Molecule FYI-1011471

A

Molecule Summary:

ID: FYI-1011471
Names:
InChIKey: NVQQTFUNFWUIQD-UHFFFAOYSA-N
SMILES: CC12CCC(OC(=O)CCCCCCC(=O)NC(CCC/N=C(N)\\N)C(=O)O)CC1(O)CCC4C2CCC5(C)C(c3ccc(=O)oc3)CCC45O

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011471 Edit

Molecule Structure InChIKey: NVQQTFUNFWUIQD-UHFFFAOYSA-N

Molecule Structure SMILES String: CC12CCC(OC(=O)CCCCCCC(=O)NC(CCC/N=C(N)\N)C(=O)O)CC1(O)CCC4C2CCC5(C)C(c3ccc(=O)oc3)CCC45O

Download SDF Download SVG Structure in 2D SDF:

FYI-1011471
FYIcenter.com

 51 55  0  0  0  0  0  0  0  0999 V2000
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6735    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0050    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8280    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0050    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4376    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8071    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2397    9.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3029   10.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7355   12.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.9335   10.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5009    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8199    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8199    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1866    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   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
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    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  5  1  0  0  0  0
  7  6  1  0  0  0  0
  7  2  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  2  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 14  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 27 14  1  0  0  0  0
 28  7  1  0  0  0  0
 29  5  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  0  0  0  0
 34 33  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  2  0  0  0  0
 40 38  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  2  0  0  0  0
 47 46  1  0  0  0  0
 48 46  1  0  0  0  0
 49 41  1  0  0  0  0
 50 49  2  0  0  0  0
 51 49  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011471-3D
FYIcenter.com

109113  0  0  1  0  0  0  0  0999 V2000
    2.4581   -0.1420    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033    0.0034    1.6255 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9750   -0.8867    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -2.3818    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.6960    1.4850 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5546   -2.2264    0.8603 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -2.5018   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357   -3.3271   -1.1192 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8937   -1.5704   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8921   -1.0191    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0172   -0.1619   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.1331   -1.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6695    2.0756   -1.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6169    1.4890   -2.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7269    2.4604   -3.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9165    3.5289   -2.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480    1.9909   -4.0856 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7053    2.7457   -4.5591 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.9234    2.5444   -3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4182    1.0899   -3.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6436    0.9253   -2.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374   -0.4778   -2.7546 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0799   -0.8441   -2.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9171   -0.1153   -1.3498 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4884   -2.1270   -2.2222 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0020    2.3488   -6.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380    1.4312   -6.5955 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9529    3.1023   -6.6120 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1705   -1.9525    2.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0531   -0.4288    2.6122 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3037   -0.0144    2.0162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    0.3676    3.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2907    1.8444    3.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586    2.4312    2.5538 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1767    1.5065    1.2752 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1778    2.1242    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    3.5355   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822    4.4462    1.0856 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3667    4.6299    1.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815    5.8706    0.8484 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4443    5.9823   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8616    5.8702    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7460    5.7638   -0.9745 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3136    5.8506   -2.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1296    5.7400   -3.2865 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    6.0881   -2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    6.1202   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    6.2595    2.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298    4.9447    3.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    3.8178    2.0567 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0564    3.5925    1.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2673   -1.1236    2.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7267   -0.0202    1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    0.6159    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340   -0.5914   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932   -0.7346   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0399   -2.9597   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -2.7036    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4281   -3.7709    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660   -0.7491   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4417   -2.1358   -1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3428   -1.8589    0.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3718   -0.4133    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5876   -0.7639   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032    0.1005    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8827    1.6735   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9194    0.9012   -2.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2390    2.3694   -0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    2.9985   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0560    1.2289   -3.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962    0.5819   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3294    1.1259   -4.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4264    3.8062   -4.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6743    2.8637   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7478    3.1826   -3.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6640    0.7455   -4.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6113    0.4374   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3834    1.2259   -1.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4482    1.5758   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5912    0.7911   -1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4728   -0.6057   -0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7880   -2.6779   -2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7822   -2.5693   -1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3232    3.8120   -6.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   -2.1599    3.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3060   -2.3319    3.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0084   -0.5739    2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7619    0.0038    4.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.2542    4.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3430    1.9363    3.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.4210    4.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    2.5260    3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.5111    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685    2.1578    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1122    1.5108   -0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8868    3.9579   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585    3.4392   -0.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    4.8591    0.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3190    5.4475    2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    3.7436    2.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5732    6.5585    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    5.7932    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8018    5.6058   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0735    6.1952   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722    6.9594    2.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0099    6.7746    2.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5108    4.8828    3.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    4.9442    3.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357    3.2744    1.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 52  1  0  0  0  0
  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  1  0  0  0  0
  2 35  1  0  0  0  0
  3  4  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  5 59  1  0  0  0  0
  6  7  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 60  1  0  0  0  0
  9 61  1  0  0  0  0
 10 11  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 11 12  1  0  0  0  0
 11 64  1  0  0  0  0
 11 65  1  0  0  0  0
 12 13  1  0  0  0  0
 12 66  1  0  0  0  0
 12 67  1  0  0  0  0
 13 14  1  0  0  0  0
 13 68  1  0  0  0  0
 13 69  1  0  0  0  0
 14 15  1  0  0  0  0
 14 70  1  0  0  0  0
 14 71  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 72  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 73  1  0  0  0  0
 19 20  1  0  0  0  0
 19 74  1  0  0  0  0
 19 75  1  0  0  0  0
 20 21  1  0  0  0  0
 20 76  1  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
 21 79  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 80  1  0  0  0  0
 24 81  1  0  0  0  0
 25 82  1  0  0  0  0
 25 83  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 84  1  0  0  0  0
 29 30  1  0  0  0  0
 29 85  1  0  0  0  0
 29 86  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 87  1  0  0  0  0
 32 33  1  0  0  0  0
 32 88  1  0  0  0  0
 32 89  1  0  0  0  0
 33 34  1  0  0  0  0
 33 90  1  0  0  0  0
 33 91  1  0  0  0  0
 34 35  1  0  0  0  0
 34 50  1  0  0  0  0
 34 92  1  0  0  0  0
 35 36  1  0  0  0  0
 35 93  1  0  0  0  0
 36 37  1  0  0  0  0
 36 94  1  0  0  0  0
 36 95  1  0  0  0  0
 37 38  1  0  0  0  0
 37 96  1  0  0  0  0
 37 97  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 50  1  0  0  0  0
 39 98  1  0  0  0  0
 39 99  1  0  0  0  0
 39100  1  0  0  0  0
 40 41  1  0  0  0  0
 40 48  1  0  0  0  0
 40101  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  2  0  0  0  0
 42 43  2  0  0  0  0
 42102  1  0  0  0  0
 43 44  1  0  0  0  0
 43103  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47104  1  0  0  0  0
 48 49  1  0  0  0  0
 48105  1  0  0  0  0
 48106  1  0  0  0  0
 49 50  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
 50 51  1  0  0  0  0
 51109  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 719👍, 0💬