Molecule FYI-1003535

A

Molecule Summary:

ID: FYI-1003535
Names:
InChIKey: LKJBZDLJZFBGEE-UHFFFAOYSA-N
SMILES: N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc3ccccc3)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc4ccc(O)cc4)C(=O)O

Received at FYIcenter.com on: 2023-06-28

Molecule ID: FYI-1003535 Edit

Molecule Structure InChIKey: LKJBZDLJZFBGEE-UHFFFAOYSA-N

Molecule Structure SMILES String: N=C(N)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc3ccccc3)NC(=O)C(N)CC(=O)O)C(=O)NC(Cc4ccc(O)cc4)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003535
FYIcenter.com

 57 60  0  0  0  0  0  0  0  0999 V2000
   15.7616    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3989    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9740    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7616   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   12.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   13.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   14.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   15.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6879   16.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0573   16.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899   15.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531   13.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    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
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  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
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 12  1  0  0  0  0
 18 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  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
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31 23  1  0  0  0  0
 31 26  1  0  0  0  0
 32 21  1  0  0  0  0
 33 32  2  0  0  0  0
 34 32  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 40  2  0  0  0  0
 43 35  1  0  0  0  0
 44 43  2  0  0  0  0
 45 43  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
 48 47  1  0  0  0  0
 49 48  2  0  0  0  0
 50 49  1  0  0  0  0
 51 50  2  0  0  0  0
 52 51  1  0  0  0  0
 53 51  1  0  0  0  0
 54 53  2  0  0  0  0
 54 48  1  0  0  0  0
 55 46  1  0  0  0  0
 56 55  1  0  0  0  0
 57 55  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003535-3D
FYIcenter.com

104107  0  0  1  0  0  0  0  0999 V2000
    4.5583   -3.9164    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -2.7537    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.3355    0.0697 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -1.8883    0.9478 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -0.4441    0.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9965    0.1243    1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0978    1.6460    1.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    2.4222    2.2657 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4099    2.0942    3.6129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076    2.6292    4.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    3.4827    4.6643 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258    2.0695    6.0806 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1221    2.9445    7.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7219    2.4894    8.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842    1.2946    9.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4942    1.2291   10.3840 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234    2.3465   10.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144    2.6807   11.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    3.8912   11.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3509    4.7451   10.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781    4.4037    9.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1719    9.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628    2.0627    6.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    0.9923    5.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852    0.0018    5.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    1.1151    6.0320 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.3335    2.3866    6.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.4903    7.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    1.5547    7.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    1.6961    8.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    2.7726    7.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    3.7055    6.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8777    3.5652    6.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    0.9307    4.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660    1.8223    3.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.7772    3.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7803    1.5693    2.5487 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.0488    2.2967    2.7824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1253    2.0856    1.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620    1.3462    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.1782    1.3123 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0812    2.0954    0.3651 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    3.9384    2.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1159    4.3725    1.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1239    4.7730    2.5540 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846    6.2093    2.6831 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7044    6.8981    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6215    6.7733    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    7.7370    0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6425    7.6607   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6825    6.6113   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    6.5140   -2.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6627    5.6303   -1.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    5.7087   -0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    6.9013    3.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2121    6.3283    3.8015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    8.2189    3.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8141   -4.4241   -0.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1932   -3.0711   -0.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.6270    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8860   -2.2745    0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.0882    1.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   -0.1113   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9607   -0.2688    1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8721   -0.2423    2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    1.9650    0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    1.9301    2.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305    2.1912    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.2463    3.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932    1.0396    6.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    3.9881    7.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2180    2.9444    7.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6991    0.4813    8.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    0.4599   11.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177    2.0215   12.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660    4.1697   12.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040    5.6847   10.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2771    5.0855    8.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    2.9616    6.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.2421    6.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    3.2775    6.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    2.4476    7.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2321    0.7210    8.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    0.9752    8.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9114    2.8901    7.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883    4.5520    6.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939    4.3111    5.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    0.1883    4.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961    0.4977    2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8367    3.2854    2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    1.9761    3.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829    3.1582    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7736    1.9327    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183    3.0302    0.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    4.3680    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    6.2991    3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373    6.5155    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9165    7.9625    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5741    8.5638    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8818    8.4318   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1644    7.2745   -2.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6895    4.8240   -2.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    4.9483   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    8.5699    3.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 58  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 59  1  0  0  0  0
  3 60  1  0  0  0  0
  4  5  1  0  0  0  0
  4 61  1  0  0  0  0
  5  6  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6  7  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7  8  1  0  0  0  0
  7 66  1  0  0  0  0
  7 67  1  0  0  0  0
  8  9  1  0  0  0  0
  8 43  1  0  0  0  0
  8 68  1  0  0  0  0
  9 10  1  0  0  0  0
  9 69  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 70  1  0  0  0  0
 13 14  1  0  0  0  0
 13 71  1  0  0  0  0
 13 72  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 73  1  0  0  0  0
 16 17  1  0  0  0  0
 16 74  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 75  1  0  0  0  0
 19 20  1  0  0  0  0
 19 76  1  0  0  0  0
 20 21  2  0  0  0  0
 20 77  1  0  0  0  0
 21 22  1  0  0  0  0
 21 78  1  0  0  0  0
 23 24  1  0  0  0  0
 23 79  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 34  1  0  0  0  0
 26 80  1  0  0  0  0
 27 28  1  0  0  0  0
 27 81  1  0  0  0  0
 27 82  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 29 83  1  0  0  0  0
 30 31  1  0  0  0  0
 30 84  1  0  0  0  0
 31 32  2  0  0  0  0
 31 85  1  0  0  0  0
 32 33  1  0  0  0  0
 32 86  1  0  0  0  0
 33 87  1  0  0  0  0
 34 35  1  0  0  0  0
 34 88  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 89  1  0  0  0  0
 38 90  1  0  0  0  0
 38 91  1  0  0  0  0
 39 40  1  0  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 94  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 95  1  0  0  0  0
 46 47  1  0  0  0  0
 46 55  1  0  0  0  0
 46 96  1  0  0  0  0
 47 48  1  0  0  0  0
 47 97  1  0  0  0  0
 47 98  1  0  0  0  0
 48 49  1  0  0  0  0
 48 54  2  0  0  0  0
 49 50  2  0  0  0  0
 49 99  1  0  0  0  0
 50 51  1  0  0  0  0
 50100  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52101  1  0  0  0  0
 53 54  1  0  0  0  0
 53102  1  0  0  0  0
 54103  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57104  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-08, 692👍, 0💬