Molecule FYI-1004504

A

Molecule Summary:

ID: FYI-1004504
Names:
InChIKey: FBWATUSLMLUUND-UHFFFAOYSA-N
SMILES: COc2cc(N1CCN(C)CC1)ccc2Nc3nc(N)n(C(C)=O)n3

Received at FYIcenter.com on: 2023-09-11

Molecule ID: FYI-1004504 Edit

Molecule Structure InChIKey: FBWATUSLMLUUND-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2cc(N1CCN(C)CC1)ccc2Nc3nc(N)n(C(C)=O)n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004504
FYIcenter.com

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.6434    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8559    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4310    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1521    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2847    2.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3458    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    5.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7057    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1304    0.0000    0.0000 C   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  2  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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 10  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  5  1  0  0  0  0
 20 19  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  1  0  0  0  0
 24 19  1  0  0  0  0
 25 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004504-3D
FYIcenter.com

 48 50  0  0  0  0  0  0  0  0999 V2000
    0.8761   -0.4729    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1898   -0.0433   -0.1761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    0.5970    0.8112 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    0.5995    2.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    1.2268    3.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.1287    4.4979 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    2.2690    5.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8175    1.7624    6.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9457    0.7403    7.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5379    0.2565    8.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515   -0.3790    6.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    0.0753    5.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724    1.9048    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    1.9127    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0959    1.2296    0.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.1163   -0.9573 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7374    1.2109   -1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141    0.6268   -2.7243 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1932    0.7667   -2.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8615    0.3213   -4.0428 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856    1.4514   -1.9094 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358    1.7800   -1.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4928    2.5706   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9648    1.4066   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8435    1.7509   -0.9832 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.9057   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    0.3740    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.2559    0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6480    0.0947    2.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2912    2.7673    5.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344    3.0303    5.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    2.6196    7.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225    1.3529    6.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6561    1.0808    9.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5184   -0.2072    8.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -0.4792    9.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0532   -1.1077    6.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.8990    6.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.4529    5.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1655   -0.8126    4.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1433    2.3927    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8301    0.5882   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081   -0.3437   -4.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8829    0.2986   -4.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6408    2.8965    0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376    3.4657   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1449    1.9611    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  2  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
$$$$

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2023-09-16, 2838👍, 0💬