Molecule FYI-1005529

A

Molecule Summary:

ID: FYI-1005529
Names:
InChIKey: PZJUSBBFWSPRCT-UHFFFAOYSA-N
SMILES: CC(=O)Oc2ccc(CC(=O)Nc1ccc(OC(C)=O)cc1)cc2

Received at FYIcenter.com on: 2023-11-02

Molecule ID: FYI-1005529 Edit

Molecule Structure InChIKey: PZJUSBBFWSPRCT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)Oc2ccc(CC(=O)Nc1ccc(OC(C)=O)cc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005529
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   15.7616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    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
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 O   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
    1.2124    4.2000    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
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    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  2  1  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
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 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
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 15 14  1  0  0  0  0
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 21 20  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  1  0  0  0  0
 24 23  2  0  0  0  0
 24 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005529-3D
FYIcenter.com

 41 42  0  0  0  0  0  0  0  0999 V2000
    8.1888    7.6810    1.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728    6.4410    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5275    6.4371   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0717    5.3268    1.1744 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2528    4.0851    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0945    3.9612   -0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3130    2.7099   -1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7114    1.5637   -0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8601    0.2469   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3919   -0.9123   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248   -1.7316    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7775   -0.9478   -0.3974 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4455   -2.0227    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0915   -3.3520   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7032   -4.4040    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532   -4.1178    1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2509   -5.0816    2.4825 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0200   -6.4612    2.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7489   -7.0894    3.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3135   -7.0850    1.6907 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0489   -2.7964    1.8622 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4691   -1.7504    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8957    1.6974    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    2.9578    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1980    8.5421    0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1861    7.5933    1.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    7.8392    1.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    4.8332   -1.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9329    2.6451   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5091    0.3655   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8788   -0.0438   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430   -0.0479   -0.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3335   -3.5869   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3927   -5.4176    0.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6992   -6.5789    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9721   -8.1327    3.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1253   -7.0458    4.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7838   -2.5751    2.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7654   -0.7283    1.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4089    0.8245    0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343    3.0480    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
$$$$

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2023-11-09, 1248👍, 0💬