Molecule FYI-1004403

A

Molecule Summary:

ID: FYI-1004403
Names:
InChIKey: PRYHOGCYPICMAJ-VSGRCDNASA-N
SMILES: CC[C@H]5CN4CCc2c([nH]c3cccc(OC1O[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: 2023-09-05

Molecule ID: FYI-1004403 Edit

Molecule Structure InChIKey: PRYHOGCYPICMAJ-VSGRCDNASA-N

Molecule Structure SMILES String: CC[C@H]5CN4CCc2c([nH]c3cccc(OC1O[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-1004403
FYIcenter.com

 40 44  0  0  1  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   10.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7097   11.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   12.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944   12.8094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1020   11.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713   13.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0638   13.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6332   14.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8866   12.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4179   15.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6332   15.3674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561   14.2348    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 22  1  0  0  0  0
  6  3  1  0  0  0  0
  6  7  1  6  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  8  2  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
  5 15  1  0  0  0  0
 16  6  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 15 24  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 15 21  2  0  0  0  0
 28 30  1  6  0  0  0
 31 27  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  0  0  0  0
 35 33  2  0  0  0  0
 21 29  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  6  0  0  0
 29 36  2  0  0  0  0
 40 37  1  0  0  0  0
 40 28  1  0  0  0  0
 36 25  1  0  0  0  0
 40 39  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004403-3D
FYIcenter.com

 76 80  0  0  1  0  0  0  0  0999 V2000
    0.6272   -0.3766   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231   -0.1386   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -1.3915    0.0882 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5045   -0.8442    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6187   -0.0185    1.3487 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.8619    0.7638    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6306    1.9772    2.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9843    1.5298    3.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    0.3025    3.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8072    0.1596    4.9378 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    1.2248    5.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9142    1.4277    7.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    2.5703    7.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    3.4934    6.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4087    3.3029    5.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    4.1779    4.7296 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1625    4.9102    5.3669 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7030    5.9485    4.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2407    5.4714    3.2839 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1611    5.3451    2.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    4.5721    1.2594 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2088    6.3056    2.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2237    4.2924    3.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5685    4.8315    3.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0686    3.3843    4.6494 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4615    2.1579    4.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3247    4.0208    5.8349 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2363    4.7856    6.6416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    2.1208    4.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931   -0.7107    2.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9107   -1.3815    2.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750   -2.2990    1.3436 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6274   -3.5794    1.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -4.4150    2.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   -4.2694    3.6983 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009   -5.3755    4.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5629   -4.0169    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -3.9384   -0.7271 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489   -4.4379    0.9794 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -4.7495   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    0.5751   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786   -0.7343    0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318   -1.0832   -0.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247    0.6153    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3842    0.3558   -1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348   -1.9860   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870   -0.2388   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2649   -1.6285    0.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1677    1.1381    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826    0.1381    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9702    2.6957    1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5820    2.4687    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -0.6277    5.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.7162    7.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049    2.7421    8.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    4.3613    7.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7577    5.4832    6.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8240    6.3235    2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    6.8251    3.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1812    3.6760    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    5.4953    4.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708    3.1106    5.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317    1.7720    4.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9482    3.2247    6.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5120    5.5677    6.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540   -1.4739    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -0.6182    2.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7215   -1.9236    3.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -2.6425    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416   -5.2923    2.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367   -5.1329    5.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -5.5627    4.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -6.2762    4.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4792   -5.4202    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2491   -3.8262   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -5.2541   -0.8754 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  3  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 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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 57  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 58  1  6  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  6  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  1  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

2023-09-16, 2003👍, 0💬