Molecule FYI-1007122

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A

Molecule Summary:

ID: FYI-1007122
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-1007122 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-1007122
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-1007122-3D
FYIcenter.com

 37 38  0  0  1  0  0  0  0  0999 V2000
    1.0343    0.2481   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    0.4232    0.2881 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -0.4833    1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.7830    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1579   -2.7170    2.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -4.1433    2.2559 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4238   -4.1810    3.6856 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327   -4.7294    0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9393   -4.7753   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -6.1501    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -2.2898    2.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0221   -3.1329    3.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283   -2.6958    4.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3858    4.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994   -0.8952    5.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8781   -0.5220    3.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7684   -0.9463    2.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -0.0801    1.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5071    1.2180    1.6496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    1.0787   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    0.2807    0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.6740   -0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5981   -2.0946    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4028   -4.8352    2.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -3.2097    3.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -4.1032    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7479   -5.4853    0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -3.8006   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -5.0931   -1.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -6.8496    1.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -6.5161    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   -6.1852    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -4.1652    3.9394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6335   -3.3871    5.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322   -1.5916    5.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2327    0.5043    3.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.2792    1.8311 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, 369👍, 0💬