Molecule FYI-1003069

A

Molecule Summary:

ID: FYI-1003069
Names:
InChIKey: PABQNEBHLIAFFS-JOCQHMNTSA-N
SMILES: N#Cc3cc(c2cc(N[C@H]1CC[C@H](N)CC1)[nH]n2)ccc3O

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003069 Edit

Molecule Structure InChIKey: PABQNEBHLIAFFS-JOCQHMNTSA-N

Molecule Structure SMILES String: N#Cc3cc(c2cc(N[C@H]1CC[C@H](N)CC1)[nH]n2)ccc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1003069
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3727    7.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7650    7.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186    9.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8415   10.8850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6263    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   11.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033    8.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873   12.4566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 12  5  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  1  1  0  0  0
 11 16  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 15 17  1  0  0  0  0
 19 22  1  6  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003069-3D
FYIcenter.com

 41 43  0  0  1  0  0  0  0  0999 V2000
    3.5840   -1.7122   -3.2695 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1316   -1.2784   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182   -0.7075   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3351    0.5872   -1.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    1.1691   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5910    2.5077   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8707    3.4393    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4235    4.5289    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9672    5.6798    0.4613 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6367    5.7021    1.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7698    6.7325    1.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4809    6.8728    3.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4893    7.2138    4.1506 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2009    7.3068    5.4212 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3690    6.1706    4.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    6.0273    2.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    4.2287   -1.3270 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9247    3.0116   -1.6056 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1885    0.4399    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -0.8520    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9917   -1.4221   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4979   -2.6913    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2044    1.1489   -2.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6870    3.3223    1.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247    6.5610    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941    4.7218    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3732    7.7091    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4955    6.4375    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2472    7.6535    2.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0046    5.9347    3.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443    8.1937    3.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6385    6.4147    5.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    7.5025    6.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6398    6.4516    4.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7790    5.1946    4.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1075    6.9527    2.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932    5.2408    2.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8085    4.7828   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7358    0.8600    1.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092   -1.3966    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.0891    0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  1  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  6  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
$$$$

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2023-06-19, 3742👍, 0💬