Molecule FYI-1003653

A

Molecule Summary:

ID: FYI-1003653
Names:
InChIKey: RDROMTICKCQCOE-UHFFFAOYSA-N
SMILES: CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003653 Edit

Molecule Structure InChIKey: RDROMTICKCQCOE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CCCCN)C(=O)NC(CCC(=O)O)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003653
FYIcenter.com

 77 77  0  0  0  0  0  0  0  0999 V2000
    3.6519    2.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    4.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    2.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    2.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    8.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    0.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    4.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383   10.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    4.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519    7.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    7.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    5.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    7.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    7.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    9.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038   10.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   11.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   12.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   13.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   12.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   11.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   10.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   13.3533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902   11.2449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    8.4337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6075   10.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    9.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9556    8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729    9.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902    8.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6075    9.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5211    7.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173   12.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3902   12.6505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729   10.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    6.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7383    6.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729    6.3252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1729    2.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066    0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6010    0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8182    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2239    4.0285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9491    8.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547    8.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    5.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    8.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    4.4051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4463    6.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7093   10.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0065   11.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038   13.3533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692   14.7589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   10.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8692    9.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9228   10.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4701   10.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6874    7.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0930    7.2164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0131    9.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103    7.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0131   10.5421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3103   11.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
 14  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 22 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 35 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 36 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 34 32  1  0  0  0  0
 23 33  1  0  0  0  0
 39 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 12 47  1  0  0  0  0
  9 48  1  0  0  0  0
  3 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 53  1  0  0  0  0
  7 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 18 59  1  0  0  0  0
 18 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 29 68  1  0  0  0  0
 30 69  1  0  0  0  0
 37 70  1  0  0  0  0
 37 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 34 76  1  0  0  0  0
 34 77  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003653-3D
FYIcenter.com

 80 80  0  0  1  0  0  0  0  0999 V2000
    1.7931   -1.4614    1.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -1.4937    1.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8327   -2.7866    2.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -1.3940    0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469   -0.0934   -0.6209 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8964    1.1433    0.0397 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2104    1.3970    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.5978    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4944    2.7001    1.1077 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0275    2.8464    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4055    4.1297    1.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    4.4067    3.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0585    5.6726    3.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7764    6.6351    3.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9236    7.8961    3.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3589    6.3467    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738    5.0904    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.8680    0.4549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151    4.2969    0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    3.6570    1.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1103    5.5772    0.0426 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9979    6.7226    0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    5.3648   -1.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    4.2144   -1.8832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207    3.9710   -3.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516    3.6866   -3.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286    3.4817   -5.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.2265   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -0.8247   -2.9360 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691    0.2191   -2.4081 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8351    0.0439   -3.7012 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0984    0.7513   -4.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7068    0.5336   -6.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    0.9088   -7.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    0.2992   -8.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1026    2.0197   -7.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2292    0.6974   -3.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4141    1.8533   -3.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564   -0.1209   -3.8961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829   -1.4996    2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3436   -2.3200    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3723   -0.5501    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284   -0.6507    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2512   -3.6572    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526   -2.7230    3.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8830   -2.9737    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -2.2484   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9021   -1.5240    0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567    0.0087   -0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.7474    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0444    2.5884    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4886    2.8100    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4462    2.0024    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447    3.6517    3.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    5.8911    4.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5437    7.9184    4.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    7.1032    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074    4.8782    0.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270    4.3665   -0.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    5.8184    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9553    6.5218    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    6.9076    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0935    5.1725   -1.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    6.2792   -1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    4.4368   -1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    3.2875   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    4.8413   -3.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    3.1156   -3.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    2.8211   -3.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    4.5139   -3.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7897    3.5838   -5.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807    4.2564   -5.6546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782    0.3851   -1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9107   -1.0311   -3.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1978    1.8110   -4.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291    0.5104   -4.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -0.5300   -6.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404    1.1001   -6.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1326    2.4267   -6.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9835   -1.0297   -4.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 43  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4  5  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 54  1  0  0  0  0
 13 14  1  0  0  0  0
 13 55  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 56  1  0  0  0  0
 16 17  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 19  1  0  0  0  0
 18 59  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 24  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 25  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 73  1  0  0  0  0
 31 32  1  0  0  0  0
 31 37  1  0  0  0  0
 31 74  1  0  0  0  0
 32 33  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 34  1  0  0  0  0
 33 77  1  0  0  0  0
 33 78  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 79  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 80  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-07-29, 1957👍, 0💬