Molecule FYI-1010960

A

Molecule Summary:

ID: FYI-1010960
Names:
InChIKey: ACRMQDRJTPBCSL-RBUKOAKNSA-N
SMILES: O=C(CC[C@@H]2NC(=O)[C@@H](Cc1ccccc1)NC2=O)NCCc3ccccc3

Received at FYIcenter.com on: 2024-07-18

Molecule ID: FYI-1010960 Edit

Molecule Structure InChIKey: ACRMQDRJTPBCSL-RBUKOAKNSA-N

Molecule Structure SMILES String: O=C(CC[C@@H]2NC(=O)[C@@H](Cc1ccccc1)NC2=O)NCCc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010960
FYIcenter.com

 28 30  0  0  1  0  0  0  0  0999 V2000
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  6  1  1  0  0  0  0
  7  4  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  2  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 21 14  1  0  0  0  0
 18 22  1  1  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-1010960-3D
FYIcenter.com

 53 55  0     1  0  0  0  0  0999 V2000
   -0.6489    2.4893   -2.9143 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3378    3.0480    2.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    1.5096   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998    3.4435    0.4445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7818    1.9590   -0.9840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2735    0.2093    0.9983 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4357    2.9634   -0.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6965    1.6057    0.4244 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4964    1.8891   -0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.4877   -1.6862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685    1.2542    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    2.7805    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    2.3951    0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -0.1456    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    1.3488    0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1894   -0.3746   -0.5696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.2133    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1142   -0.9317    1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.9448    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.6713   -0.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5379   -2.5100    1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439   -2.4805   -0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -2.7391   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -3.6229    0.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -1.8331   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0032   -4.1180    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -2.3280   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2024   -3.4705   -0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8709    3.8412   -1.3121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083    0.7580    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.9949   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8660    1.5704   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    4.2211    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0808    1.3258    2.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1168    3.2765   -0.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.1748    1.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7359   -1.3910    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364   -0.5882    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5426   -1.4883   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7861   -2.7779    0.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -1.8494   -1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2828   -3.3417    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5434   -3.7488   -0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -4.1347    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.9486   -1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -5.0068    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.8235   -2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7876   -3.8550   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 36  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 39  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1322👍, 0💬