Molecule FYI-1001914

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A

Molecule Summary:

ID: FYI-1001914
SMILES: S[C@@H](C(N[C@H]1C(N2[C@@H](CCC[C@H]2SCC1)C(OC)=O)=O)=O)CC3=CC=CC=C3

Received at FYIcenter.com on: 2022-12-30

Molecule ID: FYI-1001914 Edit

Molecule Structure SMILES String: S[C@@H](C(N[C@H]1C(N2[C@@H](CCC[C@H]2SCC1)C(OC)=O)=O)=O)CC3=CC=CC=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001914
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
    4.8498    2.1857    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6438    3.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9816    3.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8544    2.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2389    3.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7503    4.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8775    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4931    5.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    6.4253    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    6.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3824    5.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430    1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9587    1.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2159    0.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4352    2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  6  0  0  0
  6  5  1  0  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  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  5  1  0  0  0  0
  8 16  1  1  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20  6  2  0  0  0  0
 21  3  2  0  0  0  0
 22  2  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  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
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001914-3D
FYIcenter.com

 54 56  0  0  1  0  0  0  0  0999 V2000
    5.8806    0.8223    5.4799 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637   -0.4771    4.4270 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9602   -0.7616    3.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7099   -1.6341    2.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -2.5711    1.7958 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3918   -2.3805    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949   -3.0288   -0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0210   -2.4049   -1.7592 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5903   -3.0136   -3.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -4.5185   -3.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9195   -5.1110   -2.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1409   -4.4823   -0.6186 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5620   -5.2107    0.2151 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2161   -4.7442    1.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9411   -3.9852    2.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.9377   -2.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8960    0.0343   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2981    1.3524   -1.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2343   -0.6857   -2.9767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5783   -1.5661   -0.1968 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381   -0.0396    2.9255 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4199   -1.5486    5.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0363   -1.9989    6.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2473   -1.9859    7.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501   -2.3566    9.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0828   -2.7787    9.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626   -2.8384    8.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3498   -2.4570    6.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    1.7786    4.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186    0.0607    3.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3523   -1.4328    1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7258   -2.2314    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0286   -2.8034   -1.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -2.6095   -3.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5425   -2.7684   -3.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -4.7587   -2.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379   -4.9429   -4.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442   -6.2009   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8745   -4.9403   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2505   -4.7718   -0.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029   -4.2254    2.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -5.7051    2.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -3.8920    3.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0702   -4.6310    2.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7541    2.1012   -1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    1.5174   -2.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729    1.4990   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159   -2.4311    4.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4636   -1.0781    5.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2060   -1.6594    7.8036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -2.3020    9.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4978   -3.0435   10.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939   -3.1733    8.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9998   -2.5010    5.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  6  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5  4  1  0  0  0  0
  5 32  1  1  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 33  1  1  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
$$$$

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