Molecule FYI-1012573

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A

Molecule Summary:

ID: FYI-1012573
Names:
InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N
SMILES: CCCC(=O)Oc2ccc1c(C)cc(=O)oc1c2

Received at FYIcenter.com on: 2024-09-23

Molecule ID: FYI-1012573 Edit

Molecule Structure InChIKey: WKPUJZVCZXWKCK-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCC(=O)Oc2ccc1c(C)cc(=O)oc1c2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012573
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    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
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    6.3000    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
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    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  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 17 10  1  0  0  0  0
 18 17  2  0  0  0  0
 18  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012573-3D
FYIcenter.com

 32 33  0     0  0  0  0  0  0999 V2000
   -2.1823   -1.6200    0.2267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1407    0.2346    1.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -0.0057   -1.2518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2483   -2.5242   -0.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.7966    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.4738    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3055    0.9207   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    0.4137    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040    1.8854    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -0.1612    0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0246   -0.6800    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -0.4196   -0.7572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3422    1.6944    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0591   -0.1866   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920    2.2728   -0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    0.0235   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910   -0.6371   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -1.5336   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056    0.7452    0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4228   -1.0100    1.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    2.9007   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.6827    0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    0.4276   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -1.3009   -1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    2.5546    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1145   -0.1320   -0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    2.7415   -1.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7937    2.9294    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9595    2.2132   -0.8322 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    0.2412    0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8443   -1.5014    0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4641   -0.8191   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
$$$$

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2024-10-14, 1138👍, 0💬