Molecule FYI-1005849

A

Molecule Summary:

ID: FYI-1005849
Names:
InChIKey: DISGODOQECPEBV-AWKYBWMHSA-N
SMILES: O=C(N[C@H](CO)C1CCCCC1)C3CCOc2ncccc23

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005849 Edit

Molecule Structure InChIKey: DISGODOQECPEBV-AWKYBWMHSA-N

Molecule Structure SMILES String: O=C(N[C@H](CO)C1CCCCC1)C3CCOc2ncccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1005849
FYIcenter.com

 22 24  0  0  1  0  0  0  0  0999 V2000
    7.2745    4.9000    0.0000 O   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4248    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
    0.0000    4.9000    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
    1.2124    7.0000    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
    6.0621    2.8000    0.0000 C   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
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    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  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  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
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 18 17  2  0  0  0  0
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 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 22 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005849-3D
FYIcenter.com

 46 48  0     1  0  0  0  0  0999 V2000
   -2.0186   -3.5243    0.9071 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -1.2970   -0.4397 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -0.6863    1.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0769   -0.8587   -0.2081 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6487    0.7786    0.2372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570   -0.0330    0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    1.3382    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -0.0531   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140   -1.1391    0.6385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6502    2.4670    0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8811    1.0779   -1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666    2.4383   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -2.5054    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -0.4087   -0.8114 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2016   -0.6562    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414   -1.7354   -1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3148    0.4766   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8829   -2.2237   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    0.0010   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.8263   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    2.6421    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767    2.0748    0.5035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0615   -0.2143    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2535    1.0713   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8409   -2.6948   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2208   -0.8521   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6932    0.1035   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1303   -1.5759   -2.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577   -2.4985   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556   -2.4181    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707   -3.1678   -0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0862    2.2483   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9555    3.6892    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253    2.6670    0.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
$$$$

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2023-12-29, 2239👍, 0💬