Molecule FYI-1002289

A

Molecule Summary:

ID: FYI-1002289
Names:
InChIKey: RFPBQTDERMKLMT-UHFFFAOYSA-N
SMILES: CC1(C)C=Cc3c(O1)c(CO)cc4c2ccccc2[nH]c34

Received at FYIcenter.com on: 2023-02-21

Molecule ID: FYI-1002289 Edit

Molecule Structure InChIKey: RFPBQTDERMKLMT-UHFFFAOYSA-N

Molecule Structure SMILES String: CC1(C)C=Cc3c(O1)c(CO)cc4c2ccccc2[nH]c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1002289
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    2.8798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    4.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1535    5.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3305    6.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3687    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  7  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 21 16  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002289-3D
FYIcenter.com

 38 41  0     0  0  0  0  0  0999 V2000
   -2.9500   -0.3588   -0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3843   -3.1907    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    1.5729    0.1084 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369    0.9045   -0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    0.6367    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.7746   -0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -0.6106   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -0.3803   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -1.6333   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6282   -0.3948   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    2.1309    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -1.7624   -0.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.9770    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257    2.0797    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436    1.0434   -1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.7833    1.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8115   -2.8718   -0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -1.2440   -0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1103    1.5472    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   -0.6895   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2094    0.6861    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    3.1001    0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -2.7403   -0.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    2.9788    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4477    2.5681    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1681    1.9423   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9486    1.0873   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2014    0.1720   -1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721    0.6384    2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1213    1.6706    1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1560   -0.0925    1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -2.7327   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -3.7247   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -2.3190   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    2.6187    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050   -1.3407   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2139    1.0974    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199   -3.9927    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2023-03-17, 723👍, 0💬