Molecule FYI-1005706

A

Molecule Summary:

ID: FYI-1005706
Names:
InChIKey: YXHLZLLUNBKTPO-KOIGGSBLSA-N
SMILES: CCN(CC)C(=O)[C@@H]3C=C2c1cccc4c1C(C[C@H]2N(C)C3)CN4C(=O)COC

Received at FYIcenter.com on: 2023-11-11

Molecule ID: FYI-1005706 Edit

Molecule Structure InChIKey: YXHLZLLUNBKTPO-KOIGGSBLSA-N

Molecule Structure SMILES String: CCN(CC)C(=O)[C@@H]3C=C2c1cccc4c1C(C[C@H]2N(C)C3)CN4C(=O)COC

Download SDF Download SVG Structure in 2D SDF:

FYI-1005706
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
   12.6400    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6400    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3386    3.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2429    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    1.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3527    3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0513    4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1471    3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9737    6.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1526    7.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7629    7.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    3.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    6.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    6.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    7.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4485    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7358    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4344    2.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  1  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  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
 14  9  1  0  0  0  0
 15 14  2  0  0  0  0
 15  6  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 12  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 21 11  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27  8  1  0  0  0  0
 28  3  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005706-3D
FYIcenter.com

 60 63  0  0  1  0  0  0  0  0999 V2000
    4.7041    2.4475    6.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.3924    5.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.5513    3.9748 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    0.6539    3.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.1874    4.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3275    2.4934    3.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.2189    3.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.6121    1.6973 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0180    2.5095    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    3.5787    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    3.4953   -0.8142 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7019    2.5900   -0.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8588    2.7902   -1.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009    3.9277   -2.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9473    4.8124   -2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7620    4.5303   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7689    5.6184   -1.9849 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5968    5.6535   -1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8850    4.9816    0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6210    5.1036    1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6372    6.1927    2.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978    3.8817    1.5498 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7828    6.7541   -2.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    6.1723   -2.8447 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8070    6.4790   -4.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9287    7.2211   -4.6606 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8517    5.8873   -5.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    4.5543   -5.5866 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895    4.3538   -6.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1171    2.2890    7.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    2.4117    6.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9855    3.4560    5.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0333    0.3896    5.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3267    1.4792    5.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -0.0120    2.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9160    1.2687    2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007   -0.8870    5.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210   -0.7866    3.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3267    0.4406    5.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    1.7714    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4651    1.5279    0.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    1.7513   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6777    2.0762   -1.4974 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9384    4.1255   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3713    5.4830   -3.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    5.1013   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398    6.6843   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6649    5.5617    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9179    7.1357    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341    6.0009    2.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    6.3575    2.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    3.6469    0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4499    4.0730    2.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2045    6.9618   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    7.6885   -2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8323    5.9644   -4.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8958    6.5468   -6.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4007    3.3842   -6.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1682    5.1296   -6.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6094    4.3297   -5.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8  6  1  0  0  0  0
  8 40  1  6  0  0  0
  9 10  2  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  2  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  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
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-11-18, 623👍, 0💬