Molecule FYI-1004406

A

Molecule Summary:

ID: FYI-1004406
Names:
InChIKey: KXBBMPIYFWYLLN-WSXNFFKMSA-N
SMILES: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)[C@H]3CC4[C@@H](CO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)OC

Received at FYIcenter.com on: 2023-09-05

Molecule ID: FYI-1004406 Edit

Molecule Structure InChIKey: KXBBMPIYFWYLLN-WSXNFFKMSA-N

Molecule Structure SMILES String: CC[C@@H]4CN3CC[C@@]2(O)C(=Nc1cccc(OC)c12)[C@H]3CC4[C@@H](CO[C@H]5O[C@@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]5O)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004406
FYIcenter.com

 41 45  0  0  1  0  0  0  0  0999 V2000
    7.7097   13.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   12.6442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631   11.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554   11.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783   10.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    9.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   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
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    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
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    1.4000    0.0000 O   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
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7306    9.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 12 10  1  0  0  0  0
 11  7  1  0  0  0  0
 11 13  2  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13  9  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  6  0  0  0
 14 15  1  1  0  0  0
 14 17  1  0  0  0  0
 23 20  1  0  0  0  0
 28 17  1  0  0  0  0
 18 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 28 19  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  1  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 33 30  1  0  0  0  0
 34 33  1  1  0  0  0
 35 34  1  0  0  0  0
 26 27  1  0  0  0  0
 35 37  1  6  0  0  0
 39 27  1  1  0  0  0
 32 31  1  1  0  0  0
 40 34  1  0  0  0  0
 39 40  1  0  0  0  0
 38 39  1  0  0  0  0
 38 36  1  6  0  0  0
 32 35  1  0  0  0  0
 32 38  1  0  0  0  0
  9 41  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004406-3D
FYIcenter.com

 79 83  0  0  1  0  0  0  0  0999 V2000
    1.9906   -1.7935   -8.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065   -2.5783   -6.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -4.1122   -6.9300 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882   -4.8031   -7.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -6.2871   -7.3874 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.3526   -6.8252   -7.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7396   -8.2525   -7.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -8.5504   -5.7981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6428   -9.5389   -5.6830 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -7.2303   -5.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5843   -6.6924   -4.2927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -7.5616   -4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -7.2446   -3.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6747   -8.2303   -3.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4687   -9.5045   -3.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3773   -9.7858   -4.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166  -11.0729   -4.9442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309  -11.6775   -4.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5055   -8.7603   -4.8159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029   -6.3800   -5.9387 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5403   -6.2060   -5.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7482   -4.6651   -5.4620 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9667   -4.0510   -4.2157 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2501   -4.7198   -2.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6231   -4.5619   -2.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -4.8930   -1.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6909   -6.3025   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -6.7976    0.3238 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6194   -8.3080    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -9.1011    1.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762   -8.6935   -1.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2090   -6.4582    0.8907 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3237   -6.8513    2.2586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4628   -4.9441    0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7676   -4.5908    1.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -4.4514   -0.6794 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3861   -3.0261   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408   -2.5653   -3.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725   -1.9268   -4.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -2.0819   -3.5369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.6837   -3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684   -0.7354   -7.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -2.1025   -8.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523   -1.8653   -8.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -2.3323   -6.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -2.1786   -6.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -4.3529   -7.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -4.6221   -8.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815   -4.2927   -7.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3522   -6.8784   -8.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -6.1349   -7.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878   -9.0028   -7.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -8.3609   -7.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -9.6660   -6.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316   -6.2494   -2.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5466   -8.0204   -2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725  -10.2957   -3.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661  -12.7187   -4.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883  -11.2002   -4.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534  -11.6887   -5.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -5.4696   -5.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2330   -6.6499   -6.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637   -6.7020   -4.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8160   -4.4537   -5.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977   -4.1661   -4.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -5.7853   -2.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126   -4.2633   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897   -4.3758   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   -6.4006    0.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3801   -7.8921   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9877   -7.0011    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -6.1505    2.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7801   -4.4064    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4310   -5.0744    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0089   -4.8754   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3391   -2.6445    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2459   -0.5519   -2.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3465   -0.1944   -4.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -0.2230   -3.0857 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 45  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3  2  1  0  0  0  0
  3 47  1  6  0  0  0
  4  5  1  0  0  0  0
  4 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 56  1  0  0  0  0
 15 16  2  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  1  1  0  0  0
 21 22  1  0  0  0  0
 21 62  1  0  0  0  0
 21 63  1  0  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 65  1  6  0  0  0
 24 25  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 26 27  1  0  0  0  0
 26 36  1  0  0  0  0
 26 25  1  0  0  0  0
 26 68  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 69  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 70  1  0  0  0  0
 32 34  1  0  0  0  0
 32 33  1  0  0  0  0
 32 71  1  6  0  0  0
 33 72  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 73  1  1  0  0  0
 35 74  1  0  0  0  0
 36 37  1  0  0  0  0
 36 75  1  6  0  0  0
 37 76  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 41 79  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2237👍, 0💬