Molecule FYI-1005071

A

Molecule Summary:

ID: FYI-1005071
Names:
InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N
SMILES: CC(C)(C)c3cnc(CSc2cnc(NC(=O)C1CCNCC1)s2)o3

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005071 Edit

Molecule Structure InChIKey: OUSFTKFNBAZUKL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(C)c3cnc(CSc2cnc(NC(=O)C1CCNCC1)s2)o3

Download SDF Download SVG Structure in 2D SDF:

FYI-1005071
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.4004    9.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2540    7.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6464    7.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1077    6.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8617    8.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1617    9.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7923    9.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6460    7.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0087    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7930    6.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8623    5.5532    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2153    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
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 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005071-3D
FYIcenter.com

 49 51  0     0  0  0  0  0  0999 V2000
    0.6724    1.9934   -1.3652 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    2.8645   -0.4285 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292    1.2332    1.3460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9225   -0.3750    0.5823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0091   -1.9358    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6372   -0.4413   -0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1951    2.0015    1.0700 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8137   -2.5042    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3072   -2.4047    1.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9262   -1.6124   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    0.2187    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.5949    0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    2.4304   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    2.3767    1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5877    2.6033    2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  2  0  0  0  0
 17 37  1  0  0  0  0
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 18 40  1  0  0  0  0
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 24 25  2  0  0  0  0
 25 49  1  0  0  0  0
M  END
$$$$

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2023-10-27, 2771👍, 0💬