Molecule FYI-1006512

A

Molecule Summary:

ID: FYI-1006512
Names:
InChIKey: VJZPFDQBVJSLEQ-RTBURBONSA-M
SMILES: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006512 Edit

Molecule Structure InChIKey: VJZPFDQBVJSLEQ-RTBURBONSA-M

Molecule Structure SMILES String: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1006512
FYIcenter.com

 29 30  0  0  1  0  0  0  0  0999 V2000
   12.6010    7.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    7.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2292    8.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8458    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8054    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4336    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0965    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.6685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    3.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
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  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  0  0  0  0
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 15 14  2  0  0  0  0
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 17  5  1  0  0  0  0
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 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006512-3D
FYIcenter.com

 60 61  0     1  0  0  0  0  0999 V2000
   -4.2063   -4.0942   -0.1290 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2099    2.8039   -2.3386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003    3.6994    0.0576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706    2.4364    2.5167 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7742    1.5793    2.2268 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.7399    0.7839 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915   -0.1759   -0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -0.5864   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -0.2078   -2.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260    0.7048   -1.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6745   -1.4266   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7642   -0.5670    1.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325   -1.5040    1.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7114    1.7767   -1.4886 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.0165   -1.8199    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5973    0.6653    2.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    3.4683   -0.3055 C   0  0  2  0  0  0  0  0  0  0  0  0
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 27 60  1  0  0  0  0
M  END
$$$$

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2024-01-10, 1892👍, 0💬