Molecule FYI-1006080

A

Molecule Summary:

ID: FYI-1006080
Names:
InChIKey: WTQYWNWRJNXDEG-UJDPBXBYSA-N
SMILES: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3

Received at FYIcenter.com on: 2023-11-25

Molecule ID: FYI-1006080 Edit

Molecule Structure InChIKey: WTQYWNWRJNXDEG-UJDPBXBYSA-N

Molecule Structure SMILES String: CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006080
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
   10.1827   -0.3173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    0.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8864   -1.2185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8060    3.0061    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2838    1.0576    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5426    2.0235    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    0.5488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9415    1.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0628    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094    1.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2337    0.7511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3060    3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807   -0.9177    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0070   -1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146   -0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -2.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5994   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -3.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6597   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3666    0.4431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9119    2.5215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2842    0.0738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355    1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569   -0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4794   -0.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5043    2.3324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    1.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7803    1.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960    4.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.5622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8027   -0.3173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -0.3071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046    0.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557   -2.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5924   -1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744   -3.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -3.4414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -4.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  1 36  1  0  0  0  0
 12  2  1  1  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006080-3D
FYIcenter.com

 45 47  0     1  0  0  0  0  0999 V2000
    2.9663   -1.9785    1.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2157    0.6410   -0.5917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8551   -0.7485    0.9004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013    3.1956    0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2425    0.7053   -0.3687 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.6556    0.2552    0.9089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7925   -0.3353   -1.3134 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9362   -1.2544    0.9281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9560   -1.6585   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.6167    0.8412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.0285   -1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.0392   -0.3490 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6965    0.8334   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717    0.1825    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1027    1.0112   -0.2513 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3663    0.1669   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884    2.2465    0.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8022   -0.5076   -1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897    0.0671    0.9890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -1.2820   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2488   -0.7072    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6848   -1.3816   -0.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.7596    1.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -0.3291   -2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -1.4540    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -2.3962   -0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9317   -2.1010   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.3333    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.7085    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    0.9490   -2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -0.7549   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -1.0922   -0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    1.5945    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.1763   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175   -0.0953   -0.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1755   -2.9236    1.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9767    1.3531   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.9952    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631    2.7392    0.5703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.4401   -2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    0.5635    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    3.9593    0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3005   -1.8079   -2.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8100   -0.7887    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5868   -1.9854   -0.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 36  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 17  1  0  0  0  0
  4 42  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  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 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1055👍, 0💬