Molecule FYI-1016828

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A

Molecule Summary:

ID: FYI-1016828
Names:
InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N
SMILES: COc3ccc(N=c1c(=O)[nH]c2ccccc12)cc3

Received at FYIcenter.com on: 2026-03-19

Molecule ID: FYI-1016828 Edit

Molecule Structure InChIKey: PXSATUQXASGWQE-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(N=c1c(=O)[nH]c2ccccc12)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1016828
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.1681    1.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    1.8166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6474    3.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    4.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7737    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    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    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    3.6373    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  9  1  0  0  0  0
 10  2  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016828-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
    2.3433    3.0738    0.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8715   -0.9426    0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0602    1.4652   -0.3741 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    1.0947    0.3365 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -0.2756   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2973    0.9639   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2062   -0.1244    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    0.8553   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    1.8617    0.1815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.5597   -0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282   -1.3519    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875    1.1954   -0.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -0.0899    0.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139   -2.6385   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   -2.5244   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649   -0.3525    0.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.5920   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678   -0.6935    1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9505   -0.5489   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186    2.4304   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.6677   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824   -1.2771    0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    1.9297   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.3500    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -3.6275   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0039   -3.4445   -0.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3344    0.9028   -1.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730   -1.4226    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8321   -1.1168   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1927    0.5121   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7579   -0.8113   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
$$$$

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2026-04-13, 665👍, 0💬