Molecule FYI-1011370

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A

Molecule Summary:

ID: FYI-1011370
Names:
InChIKey: XUOCLOJWCPUKCS-UHFFFAOYSA-N
SMILES: O=C(O)CCc1cccc(C(=O)O)c1

Received at FYIcenter.com on: 2024-08-05

Molecule ID: FYI-1011370 Edit

Molecule Structure InChIKey: XUOCLOJWCPUKCS-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)CCc1cccc(C(=O)O)c1

Download SDF Download SVG Structure in 2D SDF:

FYI-1011370
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1602    7.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    8.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    8.8630    0.0000 O   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
    3.6374    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0891    2.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011370-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
    4.6819   -0.7171   -1.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.4840    1.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3218   -0.6420   -0.3556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -2.3229    0.1793 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236    0.2643    0.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2103    0.6058    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.0776   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7577   -0.3973    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429    1.9286    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790   -0.0777    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    2.2483   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4323    1.2451   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -0.4500   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -1.1234   -0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    1.0985    1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6363   -0.5762    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433   -0.9243   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    0.7840   -1.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -1.4267    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6024    2.7190    0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7387    3.2785   -0.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487    1.5383   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5970   -0.9447   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -1.3548   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
$$$$

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2024-08-14, 1202👍, 0💬