Molecule FYI-1006270

A

Molecule Summary:

ID: FYI-1006270
Names:
InChIKey: WDOGQTQEKVLZIJ-WAYWQWQTSA-N
SMILES: COc2ccc(/C=C\\c1cc(OC)c(OC)c(OC)c1)cc2OP(=O)(O)O

Received at FYIcenter.com on: 2023-12-07

Molecule ID: FYI-1006270 Edit

Molecule Structure InChIKey: WDOGQTQEKVLZIJ-WAYWQWQTSA-N

Molecule Structure SMILES String: COc2ccc(/C=C\c1cc(OC)c(OC)c(OC)c1)cc2OP(=O)(O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1006270
FYIcenter.com

 48 49  0  0  0  0  0  0  0  0999 V2000
   13.9326    8.4235    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    3.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    3.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    1.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844    9.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844    5.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3811    7.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7688    9.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964    6.9753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911    9.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    9.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    8.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    6.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    5.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844    4.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5890    6.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    6.4334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    8.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6911   10.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878   10.2966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    6.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    4.8781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163    5.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795    3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    4.7611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0694    5.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2760    1.7958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    0.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475    4.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4844    3.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5212    4.2426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2790    8.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8057    9.8718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  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 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006270-3D
FYIcenter.com

 48 49  0     0  0  0  0  0  0999 V2000
   -1.4866    2.7023    0.8337 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.1663    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.5640   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    0.4710   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    1.6979    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    0.1522   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    4.1304    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.3352    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    2.6963    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.5187    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -1.6465    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.8809   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5035    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.1678    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.2097   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -0.1854   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -2.2280    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.2808    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.2628    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    0.3456    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -2.4220    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -0.4299   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.8138   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.7952    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.8867   -3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    1.8772   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.2954   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.6873   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.2232    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -2.7237    2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.8532    3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.3178    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -3.5018    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -2.4240   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.7004    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    0.1094    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.3321    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    0.1882   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.2794   -4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.0668   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.1764   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    2.4168   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    2.1484   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.7851   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.9168   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.6852   -3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    4.9388    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    2.7778    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 23 34  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 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-14, 1418👍, 0💬