Molecule FYI-1006927

A

Molecule Summary:

ID: FYI-1006927
Names:
InChIKey: IYYWAKQXOJWQOR-UHFFFAOYSA-N
SMILES: [Na].O=C(NCc1c(F)cc(F)cc1F)c5cn4CC3OC2CCC(C2)N3C(=O)c4c(O)c5=O

Received at FYIcenter.com on: 2024-01-23

Molecule ID: FYI-1006927 Edit

Molecule Structure InChIKey: IYYWAKQXOJWQOR-UHFFFAOYSA-N

Molecule Structure SMILES String: [Na].O=C(NCc1c(F)cc(F)cc1F)c5cn4CC3OC2CCC(C2)N3C(=O)c4c(O)c5=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006927
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.1559    7.4453    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.4766   10.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5277    9.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    9.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    8.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1581    9.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3963   10.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6858   11.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335   13.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425   14.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3911   14.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   13.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7001   12.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3451   11.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556   11.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   12.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    7.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    7.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8129    5.2924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9154    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    2.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    1.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    0.8254    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1203    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    4.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  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
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 13 12  1  0  0  0  0
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 15  4  1  0  0  0  0
 16 15  2  0  0  0  0
 17  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 29  2  0  0  0  0
 30 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 32  3  1  0  0  0  0
 33 32  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006927-3D
FYIcenter.com

 51 54  0  0  1  0  0  0  0  0999 V2000
   -0.0958   -0.8388   -1.5143 Na  0  0  0  0  0 15  0  0  0  0  0  0
    1.5654    0.3891   -0.5700 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.0909    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5516    0.8901    1.3923 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    0.6497    2.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0312    1.2408    3.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.5177    5.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9593   -0.6850    4.8828 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1598    1.0246    6.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6026    2.2844    6.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973    2.7991    7.6104 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    3.0396    5.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    2.5094    4.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.2474    2.9194 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1538   -1.2024    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -1.3828    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0297   -2.5847    0.8338 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2066   -2.6457    1.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -4.0014    1.7458 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2781   -3.6977    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241   -4.3601    1.3745 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4130   -5.8174    1.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3955   -6.5340    0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8866   -5.4486   -0.0408 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0135   -4.4313   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -4.7372    0.5026 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026   -4.8632   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1889   -5.7803   -0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8609   -4.8053   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386   -5.3641   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
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  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 26  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
$$$$

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2024-01-31, 1115👍, 0💬