Molecule FYI-1002527

A

Molecule Summary:

ID: FYI-1002527
Names:
InChIKey: VIMDLPGINJPHNR-UHFFFAOYSA-N
SMILES: COC(=O)c5cccc(CNc3nc(N1CC2CCC1CC2)cc4[nH]cnc34)c5

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002527 Edit

Molecule Structure InChIKey: VIMDLPGINJPHNR-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c5cccc(CNc3nc(N1CC2CCC1CC2)cc4[nH]cnc34)c5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002527
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
   11.5934    8.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    7.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    8.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1154    7.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    6.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2747    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4340    3.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5934    5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1395    4.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1593    6.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7390    2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647    3.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779    2.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6374    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157    0.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7915    1.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7967    2.1188    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  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
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  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  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 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
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 23 17  1  0  0  0  0
 24 15  2  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
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 29 13  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002527-3D
FYIcenter.com

 54 58  0  0  1  0  0  0  0  0999 V2000
    9.0427   -3.4288    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4477   -2.1454    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2094   -2.0112    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6002   -2.8683   -0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6727   -0.6486    0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -0.3220   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.9394    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5807    1.8794    0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8541    1.5704    1.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6224    2.5519    2.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957    2.8606    1.7356 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7196    3.7418    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7111    3.7884    3.8188 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5007    4.6521    4.5124 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4504    4.6406    5.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    3.3976    6.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9902    4.7196    8.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2021    5.9660    7.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5235    5.8498    6.7150 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6867    5.6479    7.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552    4.3683    8.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872    5.5220    3.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4283    5.4534    2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1889    6.0986    1.5500 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8088    5.6440    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8494    4.7510    0.4062 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164    4.5967    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3948    0.3009    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9871   -3.4437    1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2560   -3.5961   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7749    6.5128    8.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2683    5.9963   -0.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3868    0.0670    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  2  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  2  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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 26 27  2  0  0  0  0
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 29 54  1  0  0  0  0
M  END
$$$$

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2023-04-13, 1266👍, 0💬