Molecule FYI-1005755

A

Molecule Summary:

ID: FYI-1005755
Names:
InChIKey: STECJAGHUSJQJN-USLFZFAMSA-O
SMILES: C[NH+]1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

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

Molecule ID: FYI-1005755 Edit

Molecule Structure InChIKey: STECJAGHUSJQJN-USLFZFAMSA-O

Molecule Structure SMILES String: C[NH+]1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1005755
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   12.2916   -0.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9189   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -1.7724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4114    1.3767    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.3063   -1.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6483   -0.2241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9336   -0.5718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6748    0.3941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6619   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432    0.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8848   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3069    2.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2118   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458   -0.5476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9870   -1.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7976    1.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0904    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    1.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0943   -1.7464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8604    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536   -1.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4548    1.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778    1.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0465   -1.8528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2210   -1.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6354    0.3188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2622    0.8162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4699   -0.2764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6903    2.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2421    2.9879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    2.4361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842   -0.9861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6046   -1.5676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410   -2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964    1.2858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123   -0.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2509    2.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668    0.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  7  1  1  1  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  1  0  0  0  0
  9 26  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005755-3D
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   -5.1856   -1.5267    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    0.7417    0.7729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8031   -1.1234   -0.0791 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634    2.9586    0.0374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    0.7398   -0.7914 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.7910   -1.6097   -0.1302 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8299    1.0425 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2347   -0.6009   -1.1093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0140    0.6247    0.7338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7437   -0.3464   -0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068    1.0116    1.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052    0.0891    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    1.0089   -1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436    0.0168    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138    0.8415    0.5535 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0179    2.1564   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    0.0349    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -0.7117    1.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    0.0725   -1.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098   -1.4513    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   -0.6673   -1.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903   -1.4291   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2637   -2.5404   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1347   -1.1701    2.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -0.8515   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7901    1.3084    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2802    1.5168   -1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2137   -1.2765   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3481    0.4120   -1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    2.0552    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5674    0.9697    2.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729   -0.8099    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5610    1.9806   -1.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9667    1.0459   -2.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9187    0.2258   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1882    1.0849    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427    2.7342    0.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9103    2.0254   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087   -0.7372    2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144    0.6262   -1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955    3.1106    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.0454    1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089   -0.6558   -2.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712   -2.0064   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 1356👍, 0💬