Molecule FYI-1003697

A

Molecule Summary:

ID: FYI-1003697
Names:
InChIKey: JNTQSSGVHLUIBL-UHFFFAOYSA-N
SMILES: CC(C)(O)CCC(O)C(C)(O)C3CCC4(O)C2=CC(=O)C1CC(O)CCC1(C)C2CCC34C

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003697 Edit

Molecule Structure InChIKey: JNTQSSGVHLUIBL-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)(O)CCC(O)C(C)(O)C3CCC4(O)C2=CC(=O)C1CC(O)CCC1(C)C2CCC34C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003697
FYIcenter.com

 33 36  0  0  0  0  0  0  0  0999 V2000
    5.0883    4.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9308    3.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8676    4.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4349    6.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    7.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6779    8.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    5.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6696    3.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0389    3.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9757    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5431    5.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    3.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    7.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    6.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8884    7.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    3.7967    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31 21  1  0  0  0  0
 32 17  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003697-3D
FYIcenter.com

 77 80  0  0  1  0  0  0  0  0999 V2000
    0.3588    2.6777   -5.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8759    2.5185   -5.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2910    1.1871   -5.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    3.5979   -5.9040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3700    2.6497   -3.7165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    2.5565   -3.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3774    2.7407   -2.1808 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6186    1.8343   -1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    2.3533   -2.0059 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2491    2.6044   -0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    0.9167   -2.2394 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.9327   -3.0888 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9970    4.4550   -3.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    4.8416   -2.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    3.5306   -2.4704 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.1405    3.5276   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5854    3.1553   -2.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3790    3.9569   -3.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7247    3.4510   -3.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3082    3.8584   -4.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2851    2.4832   -2.8795 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.7834    2.3019   -2.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2453    1.4114   -1.8188 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9974    2.0355   -0.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    0.0563   -1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0231    0.1907   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4279    1.1975   -2.8297 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.3600    0.3969   -4.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0083    1.7005   -2.3525 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.9591    0.6118   -2.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5566    1.0902   -2.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2931    2.4181   -3.1270 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6532    2.2929   -4.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295    2.6418   -6.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0742    3.6538   -4.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1289    1.8968   -4.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8223    1.0628   -6.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0096    0.3338   -5.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    1.1454   -5.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647    3.4638   -6.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9024    1.8712   -3.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0653    3.6196   -3.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    3.3074   -4.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1966    1.5698   -3.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    3.7594   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    0.9474   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    1.8820    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843    3.6152   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    2.4651   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    0.4630   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    2.5810   -4.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2287    5.0461   -2.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.6999   -4.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3654    5.5394   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    5.3895   -3.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313    4.3161   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    4.9385   -3.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1351    3.0057   -1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2526    3.2911   -2.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0774    1.8826   -3.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3254    1.2790   -1.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0428    2.0147   -0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9086   -0.5993   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8108   -0.4192   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639    0.4946   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778   -0.8066   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3462    0.1265   -4.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    0.9198   -4.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8483   -0.5686   -4.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    1.7951   -1.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1503   -0.2736   -2.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9779    0.2649   -3.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375    1.1769   -1.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8920    0.2980   -2.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784    1.4864   -5.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    2.0731   -4.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4467    3.2198   -5.2082 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  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6  7  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 56  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 57  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 58  1  0  0  0  0
 22 23  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 30  1  0  0  0  0
 29 70  1  0  0  0  0
 30 31  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 32  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1766👍, 0💬