Molecule FYI-1014927

A

Molecule Summary:

ID: FYI-1014927
Names:
InChIKey: PUADIBHMRSHFJB-YOKSZRKRSA-N
SMILES: CNC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC3CCCCC3)NC(=O)[C@H]4CCCN4C(=O)[C@H](C)NC.F

Received at FYIcenter.com on: 2025-06-10

Molecule ID: FYI-1014927 Edit

Molecule Structure InChIKey: PUADIBHMRSHFJB-YOKSZRKRSA-N

Molecule Structure SMILES String: CNC(=O)CC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC3CCCCC3)NC(=O)[C@H]4CCCN4C(=O)[C@H](C)NC.F

Download SDF Download SVG Structure in 2D SDF:

FYI-1014927
FYIcenter.com

 44 46  0  0  1  0  0  0  0  0999 V2000
   16.5293    9.8962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4890   10.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383    8.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2787    7.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9068    8.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8665    9.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157    6.7248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5707    4.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340    3.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2075    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8093   13.8613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  1  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  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
 11  7  1  0  0  0  0
 11 12  1  6  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 18  1  0  0  0  0
 24 15  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  1  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  1  0  0  0
 34 27  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  2  0  0  0  0
 39 35  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  2  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 43 38  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014927-3D
FYIcenter.com

 95 97  0  0  1  0  0  0  0  0999 V2000
    8.1098   -6.2393  -10.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9657   -5.5206   -8.8930 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -4.1644   -8.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   -3.5059   -9.8710 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7128   -3.4596   -7.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -3.6849   -6.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -3.0546   -5.2440 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3303   -3.2752   -4.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6322   -4.6908   -4.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733   -5.8529   -4.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120   -6.9161   -3.7371 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6515   -6.4485   -3.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6324   -7.1820   -2.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7461   -6.4879   -2.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507   -5.0893   -2.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8484   -4.3746   -2.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7561   -5.0933   -3.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8480   -3.5830   -4.4499 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -3.2703   -3.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3832   -2.5380   -2.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4504   -3.8850   -2.4094 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1142   -3.1687   -2.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -3.1565   -4.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -2.3480   -4.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1758   -2.9797   -3.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -2.1211   -3.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.9687   -5.4661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -1.3514   -6.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -2.2107   -6.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6846   -3.7523   -0.9694 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -4.7089   -0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6331   -5.7758   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5339   -4.4531    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1697   -4.2339    1.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -5.6629    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895   -6.4144    2.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0123   -5.6412    1.9955 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2955   -5.9190    2.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646   -6.9049    3.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291   -5.0636    2.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8660   -5.2128    0.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7310   -5.4918    2.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425   -5.2905    4.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.1170    0.0641 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2100   -7.3279   -9.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0219   -5.8941  -10.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2186   -6.0758  -10.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634   -6.0683   -8.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081   -3.8580   -7.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -2.3680   -7.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8431   -3.2552   -7.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1623   -4.7700   -6.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   -1.9565   -5.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1441   -2.9211   -5.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956   -2.6296   -3.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164   -5.9400   -4.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775   -7.9045   -3.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384   -8.2533   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245   -7.0301   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7089   -4.5657   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9245   -3.3026   -3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2054   -4.2574   -4.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -4.9647   -2.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -3.6652   -2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2025   -2.1099   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861   -4.1935   -4.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930   -2.6472   -4.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5565   -1.3225   -4.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475   -3.0482   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -4.0046   -4.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0922   -1.1175   -3.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -2.5935   -3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2944   -1.3204   -5.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698   -2.9664   -5.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -0.3271   -5.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5538   -1.2658   -7.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.7263   -6.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -3.2156   -6.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553   -2.8497   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1876   -3.5628    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -3.5165    1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3477   -3.8788    3.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3904   -5.9862    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -5.8226    2.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8966   -7.4742    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9272   -6.3702    3.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3226   -3.9952    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0841   -6.2818    0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7718   -4.6209    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0402   -4.8685   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5434   -4.9093    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685   -6.0319    4.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3174   -4.2591    4.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6472   -5.4555    4.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275   -0.1381    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  2  3  1  0  0  0  0
  2 48  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  7 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  7 53  1  6  0  0  0
  8  9  1  0  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 56  1  0  0  0  0
 11 12  1  0  0  0  0
 11 57  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 58  1  0  0  0  0
 14 15  1  0  0  0  0
 14 59  1  0  0  0  0
 15 16  2  0  0  0  0
 15 60  1  0  0  0  0
 16 17  1  0  0  0  0
 16 61  1  0  0  0  0
 18 19  1  0  0  0  0
 18 62  1  0  0  0  0
 19 20  2  0  0  0  0
 21 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 19  1  0  0  0  0
 21 63  1  6  0  0  0
 22 23  1  0  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 23 24  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 68  1  0  0  0  0
 25 26  1  0  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 26 27  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 27 28  1  0  0  0  0
 27 73  1  0  0  0  0
 27 74  1  0  0  0  0
 28 29  1  0  0  0  0
 28 75  1  0  0  0  0
 28 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 31  1  0  0  0  0
 30 79  1  0  0  0  0
 31 32  2  0  0  0  0
 33 34  1  0  0  0  0
 33 37  1  0  0  0  0
 33 31  1  0  0  0  0
 33 80  1  1  0  0  0
 34 35  1  0  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
 35 36  1  0  0  0  0
 35 83  1  0  0  0  0
 35 84  1  0  0  0  0
 36 37  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 42  1  0  0  0  0
 40 41  1  0  0  0  0
 40 38  1  0  0  0  0
 40 87  1  1  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 43  1  0  0  0  0
 42 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 43 94  1  0  0  0  0
 44 95  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-06-21, 1022👍, 0💬