Molecule FYI-1006727

A

Molecule Summary:

ID: FYI-1006727
Names:
InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N
SMILES: COC(=O)N=c3[nH]c2ccc(C(=O)c1ccccc1)cc2[nH]3

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006727 Edit

Molecule Structure InChIKey: OPXLLQIJSORQAM-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)N=c3[nH]c2ccc(C(=O)c1ccccc1)cc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006727
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.1407   11.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1407   10.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    9.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157   10.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9281    8.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    7.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4369    8.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    6.3533    0.0000 N   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  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  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 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20 11  1  0  0  0  0
 21 20  2  0  0  0  0
 21  8  1  0  0  0  0
 22 21  1  0  0  0  0
 22  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006727-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
   -3.3671    2.1305    0.9795 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3541   -0.9229    0.7268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.0126   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -0.1669    1.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046    0.4874   -0.8111 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1274   -0.4496    0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    0.3132    0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1538    0.7155   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    0.9766    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.4266    0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    1.2659   -1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007    1.3894   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -0.0416    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9249    1.1209    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8898    0.0260    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -1.1220   -0.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.1904    0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1505   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1146   -0.8381    0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6833   -2.0085   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310   -0.4103   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -0.9445    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447    0.1026    1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -0.5462    2.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5588    1.5895   -2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    1.8154   -1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -0.8368    1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4092   -1.2765   -0.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694    1.0909    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0102   -3.0622   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1564   -0.7279    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3893   -2.8093   -0.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6192   -1.5699   -0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3561   -1.3748    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    0.0731   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1744👍, 0💬