Molecule FYI-1012753

A

Molecule Summary:

ID: FYI-1012753
Names:
InChIKey: DMTNCTCWOUTRFL-UHFFFAOYSA-N
SMILES: O=C(O)c4cc(NC(=O)N(c1ccccc1)c2ccccc2)c3ccc(Cl)cc3n4

Received at FYIcenter.com on: 2024-10-18

Molecule ID: FYI-1012753 Edit

Molecule Structure InChIKey: DMTNCTCWOUTRFL-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c4cc(NC(=O)N(c1ccccc1)c2ccccc2)c3ccc(Cl)cc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1012753
FYIcenter.com

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   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
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    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    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   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
    4.8498    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    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
    2.4249    8.4000    0.0000 C   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    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    2.8000    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  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  2  0  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14 26  1  0  0  0  0
 15 12  2  0  0  0  0
 16  1  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 14 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012753-3D
FYIcenter.com

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.5753   -3.8943   -4.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.9464   -4.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.1108   -4.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9178   -2.5286   -2.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9974   -3.2379   -2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5974   -2.8270   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7277   -3.5238   -0.5526 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1839   -4.7790   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801   -5.4772   -1.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4011   -5.1948   -0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8711   -4.7191    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121   -4.8900    2.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350   -4.4974    3.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8910   -3.8922    3.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353   -3.6898    2.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1348   -4.1189    0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605   -6.4528   -0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1680   -6.7002   -2.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6410   -7.9408   -2.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8858   -8.9604   -1.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6814   -8.7336   -0.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2433   -7.4828    0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0789   -1.6749   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   -1.1424    0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0074   -0.0027    1.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381    0.6215    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.0326    1.4601 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    0.1087   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -1.0194   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3919   -1.4291   -2.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -1.4272   -3.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3492   -4.0769   -2.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2311   -3.1013    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1510   -5.3971    1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0745   -4.6863    4.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980   -3.5915    4.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6126   -3.2153    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7290   -3.9762    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9605   -5.9286   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973   -8.1158   -3.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219   -9.9349   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -9.5360    0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579   -7.3607    1.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -1.6103    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4034    0.3885    2.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    0.6009   -0.8941 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  4  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  2  0  0  0  0
  5  6  2  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-25, 1361👍, 0💬