Molecule FYI-1009995

A

Molecule Summary:

ID: FYI-1009995
Names:
InChIKey: SOXXAFVUSIMAGB-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)cc(O)c1Oc2cc(C)cc(O)c2C(=O)O

Received at FYIcenter.com on: 2024-05-24

Molecule ID: FYI-1009995 Edit

Molecule Structure InChIKey: SOXXAFVUSIMAGB-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)c1cc(OC)cc(O)c1Oc2cc(C)cc(O)c2C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1009995
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    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
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    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
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 O   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
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  6  1  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  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 10  1  0  0  0  0
 22  5  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009995-3D
FYIcenter.com

 41 42  0     0  0  0  0  0  0999 V2000
    0.3423    0.1284    1.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9873    0.5456   -0.2889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    0.4282   -0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9631    2.5556    1.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572   -2.9319   -0.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    0.3707    2.6588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0668   -2.5586    0.8541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1367   -0.6533    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.3565    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759    0.2267    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    0.2710    0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    0.9002   -2.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.8932    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    0.6678   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545    0.5035   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    1.4538    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    0.8181   -1.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189   -0.7862   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6721    0.4408    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9773    1.5609    0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.2348   -3.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078   -2.1840    0.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0908   -0.0578    1.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5930    1.8297   -0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9899   -4.2271   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    0.7458   -1.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338    0.9973   -2.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -1.6463   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4445    1.9485   -3.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0676    1.6961   -4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    0.3280   -4.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0547    2.2969    1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763    0.6195   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5991    2.1589    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6386    1.7295   -0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    2.5677   -0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5459    0.1462    3.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034   -4.8480   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -4.1340   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -4.6969   -1.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 23  1  0  0  0  0
  6 38  1  0  0  0  0
  7 22  2  0  0  0  0
  8 23  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 154👍, 0💬