Molecule FYI-1006307

A

Molecule Summary:

ID: FYI-1006307
Names:
InChIKey: CGGOJJPTDGHQBH-UHFFFAOYSA-N
SMILES: O=C4CCC(N3Cc2cc(CNC(=O)Cc1ccccc1)ccc2C3=O)C(=O)N4

Received at FYIcenter.com on: 2023-12-08

Molecule ID: FYI-1006307 Edit

Molecule Structure InChIKey: CGGOJJPTDGHQBH-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C4CCC(N3Cc2cc(CNC(=O)Cc1ccccc1)ccc2C3=O)C(=O)N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006307
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.3332   10.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3332    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9705   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580   10.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1208    8.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9083    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    8.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    6.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8613    6.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1924    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4835    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   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  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  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  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 12  1  0  0  0  0
 22 18  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  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 28 22  1  0  0  0  0
 29 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006307-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
   -2.6834    1.5040    2.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8111   -2.1037    0.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0407   -2.4403   -1.2020 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416    0.4102   -2.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.6124    0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -2.2292   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    2.1222   -0.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.0429    0.3874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9215    0.6103   -0.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    0.5008   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7507    1.4055   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.8161    0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    1.3114    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3229   -0.2349   -0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8363   -1.5349    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    1.7487   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -1.7254   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.5703    1.6321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    2.5124   -0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.9194    0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    2.9016   -1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1227    0.9272   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3434    0.3197   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0897   -1.0474   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2929   -2.1846   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -2.4424    1.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582   -3.4506   -0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204   -3.5796    1.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8490    3.9553   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1336    0.2647   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4878   -0.2974    1.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6323   -2.0972   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755   -2.5429    2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -4.3361   -0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -4.5654    1.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 38  1  0  0  0  0
  7 21  1  0  0  0  0
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  7 43  1  0  0  0  0
  8 10  1  0  0  0  0
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  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
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 12 18  1  0  0  0  0
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 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
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 25 46  1  0  0  0  0
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 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-17, 354👍, 0💬