Molecule FYI-1003081

A

Molecule Summary:

ID: FYI-1003081
Names:
InChIKey: BIMUTWWFFVGLEQ-BQBZGAKWSA-N
SMILES: NC(=O)[C@H]4CC[C@H](Nc2ncnc3[nH]c1c(F)c(O)c(F)cc1c23)C4

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003081 Edit

Molecule Structure InChIKey: BIMUTWWFFVGLEQ-BQBZGAKWSA-N

Molecule Structure SMILES String: NC(=O)[C@H]4CC[C@H](Nc2ncnc3[nH]c1c(F)c(O)c(F)cc1c23)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003081
FYIcenter.com

 25 28  0  0  1  0  0  0  0  0999 V2000
   10.7600    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3677    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7982    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5615    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4289    2.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    4.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.6950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    6.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    7.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    8.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   10.0014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.7086    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    6.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5448    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  5  1  0  0  0  0
  7  8  1  1  0  0  0
  9  8  1  0  0  0  0
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 14  9  1  0  0  0  0
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 17 16  1  0  0  0  0
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 23 15  1  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 24 13  1  0  0  0  0
 25  2  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003081-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    3.3768    0.2792    2.7200 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9892   -0.9089    2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -1.7021    2.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.1301    0.7367 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9565   -1.2283    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2848   -2.6977    0.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9846   -3.4947    0.6511 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1523   -4.5399   -0.3658 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633   -5.5477   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3294   -5.8044    1.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655   -6.7214    1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0210   -7.4445    0.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7235   -7.1697   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565   -7.7247   -1.5849 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8198   -7.2395   -2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1479   -7.5119   -4.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1388   -8.3609   -4.3888 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266   -6.8828   -5.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7225   -7.1351   -6.4062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055   -5.9977   -4.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -5.3985   -5.7456 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0863   -5.7086   -3.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8063   -6.3404   -2.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -6.2803   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -2.4598    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678    0.4862    3.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    0.9970    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0522   -0.2940    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056   -0.5821    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2640   -0.9578   -0.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288   -2.8374    1.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057   -3.0103    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309   -3.9208    1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -5.0057   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -6.8890    2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171   -8.3846   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4649   -7.7667   -6.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9462   -2.7251    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -2.4020   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  4  2  1  0  0  0  0
  4 28  1  6  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  1  0  0  0
  8  9  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
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 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
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 20 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2277👍, 0💬