Molecule FYI-1005326

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A

Molecule Summary:

ID: FYI-1005326
Names:
InChIKey: SQKDSEMCRZVBOB-UHFFFAOYSA-N
SMILES: CC(C)C1=CC2CCC12NC3c4cc(O)c3cc4O

Received at FYIcenter.com on: 2023-10-25

Molecule ID: FYI-1005326 Edit

Molecule Structure InChIKey: SQKDSEMCRZVBOB-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C1=CC2CCC12NC3c4cc(O)c3cc4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1005326
FYIcenter.com

 19 22  0  0  0  0  0  0  0  0999 V2000
    3.3271    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9830    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    5.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068    4.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568    3.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    3.1833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9198    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    4.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8700    5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    6.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    4.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6758    3.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5404    1.7608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1251    7.5420    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  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  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  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005326-3D
FYIcenter.com

 38 41  0  0  1  0  0  0  0  0999 V2000
    1.1179    0.7043   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.3568   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    0.8731    1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740   -1.1496   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9971   -1.7089   -0.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8504   -2.9228   -0.0793 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3546   -4.0895   -0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -3.7698   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3914   -2.4440    0.2058 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0596   -2.3530    1.6337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6474   -2.7043    1.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.7911    1.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5993   -2.7079    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2341   -3.2147    2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090   -4.1561    3.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -2.5985    3.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -1.2441    3.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4710   -0.7051    2.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799    0.2291    2.2165 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8397    1.6981   -0.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976   -0.0215   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152    0.7324   -1.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8826   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    0.1852    1.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    1.8442    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0038    1.0046    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335   -1.3180   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461   -3.0931    0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -5.0655   -0.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781   -4.0015   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -4.5821    0.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -3.7001   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6320   -2.9412    2.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239   -3.7492    1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -2.9146    1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -4.4891    3.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -0.6593    4.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6788    0.4157    3.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-02, 1188👍, 0💬