Molecule FYI-1007123

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A

Molecule Summary:

ID: FYI-1007123
Names:
InChIKey: HMJKPDDCXWGOAP-UHFFFAOYSA-N
SMILES: COc2cc(C(S)C(C)C)c1ccc(O)cc1c2O

Received at FYIcenter.com on: 2024-02-01

Molecule ID: FYI-1007123 Edit

Molecule Structure InChIKey: HMJKPDDCXWGOAP-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(C(S)C(C)C)c1ccc(O)cc1c2O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007123
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    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
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    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  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
 12 10  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14 13  2  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007123-3D
FYIcenter.com

 37 38  0  0  1  0  0  0  0  0999 V2000
    0.8818   -0.1119   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    0.1574   -0.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    1.1517    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5185    1.5955    1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    2.5463    2.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    2.9726    3.7018 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.7370    4.4380    3.5241 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953    1.8632    4.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.6853    4.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    2.3697    5.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399    3.1221    1.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    4.1141    2.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614    4.6766    1.6016 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6599    4.2715    0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    4.8024   -0.3764 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    3.3096   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7856    2.7011    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    1.6980   -0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3249    1.2211   -1.5427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.8688   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    0.7856   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.5284    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6364    1.1815    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    3.3144    4.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.8436    2.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885    1.4769    4.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428    0.9968    5.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5075    0.2571    3.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   -0.1192    5.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    2.7764    6.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5500    6.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0027    3.1426    5.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0503    4.4892    3.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9544    5.4290    2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1298    5.4849    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482    3.0579   -1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2850    1.2668   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
$$$$

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2024-02-11, 1351👍, 0💬