Molecule FYI-1002395

A

Molecule Summary:

ID: FYI-1002395
Names:
InChIKey: WHZSJYBTVUJQRU-UHFFFAOYSA-N
SMILES: COC(=O)C4CC3c1ccccc1Oc2ccccc2C3C4C(=O)c5ccccc5

Received at FYIcenter.com on: 2023-03-13

Molecule ID: FYI-1002395 Edit

Molecule Structure InChIKey: WHZSJYBTVUJQRU-UHFFFAOYSA-N

Molecule Structure SMILES String: COC(=O)C4CC3c1ccccc1Oc2ccccc2C3C4C(=O)c5ccccc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002395
FYIcenter.com

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.2930    6.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014    5.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676    4.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    5.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689    3.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8970    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    2.7236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1783    2.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5034    3.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5315    4.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1837    2.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1557    1.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8155    1.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4267    5.4201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2679    6.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278    5.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8998    6.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118    8.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    8.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5800    7.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4154    4.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 30 16  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002395-3D
FYIcenter.com

 52 56  0  0  1  0  0  0  0  0999 V2000
    0.5276    0.6035    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7361    1.2140    0.9283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531    0.3789    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478   -0.8323    1.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    1.2401    2.0651 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1602    1.4717    3.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9363    0.5058    4.5028 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9509    1.1313    5.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1405    2.5115    5.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1610    3.0477    6.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    2.2102    7.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7841    0.8341    7.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8016    0.2960    6.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.0814    6.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704   -1.7748    5.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8353   -2.9411    5.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1208   -3.8145    4.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6162   -3.5713    2.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595   -2.4211    2.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074   -1.4957    3.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6863   -0.3894    3.4873 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1453    0.6961    2.4934 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4537    0.7343    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0216   -0.2554    1.2330 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    2.0681    1.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5447    2.1610    1.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    3.3936    1.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    4.5416    1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616    4.4566    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    3.2316    1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1260    1.2247   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976    0.5992    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -0.4116    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8934    2.1347    1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.2098    3.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    2.5333    3.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005   -0.0579    5.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.2200    5.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3241    4.1225    6.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7516    2.6293    7.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3901    0.1773    7.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970   -3.1791    6.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7115   -4.7143    4.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -4.2526    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -2.2530    1.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.9774    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5061    1.4973    3.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020    1.2811    2.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2798    3.4602    1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    5.4954    1.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6170    5.3442    0.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4447    3.2194    0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-13, 2081👍, 0💬