Molecule FYI-1003256

A

Molecule Summary:

ID: FYI-1003256
Names:
InChIKey: ZSYPGADQMCKYDM-LADVCJOISA-N
SMILES: CSc1ccccc1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]4c3ccccc3C[C@H]4O

Received at FYIcenter.com on: 2023-05-30

Molecule ID: FYI-1003256 Edit

Molecule Structure InChIKey: ZSYPGADQMCKYDM-LADVCJOISA-N

Molecule Structure SMILES String: CSc1ccccc1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]4c3ccccc3C[C@H]4O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003256
FYIcenter.com

 33 36  0  0  1  0  0  0  0  0999 V2000
   12.5048    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    0.9292    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9296    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7172    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0799    4.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    3.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    7.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    6.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    4.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2301    3.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    4.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118    0.0000    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  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
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 13 12  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  6  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 30 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 32 24  1  0  0  0  0
 32 33  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003256-3D
FYIcenter.com

 64 67  0     1  0  0  0  0  0999 V2000
    4.2315    1.1894   -2.3439 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6371   -1.3437   -0.4391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834    1.2936    1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4997    0.8929   -2.0201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.3274   -0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -1.5876   -0.8185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6620   -1.8693   -1.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8063   -3.4014   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048   -2.7832    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -3.8148   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    2.0579    0.0967 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6940    2.6932    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.8299   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7490    3.0889   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8284    1.7390    0.5049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0408   -2.9679    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -5.0432    0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540    2.3136    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119   -4.1991    1.6963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1627    2.7629    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -5.2291    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    1.2911    0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616    3.2492    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.9752   -0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    0.7330   -0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    0.9092    1.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9674    2.9477    1.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    1.6739   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    2.1601    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9003   -0.2069   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222   -0.0307    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4257   -0.5888    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.4077   -2.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231   -1.6387   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8391   -1.4008   -2.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -3.7327   -1.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4283   -3.8048   -2.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9475    1.7655    1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3364   -0.2832    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6897    3.5484    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9149    3.0855   -0.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    4.0830    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7115    3.1982   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803    0.8518   -0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629   -2.1817    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -5.8445    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056    2.9910    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    2.9630   -0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -1.5476   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565   -4.3652    2.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8191   -6.1822    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692    0.5376    2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    3.8615    1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5942    1.5912   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    1.3345    2.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557    3.3254    2.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9032    1.0600   -1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7906    1.9249    1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3173   -0.6505   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317   -0.3277    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2283   -1.3191    0.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4685   -1.0954   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.8532   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -0.2510   -3.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2  7  1  0  0  0  0
  2 49  1  0  0  0  0
  3 15  1  0  0  0  0
  3 52  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 22  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 50  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  2  0  0  0  0
 24 54  1  0  0  0  0
 25 30  2  0  0  0  0
 26 31  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 32  2  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1037👍, 0💬