Molecule FYI-1003413

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A

Molecule Summary:

ID: FYI-1003413
Names:
InChIKey: WJAOHEPEBANKEO-UHFFFAOYSA-N
SMILES: COc2cc(C(=O)Oc1ccccc1)cc(OC)c2OC

Received at FYIcenter.com on: 2023-06-14

Molecule ID: FYI-1003413 Edit

Molecule Structure InChIKey: WJAOHEPEBANKEO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(C(=O)Oc1ccccc1)cc(OC)c2OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1003413
FYIcenter.com

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.6374    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003413-3D
FYIcenter.com

 37 38  0     0  0  0  0  0  0999 V2000
    4.3791    0.3605   -0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6153    2.4932   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -2.2296   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.4463   -0.3412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172   -1.5349    0.8628 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018   -0.3211    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    0.1363   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1557    1.2131   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5562   -1.1691   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862    0.9845    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.3979    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1256   -0.5599    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2493    0.2807   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    0.8328    0.8324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9009   -0.4289   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.4326   -1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.1364    1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9333   -2.6996    1.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2888    0.6667    0.9300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2825   -0.5949   -1.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9764   -0.0472   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    1.8393    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183   -2.4195    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    1.3888    1.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608   -0.8547   -2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4321    1.2578   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303   -0.5110   -2.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9719    0.6149   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7496    2.5908    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0724    3.2146    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097    4.1442    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242   -3.0476    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -1.9120    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -3.5397    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8291    1.0933    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8178   -1.1508   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0520   -0.1766    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2023-07-01, 2767👍, 0💬