Molecule FYI-1003729

A

Molecule Summary:

ID: FYI-1003729
Names:
InChIKey: VBJVDRIRWDZHAO-UHFFFAOYSA-N
SMILES: COc4c(NC(=O)Nc2ccc1[nH]c(Cl)nc1c2)ccc3OC(C)(C)C=Cc34

Received at FYIcenter.com on: 2023-07-24

Molecule ID: FYI-1003729 Edit

Molecule Structure InChIKey: VBJVDRIRWDZHAO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc4c(NC(=O)Nc2ccc1[nH]c(Cl)nc1c2)ccc3OC(C)(C)C=Cc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1003729
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.6746    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    0.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0787    1.9124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    3.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  5  1  0  0  0  0
  7  6  2  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  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  4  1  0  0  0  0
 14  2  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  1  0  0  0  0
 26 19  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003729-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.1312   -0.2926   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5075   -0.0134   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    1.1653    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115    1.5442   -0.4485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6383    0.7875   -1.5580 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186    0.3756   -1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725   -0.0767   -2.9672 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7828    0.3654   -0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0812   -0.1840   -0.8545 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9582    0.1829   -1.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2415   -0.3697   -1.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811   -1.3332   -1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6983   -2.1091   -0.8541 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4702   -2.9052    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6546   -4.0306    0.6712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -2.6921    0.7898 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348   -1.7134    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -1.1113    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    2.6882   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281    3.4482    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    3.0397    1.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    3.8383    2.8321 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978    3.2287    3.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5294    2.5654    4.8598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    4.3761    4.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    2.2202    3.4964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409    1.6104    2.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6565    1.9072    1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8430   -1.0433   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    0.5902   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -0.7541    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9253    0.3145   -2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    0.2212    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6519    0.9267   -2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195   -0.0743   -2.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5258   -2.1192   -1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7852    3.0119   -0.6933 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    4.3481    1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0807    1.7750    4.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581    2.1206    5.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    5.1269    5.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    4.0245    5.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986    4.8986    4.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    1.9681    4.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    0.9017    2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

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2023-07-29, 1701👍, 0💬