Molecule FYI-1005156

A

Molecule Summary:

ID: FYI-1005156
Names:
InChIKey: FABPRXSRWADJSP-UHFFFAOYSA-N
SMILES: COc4c(N2CC1CCCNC1C2)c(F)cc5c(=O)c(C(=O)O)cn(C3CC3)c45

Received at FYIcenter.com on: 2023-10-16

Molecule ID: FYI-1005156 Edit

Molecule Structure InChIKey: FABPRXSRWADJSP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4c(N2CC1CCCNC1C2)c(F)cc5c(=O)c(C(=O)O)cn(C3CC3)c45

Download SDF Download SVG Structure in 2D SDF:

FYI-1005156
FYIcenter.com

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    6.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958    6.7406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6958    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1958   10.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9958   10.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    5.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6958    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9958    3.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    4.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083    4.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4958    6.7406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
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  3  9  1  0  0  0  0
  2  7  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
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 12 16  1  0  0  0  0
 18 20  1  0  0  0  0
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 19 23  2  0  0  0  0
 16 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 24 27  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005156-3D
FYIcenter.com

 53 57  0     1  0  0  0  0  0999 V2000
    1.2197   -3.0303   -0.4168 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    1.5978    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -2.5669   -0.2864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0807   -1.5874    0.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768    0.4963   -0.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.4975   -0.0809 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6745   -0.9086    1.0740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    1.2153    0.2190 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.0232   -0.8137 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4151   -0.2899    0.6894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9277    0.3678   -1.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -1.1193    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    0.9853   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    2.6323    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8141    0.4460   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0576    3.3099   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8566   -0.7074   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197    0.1536    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0307    0.3607    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8888   -1.1663   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737   -2.0015   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9990   -2.2356   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0552   -1.6986    0.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
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  3 27  2  0  0  0  0
  4 28  1  0  0  0  0
  4 53  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 14  1  0  0  0  0
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 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

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2023-11-02, 1902👍, 0💬