Molecule FYI-1005605

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A

Molecule Summary:

ID: FYI-1005605
Names:
InChIKey: UAAYANCJZUULAF-POHAHGRESA-N
SMILES: COc2ccc(C=c1sc(N)nc1=O)cc2OC

Received at FYIcenter.com on: 2023-11-07

Molecule ID: FYI-1005605 Edit

Molecule Structure InChIKey: UAAYANCJZUULAF-POHAHGRESA-N

Molecule Structure SMILES String: COc2ccc(C=c1sc(N)nc1=O)cc2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005605
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.6322    6.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    2.8077    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    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  4  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  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 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  2  0  0  0  0
 18  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005605-3D
FYIcenter.com

 30 31  0     0  0  0  0  0  0999 V2000
    2.1891   -0.9505    0.8220 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1720   -1.1760   -1.3720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -0.0639    0.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    1.7240   -1.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -0.0849   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5912   -1.9994    1.3209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3311    0.7950   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -0.0545   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211   -0.3454   -0.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9542    0.2133    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8639    1.3535    0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0367    1.0978   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756    1.0629    1.3516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    0.4225   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181    0.7808   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -1.0070    0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1168   -2.5693   -1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    0.8013    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019   -0.4935   -1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    2.0176    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1318    1.9584   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    1.5008    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4697   -2.7583   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -2.9473   -1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7705   -3.0967   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    0.7824   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0946    1.8243    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    0.4462    0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5997   -2.0925    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -2.6748    1.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

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2023-11-13, 2743👍, 0💬