Molecule FYI-1010971

A

Molecule Summary:

ID: FYI-1010971
Names:
InChIKey: YLTSBIIZZCBUJL-UHFFFAOYSA-N
SMILES: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2C(N)C=CC2c3c4

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010971 Edit

Molecule Structure InChIKey: YLTSBIIZZCBUJL-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c4ccc3NC(c1ccc(C(=O)O)cc1)C2C(N)C=CC2c3c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010971
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    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
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  2  0  0  0  0
 14  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 10  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
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 26  2  0  0  0  0
 27 19  1  0  0  0  0
 28  4  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010971-3D
FYIcenter.com

 50 53  0  0  1  0  0  0  0  0999 V2000
    1.6479    1.5020   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    0.4101    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.0219    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071    1.5277    0.9156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    1.2987   -0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056    2.4980    1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0927    3.1784    1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    4.0741    2.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    4.3097    3.7920 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6517    5.0700    4.7672 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058    5.5126    5.8792 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6389    6.3643    6.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    7.6942    7.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0268    8.5475    7.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2245    8.0842    8.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0519    9.0506    9.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5771   10.0036    9.7329 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3782    8.8227    9.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5985    6.7416    8.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119    5.8901    7.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    4.2682    6.5096 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1634    4.6198    7.6667 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7064    3.4550    8.4298 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9997    5.1673    6.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901    4.6877    5.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1445    3.7265    5.4404 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7845    3.6282    4.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392    2.7448    3.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083    1.0923   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134    2.2523   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    2.0327    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801   -0.1367   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -0.3167    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    2.9982    0.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5698    4.5618    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    5.8303    4.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586    6.1900    5.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216    8.0826    6.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101    9.5774    7.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6398    8.1563    8.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    6.3394    8.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    4.8602    7.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8625    3.5157    6.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012    5.3474    8.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    2.7951    8.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    2.9467    7.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    5.8756    7.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2712    4.9638    4.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7979    2.7215    5.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3206    2.2119    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  2  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1613👍, 0💬