Molecule FYI-1005051

A

Molecule Summary:

ID: FYI-1005051
Names:
InChIKey: BIIVYFLTOXDAOV-RGUGMKFQSA-N
SMILES: CN4CCC(c2c(O)cc(O)c3c(=O)cc(c1ccccc1Cl)oc23)[C@H](O)C4

Received at FYIcenter.com on: 2023-10-11

Molecule ID: FYI-1005051 Edit

Molecule Structure InChIKey: BIIVYFLTOXDAOV-RGUGMKFQSA-N

Molecule Structure SMILES String: CN4CCC(c2c(O)cc(O)c3c(=O)cc(c1ccccc1Cl)oc23)[C@H](O)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005051
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    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
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   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
    2.4248    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 O   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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  1  0  0  0  0
  6  8  1  1  0  0  0
  9  5  1  1  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  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
 19 18  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 28 10  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005051-3D
FYIcenter.com

 48 51  0     1  0  0  0  0  0999 V2000
   -2.2818   -1.4913   -2.5591 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0446    2.3748   -2.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985   -0.4090    0.1597 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.0567    0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841   -2.6783    0.0852 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955   -3.9616    0.1066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345    3.5430    0.2684 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    2.1035    0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2199    2.2654   -1.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2827    2.2177    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    3.5296   -0.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5650    3.4907    1.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9228    0.8115    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.4232    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    4.7292    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.8616    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172   -1.6017    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0601   -0.3195    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.5558    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3066   -2.8895    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7717   -1.6212    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1686   -2.8205    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -1.4909    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -1.4250   -0.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674   -1.4347    1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919   -1.3025   -0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2546   -1.3125    1.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168   -1.2464    0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    2.9538    0.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    1.4100   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478    2.2304    2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3908    1.3686    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    4.4218   -1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3079    3.5642   -1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    3.4932    2.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0896    4.3712    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9716    4.7457   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7088    5.6589    0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9160    4.7163    1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    2.4811   -3.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -0.2831    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -3.7539    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307    1.8942    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284   -3.4727    0.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2890   -1.4830    2.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -1.2497   -1.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7412   -1.2681    2.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969   -1.1510    0.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
$$$$

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2023-10-27, 1763👍, 0💬