Molecule FYI-1003568

A

Molecule Summary:

ID: FYI-1003568
Names:
InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N
SMILES: C=C[C@@](C)(CC/C=C(C)\\C)c1ccc3c2c(c[nH]c12)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C

Received at FYIcenter.com on: 2023-07-04

Molecule ID: FYI-1003568 Edit

Molecule Structure InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N

Molecule Structure SMILES String: C=C[C@@](C)(CC/C=C(C)\C)c1ccc3c2c(c[nH]c12)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003568
FYIcenter.com

 32 34  0  0  1  0  0  0  0  0999 V2000
    4.0596    6.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4548    6.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408    8.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078    9.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543   10.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    5.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    4.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087    3.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6087    5.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650    6.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3674    7.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6467    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    9.7926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    8.8376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018    8.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6630   10.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    3.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.9014    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  0  0  0  0
  3  4  1  1  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  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  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 18  3  1  0  0  0  0
 19 18  2  0  0  0  0
 20  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 21 24  1  6  0  0  0
 25 21  1  0  0  0  0
 26 25  1  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 28  1  0  0  0  0
 31 20  1  0  0  0  0
 32 31  2  0  0  0  0
 32  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003568-3D
FYIcenter.com

 71 73  0     1  0  0  0  0  0999 V2000
   -1.9706   -1.5242   -1.1553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0048   -3.0772    1.4249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4307    1.6375   -0.3554 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.1741   -0.2627    2.0771 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -0.8645    0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.4047    0.5572 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5185    0.7142    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    1.4655    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9624    0.6812   -1.3583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8767    0.6714    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    1.5846   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -0.1919    1.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4736   -0.4656    2.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -1.5238    1.5220 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3011    0.8177   -2.7257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8196   -0.0169    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2223    2.3496   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    2.4057   -0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8126   -0.7149   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0303   -0.7814    2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    2.4314   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    1.7573    2.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6066   -0.3980   -1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686    2.9461   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3805   -2.1239    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -0.1822   -3.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448    2.2440   -3.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -1.7138   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    1.0133    2.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -2.9420   -1.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -4.2246   -1.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2981   -3.1169   -1.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    0.8571   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331    0.4793    2.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4574   -0.8068    3.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5004   -2.3250    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2295    0.5900   -2.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -0.0317    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.8084    0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    3.0244   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -0.5131    2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910    3.1518   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -1.5088    3.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424    3.4651   -0.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1559    2.2960   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9027    2.3489   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4286   -0.2154    0.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949    2.7507    2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.3414   -1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432   -0.4134   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9557    3.3493    0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    2.8659   -0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    3.6858   -0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -2.6282    3.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1177   -1.3570    2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.0415   -4.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -1.2225   -3.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9809   -0.0473   -3.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    2.5781   -3.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575    2.2744   -4.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    2.9921   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023   -1.6415   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4289    1.4091    3.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.0116    2.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552   -3.4482    1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031   -4.7573   -2.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -4.0421   -2.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4775   -4.8723   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2613   -3.8554   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6783   -3.4853   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295   -2.2112   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 25  1  0  0  0  0
  2 65  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 47  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 33  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 25  1  0  0  0  0
 14 36  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 29  2  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 32 71  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-09, 1682👍, 0💬