Molecule FYI-1001109

Home > Molecule

A

Molecule Summary:

ID: FYI-1001109
SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(S(C)(=O)=O)C=N3)CC21C

Received at FYIcenter.com on: 2022-01-07

Molecule ID: FYI-1001109 Edit

Molecule Structure SMILES String: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(C3=CC=C(S(C)(=O)=O)C=N3)CC21C

Download SDF Download SVG Structure in 2D SDF:

FYI-1001109
FYIcenter.com

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.1943    9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9780   11.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7619    9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9256    8.8968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4790    9.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393    8.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415    7.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    6.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4339    6.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9396    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5057    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8189    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    4.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    5.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    5.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0604    4.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662    2.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9398    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8795    1.4598    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    2.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358    0.5202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3738    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4341    4.8826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    6.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    8.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577    8.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  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
 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
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  2  0  0  0  0
 19  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  2  0  0  0  0
 28 25  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  2  0  0  0  0
 30 21  1  0  0  0  0
 31 20  1  0  0  0  0
 32 31  1  0  0  0  0
 32  8  1  0  0  0  0
 32  4  1  0  0  0  0
 33 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001109-3D
FYIcenter.com

 64 68  0  0  1  0  0  0  0  0999 V2000
    1.5844    1.8359    0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.6470    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871   -0.1387    1.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    0.3882   -0.8520 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0498    0.5549   -1.7754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4948   -1.1662   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6962   -1.3369   -1.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049   -0.0178   -2.3572 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9598    0.3796   -3.6651 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8358   -0.3485   -4.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2757   -1.7157   -4.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5372   -1.5945   -5.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407   -2.6664   -6.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   -2.6729   -7.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0019   -3.6927   -7.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4645   -1.3526   -7.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6946   -0.5632   -6.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -0.3551   -5.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1301    0.6671   -4.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7826    1.9241   -3.7459 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7764    2.9089   -4.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8971    3.1047   -5.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1852    3.2706   -6.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    3.2697   -5.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9150    2.9691   -5.9433 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5654    4.5668   -6.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6709    2.3901   -4.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7946    2.2755   -7.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0567    3.2791   -3.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8165    3.1713   -3.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405    2.4119   -2.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4866    1.1180   -1.3658 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3572    1.3368   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928    1.7773    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    1.8134   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.7435    0.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.2454   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6995   -1.8112   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -1.5287    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7367   -2.1927   -2.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -1.4523   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859   -0.0422   -2.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4326    1.3324   -3.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    0.1883   -5.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905   -0.3444   -3.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -2.2100   -5.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -2.2994   -3.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.5381   -6.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8177   -0.8011   -8.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4160   -1.5651   -8.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1708    0.3847   -6.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4008   -1.1367   -5.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5815    1.3847   -3.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    2.9558   -6.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3355    3.2659   -7.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6429    5.1138   -5.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9034    5.0739   -6.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5559    4.4409   -6.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.2775   -3.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384    2.9532   -2.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    3.1629   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    1.8534   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990    0.4149    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153    1.9914    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 32  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 12  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  2  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 29 30  2  0  0  0  0
 29 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-04-13, 919👍, 0💬