Molecule FYI-1002751

A

Molecule Summary:

ID: FYI-1002751
Names:
InChIKey: CFCKNUOZCOKYOO-OUKQBFOZSA-N
SMILES: CC4=CCCC5C(C)(/C=C/C1=CC(=O)OC1)C(C)(O)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C45C

Received at FYIcenter.com on: 2023-04-20

Molecule ID: FYI-1002751 Edit

Molecule Structure InChIKey: CFCKNUOZCOKYOO-OUKQBFOZSA-N

Molecule Structure SMILES String: CC4=CCCC5C(C)(/C=C/C1=CC(=O)OC1)C(C)(O)C(OC(=O)c2cccnc2)C(OC(=O)c3cccnc3)C45C

Download SDF Download SVG Structure in 2D SDF:

FYI-1002751
FYIcenter.com

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7325    5.2246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    6.5835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5747    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  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
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 20 15  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 26  1  0  0  0  0
 32  8  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  2  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 40 35  1  0  0  0  0
 41  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002751-3D
FYIcenter.com

 75 79  0  0  1  0  0  0  0  0999 V2000
    1.9651   -0.6054    2.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6947   -0.1836    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    0.0781    0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9630    0.8582    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    1.9741   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    1.3415   -1.2918 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5751    2.2263   -2.4734 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4956    3.2243   -3.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    3.1978   -1.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7590    4.4254   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490    5.2435   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    6.4735   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3496    6.9702    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5373    8.0754    0.8082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    6.0042    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725    4.8528   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.0599   -3.5483 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4676    1.2703   -5.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -0.1261   -3.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    0.5625   -3.0675 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0325    0.3584   -4.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786    1.5649   -4.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3644    2.6581   -4.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633    1.4722   -6.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417    2.6381   -6.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.5324   -8.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    1.2681   -8.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.1294   -7.9775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.2534   -6.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0198   -0.4722   -1.8482 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5170   -1.7554   -2.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563   -2.4853   -3.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -2.1722   -3.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3169   -3.6890   -3.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -4.4524   -4.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4021   -5.6146   -5.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853   -5.9726   -4.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -5.2538   -3.4121 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -4.1313   -3.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.3580   -0.5656 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5879    0.8975    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.3953    1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    0.2669    2.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6538   -0.9565    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164   -0.1390    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4504    0.1836   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7673    1.2871    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    2.4219   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884    2.7619    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    0.5561   -1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936    3.8634   -2.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.9037   -3.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.7701   -3.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    2.8333   -1.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405    4.8875   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    7.0616   -0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1659    4.6054   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    4.0204    0.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    1.3190   -5.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054    2.1730   -5.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    0.3929   -5.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081    0.1232   -3.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835    1.3304   -2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9394    3.6228   -6.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7240    3.4191   -8.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257    1.1377   -9.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.6816   -6.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -0.6891   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757   -4.1511   -5.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -6.2301   -5.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245   -6.8747   -4.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943   -3.5897   -2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0419    0.0128    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1645    1.3204   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7278    1.5772    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  2  3  2  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3 45  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 47  1  0  0  0  0
  5  6  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  8 53  1  0  0  0  0
  9 10  2  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 56  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 18 61  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 20 63  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  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
 27 28  2  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 29 67  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 30 68  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  2  0  0  0  0
 35 36  2  0  0  0  0
 35 69  1  0  0  0  0
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
 37 38  2  0  0  0  0
 37 71  1  0  0  0  0
 38 39  1  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 41 73  1  0  0  0  0
 41 74  1  0  0  0  0
 41 75  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 1331👍, 0💬