Molecule FYI-1003007

A

Molecule Summary:

ID: FYI-1003007
Names:
InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N
SMILES: CC(C)NCC(O)COc2cccc3[nH]c1ccccc1c23

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003007 Edit

Molecule Structure InChIKey: BQXQGZPYHWWCEB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)NCC(O)COc2cccc3[nH]c1ccccc1c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003007
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.4483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    1.2789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.5579    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
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 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 15  1  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
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003007-3D
FYIcenter.com

 44 46  0     1  0  0  0  0  0999 V2000
   -0.8669    1.2088   -1.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.4622   -2.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.3470    0.8906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502   -0.4454    0.8586 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    0.8216   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127    0.7236   -1.3260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6364   -0.5123   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    1.3309    0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0765   -0.6051   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590   -0.7790    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1544    1.6437   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569    1.7521   -0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -1.7309    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189    2.6224    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955    2.9374    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472   -1.5194   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242   -2.0030    0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137    3.4174    0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3449   -1.5444    3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -2.3946    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7003   -2.7485   -1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.9846   -0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2114    1.1451   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1004   -1.0231   -0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0586    0.4391    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1492   -0.0051    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0125    2.9976    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    3.6208   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.3530   -1.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748   -2.1876    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    4.4280    1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118   -2.5093    3.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5545   -0.9109    3.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3095   -1.0782    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006   -2.8044    0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6674   -3.2455    1.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939   -1.7074    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495   -3.5257   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117   -3.9461   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.1326   -2.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 44  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  2  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
$$$$

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2023-05-31, 3132👍, 0💬