Molecule FYI-1005824

A

Molecule Summary:

ID: FYI-1005824
Names:
InChIKey: BXBVDCGJVFJEGV-UHFFFAOYSA-N
SMILES: CCOC(=O)c2ccc(NC(=S)N1CCC(C(N)=O)CC1)cc2

Received at FYIcenter.com on: 2023-11-17

Molecule ID: FYI-1005824 Edit

Molecule Structure InChIKey: BXBVDCGJVFJEGV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c2ccc(NC(=S)N1CCC(C(N)=O)CC1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005824
FYIcenter.com

 23 24  0  0  0  0  0  0  0  0999 V2000
   15.7616    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
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 13 11  1  0  0  0  0
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 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 22  9  1  0  0  0  0
 23 22  2  0  0  0  0
 23  6  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005824-3D
FYIcenter.com

 44 45  0     0  0  0  0  0  0999 V2000
    2.9301    3.5409   -0.4123 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025   -2.9325    0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9443   -0.4844    0.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0817   -1.5954   -1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    0.9881   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5865    2.4719    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650   -2.9226   -0.6233 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1449   -1.1493    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579   -0.6750    1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241   -0.0699   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571   -0.0174    0.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780    0.5550   -0.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8134   -2.4117    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9102    2.2487   -0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577    1.6626   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    0.7503   -1.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6432    1.8018    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -0.0464   -1.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706    1.0051    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7956    0.0810   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9709   -0.7502   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1546   -1.2427    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0999   -0.8080    1.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8561    1.3409   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -0.1992   -1.5961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3819    3.3815    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939   -2.5144   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549   -3.7727   -1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2696    0.6497   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310    2.5181    1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6942   -0.7567   -2.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048    1.1385    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -2.3086    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0376   -1.3686    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
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  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 13  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

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2023-11-23, 767👍, 0💬