3013    0.2357   -1.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0863   -3.7838   -0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861   -3.7527    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -3.7136    0.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5899   -5.6050    0.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219   -7.6014    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -7.6211    3.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -5.6907    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -1.2926    2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8056   -1.0800    4.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -2.7181    3.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0022   -3.5408    5.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9450   -1.9326    5.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084   -3.1148    5.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9989   -1.3920    5.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2969   -3.1121    2.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -1.5989    3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.1473    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 31 54  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 35  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 36  1  0  0  0  0
 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-02-28, 1103👍, 0💬