Molecule FYI-1002510

A

Molecule Summary:

ID: FYI-1002510
Names:
InChIKey: MKLLTWSSCWXGBC-CGIDYGBMSA-N
SMILES: C=CCN/C(=C(S)/C=O)N(/C=C(\\C=C\\c1ccccc1)/C(=O)OC)\\C(C)=C/2CCCCC2

Received at FYIcenter.com on: 2023-04-05

Molecule ID: FYI-1002510 Edit

Molecule Structure InChIKey: MKLLTWSSCWXGBC-CGIDYGBMSA-N

Molecule Structure SMILES String: C=CCN/C(=C(S)/C=O)N(/C=C(\C=C\c1ccccc1)/C(=O)OC)\C(C)=C/2CCCCC2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002510
FYIcenter.com

 32 33  0  0  0  0  0  0  0  0999 V2000
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  5  4  1  0  0  0  0
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  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
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 14 13  1  0  0  0  0
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 16 15  1  0  0  0  0
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 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
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 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
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 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002510-3D
FYIcenter.com

 64 65  0  0  0  0  0  0  0  0999 V2000
    3.2180    4.1090    1.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810    4.0900    2.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    3.1154    3.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.3091    2.4721 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    0.9118    2.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3232    0.0746    2.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6800    0.5789    2.0883 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.4085    2.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -2.2336    2.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    0.3984    1.9820 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9002   -0.0848    0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6657    5.2968    0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0878    6.5584    1.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4424    6.8046    1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    5.7793    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9419    4.5149    0.6373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7681   -0.4568   -1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3255   -1.5831   -1.6473 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525    0.0778   -2.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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  3 37  1  0  0  0  0
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 32 64  1  0  0  0  0
M  END
$$$$

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2023-04-26, 1276👍, 0💬