Molecule FYI-1010062

A

Molecule Summary:

ID: FYI-1010062
Names:
InChIKey: KHAIDUWWKKROCZ-UHFFFAOYSA-N
SMILES: CC(C)C3OC(=O)C(C)(C)C(O)C(Cc1ccccc1)OC(=O)C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC3=O

Received at FYIcenter.com on: 2024-05-26

Molecule ID: FYI-1010062 Edit

Molecule Structure InChIKey: KHAIDUWWKKROCZ-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)C3OC(=O)C(C)(C)C(O)C(Cc1ccccc1)OC(=O)C(C)OC(=O)C(NC(=O)c2cccc(NC=O)c2O)C(C)OC3=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1010062
FYIcenter.com

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.2893    7.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    7.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0036    5.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1802    4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2835    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6845    4.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9642    5.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7877    4.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9017    6.3043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3346    7.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1881    9.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877   10.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3543   11.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9241   12.3465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   11.3579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137   11.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4802   10.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391   11.1806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798    9.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438   12.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8673   13.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6505   12.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580   10.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9205   11.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5206    9.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7278    7.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2976    6.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6909    6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2607    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4373    3.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0441    3.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4743    5.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9757    3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    7.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    5.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397    3.5024    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  2  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  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  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  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
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 20  2  1  0  0  0  0
 21 17  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 25 13  1  0  0  0  0
 26 12  1  0  0  0  0
 27 11  1  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
 32 31  1  0  0  0  0
 33 32  2  0  0  0  0
 33 28  1  0  0  0  0
 34  7  1  0  0  0  0
 35  3  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 36  1  0  0  0  0
 39 38  2  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
 44 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 39  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010062-3D
FYIcenter.com

 87 89  0  0  1  0  0  0  0  0999 V2000
    0.0401   -0.6024    0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775   -0.1698    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7192   -0.1253    1.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5749   -1.0211   -0.2537 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9177   -0.5844    0.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2344    0.7483    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4619    1.6525    0.4226 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    0.9454   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4822    0.2271    0.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001    0.2012   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    2.4963   -0.2472 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9038    2.9270    0.7855 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3681    3.1656   -1.6011 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5573    2.6158   -2.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    2.2410   -1.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    1.1299   -2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9444    0.9148   -2.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7012    1.7957   -1.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0811    2.8756   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    3.1044   -1.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1489    3.1206   -2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854    3.9459   -3.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0339    4.6416   -3.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639    4.0365   -4.1562 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8054    4.9593   -5.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9836    2.8831   -4.6618 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.8363   -3.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312    1.9391   -2.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.5094   -4.6446 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1495    0.1083   -4.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625    0.8749   -5.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6226    1.9385   -6.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2924    0.3452   -6.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -0.8885   -6.7624 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5561   -1.3068   -7.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062   -0.5174   -7.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6652    0.7275   -6.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7575    1.6218   -6.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0162    1.4424   -7.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8795    2.3010   -6.9203 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.1446   -6.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3780    2.3556   -5.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8273   -0.5861   -3.9816 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9891   -1.9949   -4.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -0.5814   -2.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6999   -1.2215   -1.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -1.9078   -2.2873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.1776    0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2051   -1.5337    0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.7197   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    0.8434    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.9937    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.7811    2.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -0.1290    2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -2.0381    0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5584   -0.8489    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    0.3319    1.9080 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5048    0.5926    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210   -0.8539   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9382    0.1733   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.6261   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.0275    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991    2.6320    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    4.2217   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986    3.4004   -3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1758    1.8019   -3.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    0.4497   -3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4274    0.0877   -2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7773    1.6586   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6848    3.5738   -0.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2764    4.0065   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    4.5395   -3.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    4.5128   -6.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    5.9324   -5.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8433    5.1179   -5.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.7111   -5.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342   -0.8413   -4.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -1.4665   -6.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6009   -2.2503   -7.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6107   -0.8854   -7.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    2.5636   -6.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2016    0.4728   -7.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2182    2.5162   -4.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7997   -0.2958   -4.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238   -2.3515   -4.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6585   -2.0251   -5.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -2.7323   -4.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 51  1  0  0  0  0
  3 52  1  0  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  4  5  1  0  0  0  0
  4 46  1  0  0  0  0
  4 55  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 10 60  1  0  0  0  0
 10 61  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 62  1  0  0  0  0
 12 63  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 64  1  0  0  0  0
 14 15  1  0  0  0  0
 14 65  1  0  0  0  0
 14 66  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 16 67  1  0  0  0  0
 17 18  1  0  0  0  0
 17 68  1  0  0  0  0
 18 19  2  0  0  0  0
 18 69  1  0  0  0  0
 19 20  1  0  0  0  0
 19 70  1  0  0  0  0
 20 71  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 26  1  0  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 43  1  0  0  0  0
 29 76  1  0  0  0  0
 30 31  1  0  0  0  0
 30 77  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 41  2  0  0  0  0
 34 35  2  0  0  0  0
 34 78  1  0  0  0  0
 35 36  1  0  0  0  0
 35 79  1  0  0  0  0
 36 37  2  0  0  0  0
 36 80  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 81  1  0  0  0  0
 39 40  2  0  0  0  0
 39 82  1  0  0  0  0
 41 42  1  0  0  0  0
 42 83  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 84  1  0  0  0  0
 44 85  1  0  0  0  0
 44 86  1  0  0  0  0
 44 87  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1421👍, 0💬