Molecule FYI-1006801

A

Molecule Summary:

ID: FYI-1006801
Names:
InChIKey: KRXBLBDVSPJEGQ-LEWJYISDSA-N
SMILES: COc2ccc(CCNC(=O)[C@H](N)CC[C@H](S)CNCc1ccccc1)cc2

Received at FYIcenter.com on: 2024-01-18

Molecule ID: FYI-1006801 Edit

Molecule Structure InChIKey: KRXBLBDVSPJEGQ-LEWJYISDSA-N

Molecule Structure SMILES String: COc2ccc(CCNC(=O)[C@H](N)CC[C@H](S)CNCc1ccccc1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006801
FYIcenter.com

 28 29  0  0  1  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    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
    3.6373    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
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    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  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 21  1  0  0  0  0
 25 24  2  0  0  0  0
 25 18  1  0  0  0  0
 26 13  2  0  0  0  0
 12 27  1  6  0  0  0
 15 28  2  0  0  0  0
 28  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006801-3D
FYIcenter.com

 59 60  0  0  1  0  0  0  0  0999 V2000
   -5.4155   -3.1585    9.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3045   -2.1204   10.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2037   -2.1529   11.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1919   -3.1122   11.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106   -3.0249   12.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -1.9843   12.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -1.8754   13.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -1.0749   13.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.9382   14.1131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -0.1598   13.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    0.4271   12.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1241   14.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1332   -0.2836   16.1123 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.1858   14.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    1.3527   15.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    0.2511   15.2583 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1316    0.5655   16.4355 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2911    0.1408   13.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2842   -0.9147   13.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7446   -2.2542   13.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7830   -3.3140   13.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6466   -3.7328   14.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5954   -4.7279   14.3183 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6939   -5.3069   13.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8550   -4.8835   12.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9072   -3.8865   12.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -1.0188   13.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1234   -1.1076   12.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2994   -2.9549    8.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -4.1290    9.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -3.1761    8.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085   -3.9392   10.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -3.7748   11.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -2.8786   14.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586   -1.4072   14.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -0.0658   13.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -1.5484   12.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -1.4600   14.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2955   -0.9899   14.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4915    0.4911   16.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882   -0.1757   16.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    2.0338   14.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429    1.2929   13.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861    1.4018   16.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    2.3312   15.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -0.6985   15.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4681    1.7758   15.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7472    1.0970   13.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4648   -0.0124   13.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   -0.7748   14.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8736   -2.4318   13.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984   -2.3789   14.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5808   -3.2878   15.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2563   -5.0513   15.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   -6.0854   12.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383   -5.3285   11.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2642   -3.5554   11.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021   -0.1866   13.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.3519   12.1478 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
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  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 38  1  0  0  0  0
 10 11  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 10  1  0  0  0  0
 12 39  1  6  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 46  1  1  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 25  2  0  0  0  0
 24 55  1  0  0  0  0
 25 26  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 298👍, 0💬