Molecule FYI-1004072

A

Molecule Summary:

ID: FYI-1004072
Names:
InChIKey: PRYHOGCYPICMAJ-SSXBUVCOSA-O
SMILES: CC[C@@H]5CN4CCc2c([nH]c3cccc([OH+][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: 2023-08-10

Molecule ID: FYI-1004072 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-SSXBUVCOSA-O

Molecule Structure SMILES String: CC[C@@H]5CN4CCc2c([nH]c3cccc([OH+][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-1004072
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
   11.0637    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
    8.6389    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
    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
    6.2140    4.2000    0.0000 C   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
    7.4264    6.3000    0.0000 N   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
    6.2140    8.4000    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
    3.6701    8.1326    0.0000 C   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
    3.9235   10.5443    0.0000 O   0  3  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
    4.1770   12.9558    0.0000 O   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
    4.4305   15.3675    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
    3.8610   16.6464    0.0000 O   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
    1.6458   15.6601    0.0000 O   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
    0.0000   13.3949    0.0000 O   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
    1.1389   10.8370    0.0000 O   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
    0.8854    8.4253    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
    2.8471    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  1  0  0  0
 16  4  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 21 20  2  0  0  0  0
 21 18  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  6  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  6  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  1  0  0  0
 33 31  1  0  0  0  0
 33 34  1  6  0  0  0
 35 33  1  0  0  0  0
 35 25  1  0  0  0  0
 35 36  1  1  0  0  0
 37 23  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 22  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004072-3D
FYIcenter.com

 77 81  0  0  1  0  0  0  0  0999 V2000
   -1.5244   14.6592  -10.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918   13.8016  -10.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5553   12.3118   -9.9325 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4844   12.0679   -8.7306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001   10.8221   -8.0110 N   0  0  3  0  0  0  0  0  0  0  0  0
   -1.8370   10.7491   -6.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   10.5177   -5.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1892    9.4146   -6.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867    9.0187   -7.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    7.8676   -7.4480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    7.7051   -6.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623    6.7827   -6.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    6.9028   -4.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9583    7.8836   -3.8618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    8.7701   -4.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    9.7997   -3.2833 O   0  3  0  0  0  0  0  0  0  0  0  0
    1.8783    9.8553   -1.9286 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2776    9.9232   -1.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6366    9.9968   -0.2885 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1611    9.9905   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    9.5053   -1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6596   10.5058    0.9689 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0127   11.2449    0.3544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3023   11.2611    1.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4989   11.2845    0.0958 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9053   12.5138    0.5168 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   11.1109   -1.3895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1979   11.0004   -1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328    8.6818   -5.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    9.6832   -8.5086 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4350   10.0300   -9.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   11.5276   -9.8163 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9026   12.0750   -8.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   11.8949   -9.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   11.1905  -10.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   10.9319  -10.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828   12.9900   -7.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   12.9431   -6.9877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509   13.9484   -7.7416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   14.9977   -6.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171   15.7058  -10.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   14.6100   -9.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   14.3658  -11.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2809   14.2739   -9.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   13.8592  -11.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   11.8978  -10.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5214   12.1040   -9.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3968   12.9104   -8.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584    9.9222   -6.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977   11.6522   -6.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911   10.2704   -4.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387   11.4275   -5.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163    7.2888   -8.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    6.0268   -6.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    6.2414   -4.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5587    7.9402   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   10.1537   -3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4855    8.9446   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    9.0867    0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944   10.8835    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759   12.1456   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221   10.9620    2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   10.5040    0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   13.1925    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552   11.9996   -1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   11.6311   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567    8.9402   -8.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0539    9.7136  -10.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577    9.4391   -9.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1915   11.5847  -10.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   12.3451   -8.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3768   10.3791  -11.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488   10.3205   -9.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266   11.8659  -10.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   15.7773   -7.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6679   14.6323   -5.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734   15.4314   -6.8652 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
 16 57  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 58  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 59  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 60  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  6  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 63  1  1  0  0  0
 26 64  1  0  0  0  0
 27 28  1  0  0  0  0
 27 65  1  6  0  0  0
 28 66  1  0  0  0  0
 30 31  1  0  0  0  0
 30 67  1  6  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 33  1  0  0  0  0
 32 70  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 71  1  0  0  0  0
 35 36  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  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 75  1  0  0  0  0
 40 76  1  0  0  0  0
 40 77  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-05, 2122👍, 0💬