Molecule FYI-1002215

A

Molecule Summary:

ID: FYI-1002215
Names:
InChIKey: BQJCRHHNABKAKU-UHFFFAOYSA-N
SMILES: CN4CCC23c1c5ccc(O)c1OC2C(O)C=CC3C4C5

Received at FYIcenter.com on: 2023-02-05

Molecule ID: FYI-1002215 Edit

Molecule Structure InChIKey: BQJCRHHNABKAKU-UHFFFAOYSA-N

Molecule Structure SMILES String: CN4CCC23c1c5ccc(O)c1OC2C(O)C=CC3C4C5

Download SDF Download SVG Structure in 2D SDF:

FYI-1002215
FYIcenter.com

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.5835    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3890    3.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    4.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    4.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    3.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8031    4.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2421    5.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    6.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    5.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2186    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1476    7.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0990    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9763    6.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9874    4.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0757    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2229    3.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2198    2.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0328    1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781    2.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8017    3.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9616    2.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6497    4.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5835    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9402    0.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5263    4.1416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2200    2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3968    1.6248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1462    6.0755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8735    6.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7515    6.5759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 16  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
  6 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  4 28  1  0  0  0  0
 13 29  1  0  0  0  0
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 20 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002215-3D
FYIcenter.com

 40 44  0     1  0  0  0  0  0999 V2000
   -2.0231    0.4462   -1.2035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    3.6136   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -1.8730   -0.5527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937   -0.1595   -0.5329 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.3132    0.6748   -0.6323 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3190    1.2635    0.3630 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3296    0.1222    0.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9905    1.4571   -0.8870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0679    0.3075   -1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3151   -0.5509   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349   -1.1229    1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725   -0.6133   -1.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2734   -1.4444    0.8081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023    2.2853    0.3235 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6617    1.9047    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -0.6565   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5923    2.3737    1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2411   -1.0359   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.5468    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3917   -1.7432   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079   -2.7021    0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8781    2.0783   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    0.5181    1.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8832   -0.6365   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2514    2.0431    2.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    2.8563    2.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532   -2.0708   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8794   -1.0420   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867   -3.2850    1.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1792    4.1003    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8936   -1.1074   -1.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 39  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
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 16 20  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
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 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
$$$$

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2023-02-28, 679👍, 0💬