Molecule FYI-1004111

A

Molecule Summary:

ID: FYI-1004111
Names:
InChIKey: RKBWGDLFVFDNGK-AWEZNQCLSA-N
SMILES: CCc3ccc(c1ncn([C@@H](C)C(=O)O)c1c2ccccc2)cc3

Received at FYIcenter.com on: 2023-08-13

Molecule ID: FYI-1004111 Edit

Molecule Structure InChIKey: RKBWGDLFVFDNGK-AWEZNQCLSA-N

Molecule Structure SMILES String: CCc3ccc(c1ncn([C@@H](C)C(=O)O)c1c2ccccc2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004111
FYIcenter.com

 24 26  0  0  1  0  0  0  0  0999 V2000
    8.4517    9.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0594    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4900    8.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976    8.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3128    7.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7817    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5448    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    4.6965    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  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  9  1  0  0  0  0
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 15 14  1  0  0  0  0
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 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004111-3D
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
    3.8300    0.8977   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471    0.1197    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.1201    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169   -1.0683    2.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0712   -2.2278    3.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -3.4584    2.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -4.6387    3.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1265   -4.8984    4.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6767   -6.0124    4.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -6.5095    3.9757 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2407   -7.7999    4.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6475   -8.1712    5.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4531   -8.9611    3.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8972  -10.1046    3.4666 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486   -8.6924    2.9389 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6063   -5.6228    2.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4723   -5.7327    1.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6608   -6.9374    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329   -7.0019   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9713   -5.8437   -0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7783   -4.6290   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0761   -4.5842    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -3.5137    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1035   -0.1632   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.7642    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4599   -6.5046    5.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1696   -7.7010    3.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -8.3989    6.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2147   -7.3646    5.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1623   -3.7111   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9583   -3.6137    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9261   -2.4276   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  6  0  0  0
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 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
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 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-25, 2592👍, 0💬