Molecule FYI-1010775

A

Molecule Summary:

ID: FYI-1010775
Names:
InChIKey: YDKCHRURWAZULR-KECAABKUSA-N
SMILES: CO[C@@H]3CO[C@@H](Oc2cc(C)c1NCC/C(=C\\Cl)c1c2)[C@H](OC)[C@H]3O

Received at FYIcenter.com on: 2024-07-14

Molecule ID: FYI-1010775 Edit

Molecule Structure InChIKey: YDKCHRURWAZULR-KECAABKUSA-N

Molecule Structure SMILES String: CO[C@@H]3CO[C@@H](Oc2cc(C)c1NCC/C(=C\Cl)c1c2)[C@H](OC)[C@H]3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010775
FYIcenter.com

 25 27  0  0  1  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  8  1  6  0  0  0
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 16 15  1  0  0  0  0
 11 17  1  6  0  0  0
 10 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20  4  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010775-3D
FYIcenter.com

 49 51  0     1  0  0  0  0  0999 V2000
    5.4061    3.3706   -0.0674 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290   -1.1309    0.3803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    0.2933   -0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790    1.2807    1.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2512   -0.4740    0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706    1.5035   -1.9613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2960   -1.7486    0.3521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7580    1.2905    0.4298 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7405    1.1832   -0.7440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3184   -0.2277   -0.8732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7581    0.1297    0.4586 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4548   -0.1968   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.1779   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -1.2027    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    0.6624   -0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615    0.3307   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144   -2.0526    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    1.0562   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4313   -0.8760    0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -1.5531   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881    2.3678    1.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0122    2.3884   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3812    1.7137   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4645   -3.7073    1.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    2.9736    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 11  1  0  0  0  0
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  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
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  7 39  1  0  0  0  0
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  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 24  1  0  0  0  0
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 20 36  1  0  0  0  0
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 21 38  1  0  0  0  0
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 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

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2024-07-25, 1851👍, 0💬