Molecule FYI-1004063

A

Molecule Summary:

ID: FYI-1004063
Names:
InChIKey: PRYHOGCYPICMAJ-POZRYWQKSA-N
SMILES: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c23)[C@@H]4C[C@@H]5/C(=C\\OC)C(=O)OC

Received at FYIcenter.com on: 2023-08-09

Molecule ID: FYI-1004063 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-POZRYWQKSA-N

Molecule Structure SMILES String: CC[C@@H]5CN4CCc2c([nH]c3cccc(O[C@H]1O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c23)[C@@H]4C[C@@H]5/C(=C\OC)C(=O)OC

Download SDF Download SVG Structure in 2D SDF:

FYI-1004063
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    3.8610   16.6464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305   15.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075   14.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   11.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   11.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.5443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   15.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2140    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0015    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8513    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0637    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6389    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389   10.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   15.6601    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  6  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  8  1  6  0  0  0
  9  8  1  0  0  0  0
 10  9  2  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  2  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  1  0  0  0
 19  2  2  0  0  0  0
 20 18  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  1  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 23  2  0  0  0  0
 27 22  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 21  1  0  0  0  0
 30 31  1  1  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 33 17  1  0  0  0  0
 34 11  2  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 36  9  1  0  0  0  0
 37  7  1  0  0  0  0
 37  3  1  0  0  0  0
  6 38  1  6  0  0  0
  5 39  1  1  0  0  0
  4 40  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004063-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    2.8261   14.2621  -10.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1268   14.2718   -9.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   12.8801   -9.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8454   12.9702   -7.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430   11.7115   -7.2667 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.0565   11.8149   -5.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   11.3506   -4.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   10.0329   -5.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    9.6122   -6.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    8.2790   -6.5564 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    7.9178   -5.3827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    6.7079   -5.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5634    6.6422   -3.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    7.7505   -2.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016    8.9616   -3.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440   10.1056   -2.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   10.4406   -2.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3462   10.4119   -3.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   10.6566   -3.1927 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6108   10.4350   -4.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8289   10.5662   -4.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8865   10.0259   -5.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9017   12.0817   -2.6582 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5905   13.0211   -3.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   12.3001   -1.4331 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4756   11.6257   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   11.8656   -1.7394 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9674   12.8029   -2.6730 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    9.0348   -4.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9337   10.4274   -7.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0422   10.4648   -8.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7596   11.8118   -8.9901 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0015   12.0775   -8.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119   11.5370   -8.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   10.6583   -9.3856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7676   10.0515   -9.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719   13.0535   -7.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   12.9451   -5.9567 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9455   14.0531   -7.3611 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664   15.0232   -6.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   15.2846  -11.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791   13.8346  -11.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   13.6906  -10.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2527   14.9303   -9.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   14.7288   -8.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521   12.5344   -9.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293   13.6050   -7.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247   13.5107   -7.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   11.2041   -5.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   12.8393   -5.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262   11.2705   -3.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   12.0880   -4.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    7.6720   -7.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9424    5.8512   -5.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496    5.7187   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    7.6626   -1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9212    9.7336   -1.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    9.9034   -2.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9418    9.9569   -5.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9422   12.2530   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869   12.8312   -4.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9671   13.3695   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5865   10.6768   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   11.8854   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   12.3002   -3.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    9.8540   -8.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444   10.2153   -9.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    9.6689   -8.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606   11.7123  -10.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   11.7989   -7.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9562    9.3815  -10.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    9.4602   -8.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5645   10.8039   -9.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   15.7848   -6.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376   14.5685   -5.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247   15.5047   -6.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  2 45  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  1  0  0  0  0
  3  2  1  0  0  0  0
  3 46  1  6  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 51  1  0  0  0  0
  7 52  1  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  2  0  0  0  0
 14 56  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 16  1  0  0  0  0
 17 57  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 58  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 59  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 60  1  1  0  0  0
 24 61  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 62  1  1  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 27 64  1  1  0  0  0
 28 65  1  0  0  0  0
 30 31  1  0  0  0  0
 30 66  1  6  0  0  0
 31 32  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 33  1  0  0  0  0
 32 69  1  6  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 70  1  0  0  0  0
 35 36  1  0  0  0  0
 36 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2463👍, 0💬