Molecule FYI-1003104

A

Molecule Summary:

ID: FYI-1003104
Names:
InChIKey: BLIDUJAKTFPQNS-UHFFFAOYSA-N
SMILES: CCCCc3ccc(C(=O)NCc2ccc(CN1CCOCC1)cc2)cc3

Received at FYIcenter.com on: 2023-05-11

Molecule ID: FYI-1003104 Edit

Molecule Structure InChIKey: BLIDUJAKTFPQNS-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCc3ccc(C(=O)NCc2ccc(CN1CCOCC1)cc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003104
FYIcenter.com

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    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
    2.4248    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    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
    3.6372    2.8000    0.0000 C   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  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
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003104-3D
FYIcenter.com

 57 59  0     0  0  0  0  0  0999 V2000
   -5.2755    4.0323   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -2.3694   -1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9474    1.2051   -0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -2.6741    0.4672 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1775    1.8408   -0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    2.0407    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246   -0.1364    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    3.2428   -1.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0618    3.4384    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -1.0012    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213   -1.2560    1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -1.5474   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082   -2.6031    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1794   -2.0570    1.5334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -2.3482   -0.8568 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    0.7315    0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628    2.1946    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866   -3.4585    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9982   -0.0270    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    2.9514    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.4443   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580   -0.6944   -1.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9693   -0.0682    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145   -2.1996   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887   -1.4030   -1.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -0.7769    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3859    4.3869   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9206    1.9032    0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915    2.1170    1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.6183    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9572   -0.6444   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6909   -0.1095    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945    3.2152   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7894    3.7397   -1.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6584    4.0795    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6773   -0.8361    2.4681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0342   -1.3556   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4610    0.6940    1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3324    2.6970    0.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.2300   -1.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4281   -4.0686   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -4.1546    1.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2984    2.4452   -0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6772    2.9505    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1068   -2.5484    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -0.6687   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.4559    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000   -1.9197   -2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3255    4.9094    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2065    4.4207   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5784    4.9312    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 24  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  4 50  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
M  END
$$$$

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2023-06-12, 2897👍, 0💬