Molecule FYI-1007098

A

Molecule Summary:

ID: FYI-1007098
Names:
InChIKey: KURJKBAHIPJPEC-RBUKOAKNSA-N
SMILES: O=C(N[C@@H]1CCC[C@@H]1C(=O)NCCS)c3cccc(Oc2ccccc2)c3

Received at FYIcenter.com on: 2024-01-30

Molecule ID: FYI-1007098 Edit

Molecule Structure InChIKey: KURJKBAHIPJPEC-RBUKOAKNSA-N

Molecule Structure SMILES String: O=C(N[C@@H]1CCC[C@@H]1C(=O)NCCS)c3cccc(Oc2ccccc2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1007098
FYIcenter.com

 27 29  0  0  1  0  0  0  0  0999 V2000
    4.4930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9823    4.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6912    5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7317    6.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0631    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1035    6.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    8.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   10.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   10.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673   11.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   12.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1954   11.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865   10.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    9.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    7.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    5.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4464    4.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5790    3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  2  1  6  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 15  2  0  0  0  0
 23 11  1  0  0  0  0
 24 10  2  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007098-3D
FYIcenter.com

 51 53  0  0  1  0  0  0  0  0999 V2000
    0.9740    0.1686   -0.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    0.0309   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    0.6225    0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1444    1.4597    1.9371 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0148    2.5282    2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1925    2.9986    3.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    1.9353    4.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866    0.7477    3.1248 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3904   -0.2200    3.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -0.4168    3.6055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.8499    4.9420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778   -1.7451    5.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189   -1.0172    6.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849   -0.0539    8.0417 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822   -0.7529   -1.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5304   -0.7576   -2.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1890   -1.5098   -3.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065   -2.2620   -2.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -2.2065   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -2.8858   -1.2634 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -3.1040   -2.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3498   -2.2159   -3.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856   -2.5437   -4.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -3.7284   -3.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7806   -4.5821   -2.8087 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210   -4.2710   -1.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -1.4797   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    0.3971    1.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    1.9800    1.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    3.3489    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    2.1154    2.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    3.9686    3.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    3.1208    4.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    2.3365    3.7192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369    1.6879    5.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.1906    2.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772   -0.6944    5.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1343   -2.3804    5.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341   -2.3943    6.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0350   -0.3353    6.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -1.7468    7.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746    0.7731    7.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -0.1772   -2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288   -1.5146   -4.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7813   -2.8773   -3.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -1.2720   -3.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6352   -1.8721   -4.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9074   -3.9801   -4.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3550   -5.4923   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736   -4.9444   -1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4843   -1.5153    0.3321 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 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 29  1  6  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 36  1  6  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 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 207👍, 0💬