Molecule FYI-1006170

A

Molecule Summary:

ID: FYI-1006170
Names:
InChIKey: RSHMLORPKHFOAZ-UHFFFAOYSA-N
SMILES: COc3ccc(NC(CC(=O)c1ccccc1)c2ccccc2)cc3

Received at FYIcenter.com on: 2023-11-29

Molecule ID: FYI-1006170 Edit

Molecule Structure InChIKey: RSHMLORPKHFOAZ-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(NC(CC(=O)c1ccccc1)c2ccccc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006170
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   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
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    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
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  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
 20 10  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006170-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
    1.7843    1.1342   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    2.5066   -0.3237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3720    0.1386    0.3628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421   -0.9089   -0.4997 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6786   -0.9202   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5037   -2.2280   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481    0.3978   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6104    0.7270    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -3.1737   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -2.4528    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    0.7632   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0589    1.7401    1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4636    0.3321   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -4.3871   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.6662    1.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822   -4.6333    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499   -0.2306    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836    2.1076   -0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3094    2.3340    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    0.9262   -1.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368    1.9270   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7936    0.1200    0.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2273    2.4583    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323    1.4644    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7260    3.5237    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -0.6736   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9733   -1.1377    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818   -1.7169   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1798    0.4244    1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4454   -2.9909   -2.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671   -1.7330    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    2.0691    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935   -0.4401   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003   -5.1405   -1.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -3.8606    2.5734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -5.5787    0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199   -1.2855   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    2.8960   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750    3.1049    1.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4997   -0.6536    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4908    3.5051    0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1008    1.7374    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8025    3.1289    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7243    3.8733    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0556    4.3877    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  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
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 31  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-08, 523👍, 0💬