Molecule FYI-1007146

A

Molecule Summary:

ID: FYI-1007146
Names:
InChIKey: BUFWHMZRDQVZDM-UHFFFAOYSA-N
SMILES: CC(C)c3c(c1ccc(O)cc1)oc2cc(Cl)cc(O)c2c3=O

Received at FYIcenter.com on: 2024-02-03

Molecule ID: FYI-1007146 Edit

Molecule Structure InChIKey: BUFWHMZRDQVZDM-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)c3c(c1ccc(O)cc1)oc2cc(Cl)cc(O)c2c3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1007146
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   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
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   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
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 17 18  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007146-3D
FYIcenter.com

 38 40  0  0  0  0  0  0  0  0999 V2000
    0.9814    0.2754   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.0556   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240    0.5826   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.2697    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850   -0.6273    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -2.0491    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847   -2.5153    1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472   -3.8183    0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -4.6524    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -5.9152    0.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864   -4.2158    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -2.9160    1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -0.3434    3.3901 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    0.9549    3.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    1.1877    5.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.4833    5.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    2.7766    7.2712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    3.5502    4.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    3.3113    3.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024    4.3729    2.8091 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    2.0089    3.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302    1.6930    1.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    2.5620    0.9324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6186   -0.0763   -1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785    1.3488   -0.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3846   -0.2166    0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.1348   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    1.6720   -1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.2065   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826    0.3349   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390   -1.8540    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7503   -4.1524    0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907   -6.0750   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -4.8769    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -2.5713    2.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6332    0.3601    5.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    4.5569    5.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0332    5.1993    3.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 16  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-02-11, 1902👍, 0💬