Molecule FYI-1006504

A

Molecule Summary:

ID: FYI-1006504
Names:
InChIKey: BMZNJXNZRBHZHX-STYNFMPRSA-M
SMILES: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C.[Na+]

Received at FYIcenter.com on: 2023-12-29

Molecule ID: FYI-1006504 Edit

Molecule Structure InChIKey: BMZNJXNZRBHZHX-STYNFMPRSA-M

Molecule Structure SMILES String: CC(C)c2c(CC[C@@H](O)C[C@@H](O)CC(=O)[O-])c(c1ccc(F)cc1)cn2C(C)C.[Na+]

Download SDF Download SVG Structure in 2D SDF:

FYI-1006504
FYIcenter.com

 30 30  0  0  1  0  0  0  0  0999 V2000
   14.0977    8.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8617    7.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6743    8.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8128    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6521    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366    6.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2641    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9485    5.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7055    7.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    4.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5605    5.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3173    6.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    4.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    4.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294    6.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.0743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0380    4.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1761    3.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7898    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4522    1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5903    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8387    0.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7005    2.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4372    4.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9160    5.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2618    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2688    5.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6005    7.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0743    0.0000 Na  0  3  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
  8  9  1  6  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  6  0  0  0
 13 11  1  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  5  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  2  0  0  0  0
 26 25  1  0  0  0  0
 26  4  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006504-3D
FYIcenter.com

 61 61  0  0  1  0  0  0  0  0999 V2000
    1.5681    1.0221    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.0287   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089    0.7148   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303   -0.6863    1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -0.1527    2.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0567    1.2927    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    1.5390    2.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5158    1.1366    1.8292 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2346    1.9087    0.6589 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9435    1.4342    2.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0082    0.9592    1.3013 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7505    1.5959    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4097    1.3210    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7883    0.6538    3.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   -0.4866    3.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5402    1.3484    3.8195 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7500   -1.2175    3.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -1.2585    4.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023   -0.1285    5.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790   -0.1951    6.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.4056    7.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4993   -1.4832    8.8638 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5892   -2.5389    6.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4439   -2.4608    5.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3805   -2.3624    2.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -2.0571    1.3272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5479   -3.0714    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -3.7095   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.1588    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5766    0.1448    0.5854 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.2218    1.5262   -0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698    1.8029    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7199    0.4995    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2630   -0.6914   -0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.6347   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    1.0145   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6727    0.0598   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987    1.7214    3.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8446    1.8906    1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721    1.0335    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    2.6179    3.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    0.0748    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0523    1.8446    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    0.9660    3.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0428    2.5192    2.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9168   -0.1192    1.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5410    2.1242   -0.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    2.4141    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1478    1.0200    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    0.8318    5.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9584    0.6906    7.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -3.4773    7.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -3.3633    4.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3327   -3.3836    2.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -2.5637   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201   -4.1907    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -2.9569   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -4.4674   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345   -4.8069    1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -4.8026    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419   -3.7140    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  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 10  1  0  0  0  0
  8 42  1  6  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 13  1  0  0  0  0
 11 46  1  6  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-10, 3125👍, 0💬