Molecule FYI-1003618

A

Molecule Summary:

ID: FYI-1003618
Names:
InChIKey: FCXTXGWIQGHISV-JXMROGBWSA-N
SMILES: N#C/C(=C\\c2ccc(c1cccc(O)c1)s2)C(N)=O

Received at FYIcenter.com on: 2023-07-12

Molecule ID: FYI-1003618 Edit

Molecule Structure InChIKey: FCXTXGWIQGHISV-JXMROGBWSA-N

Molecule Structure SMILES String: N#C/C(=C\c2ccc(c1cccc(O)c1)s2)C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003618
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    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
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2808    1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6732    1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2426    2.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4197    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890    5.1796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0274    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    3.3694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  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
 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
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16  5  1  0  0  0  0
 17  3  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003618-3D
FYIcenter.com

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.3849    1.1946   -3.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0314    0.8016   -2.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6053    0.3280   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4812   -0.4093   -1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -0.7958   -2.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6862   -0.1149   -2.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.8616   -3.8937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7118   -2.0942   -4.0811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902   -3.1311   -5.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -2.7643   -6.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5337   -3.7304   -7.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7443   -5.0813   -7.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -5.4518   -5.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4824   -6.7625   -5.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -4.4956   -4.8288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880   -2.3068   -2.9461 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3921    0.6856    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5314    1.4038   -0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    0.3577    1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.7460   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    0.8722   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.5097   -4.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.7200   -6.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -3.4229   -8.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956   -5.8208   -7.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -7.3067   -6.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -4.8421   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961    1.7037   -1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0745    1.6366    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2177👍, 0💬