Molecule FYI-1001316

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A

Molecule Summary:

ID: FYI-1001316
SMILES: O=C(C1=CC=C(OC(N2)=O)C2=C1)NCCCCN3CCN(C4=CC(Cl)=CC=C4C)CC3

Received at FYIcenter.com on: 2022-05-13

Molecule ID: FYI-1001316 Edit

Molecule Structure SMILES String: O=C(C1=CC=C(OC(N2)=O)C2=C1)NCCCCN3CCN(C4=CC(Cl)=CC=C4C)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001316
FYIcenter.com

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.7618    7.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8404    1.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7618    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.5282    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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 12  3  1  0  0  0  0
 13  2  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  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  1  0  0  0  0
 26 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 31 30  1  0  0  0  0
 31 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001316-3D
FYIcenter.com

 58 61  0  0  0  0  0  0  0  0999 V2000
    2.4245   -0.3040   -5.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.8218   -4.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.1091   -4.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -2.2252   -4.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516   -2.5123   -4.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -1.6700   -4.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -1.7888   -5.0804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9033   -0.7036   -5.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663    0.0079   -6.2175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0228   -0.4360   -6.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -0.5924   -5.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3813   -0.2778   -5.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050   -1.1670   -3.6708 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483   -1.0633   -3.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5144    0.2892   -3.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0361    0.3653   -2.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8170    0.2600   -4.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2671    0.1775   -4.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548    1.4246   -3.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    2.6127   -4.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774    2.2294   -5.6933 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4483    3.1033   -6.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3738    3.8219   -5.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302    4.6717   -6.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4238    5.5182   -5.0713 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.4145    4.8248   -7.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5132    4.1431   -8.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5154    3.3053   -7.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5382    2.7078   -8.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.9623   -6.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0001   -0.1640   -5.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736   -2.9003   -3.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0168    0.5642   -6.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066   -1.4227   -2.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -1.2443   -4.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1669    1.0999   -3.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617   -0.4290   -2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5460    1.0874   -4.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3569    1.7235   -2.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8628    2.9327   -4.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3868    3.6869   -4.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    5.4695   -7.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5803    4.2793   -9.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274    3.1743   -9.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5090    2.8771   -8.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0106   -0.4770   -4.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5558   -1.0476   -5.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  2  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
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  9 34  1  0  0  0  0
 11 12  2  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
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 19 20  1  0  0  0  0
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 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
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 28 29  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
$$$$

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2022-05-15, 775👍, 0💬