Molecule FYI-1007745

A

Molecule Summary:

ID: FYI-1007745
Names:
InChIKey: XGXXYOXMLNPRGM-UHFFFAOYSA-N
SMILES: COc1ccc(Cl)cc1C(=O)NCC(O)C(=O)N(C)C

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007745 Edit

Molecule Structure InChIKey: XGXXYOXMLNPRGM-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1ccc(Cl)cc1C(=O)NCC(O)C(=O)N(C)C

Download SDF Download SVG Structure in 2D SDF:

FYI-1007745
FYIcenter.com

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    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
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 O   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  6  1  0  0  0  0
  9  8  2  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
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 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007745-3D
FYIcenter.com

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.0539    0.4164    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    0.0146    0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403    0.4459   -0.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    1.6268   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5768    2.0778   -2.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    1.3562   -3.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583    1.9360   -4.3975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.1820   -2.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -0.2874   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7353   -1.5713   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.1306   -1.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682   -2.0843    0.2987 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -3.3029    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572   -3.0459    2.2077 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6046   -2.1736    3.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6576   -4.3898    2.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -5.4554    2.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5022   -4.3510    3.9753 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -3.1433    4.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8632   -5.5987    4.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5809   -0.0995    1.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380    0.1205   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549    1.4907    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9614    2.2377   -1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3036    3.0009   -3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9301   -0.3683   -2.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -1.5402    0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787   -3.9991    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733   -3.7323    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695   -2.5508    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.6361    3.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8134   -2.2349    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1442   -3.2389    4.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6712   -3.0564    5.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4286   -6.4725    4.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089   -5.5661    5.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528   -5.6981    4.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
$$$$

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2024-03-23, 798👍, 0💬