Molecule FYI-1007847

A

Molecule Summary:

ID: FYI-1007847
Names:
InChIKey: TVAYGLCHPWFKBS-UHFFFAOYSA-N
SMILES: CN4CCN(c1nc(Cl)nc2c1ncn2C3CCCCO3)CC4

Received at FYIcenter.com on: 2024-03-18

Molecule ID: FYI-1007847 Edit

Molecule Structure InChIKey: TVAYGLCHPWFKBS-UHFFFAOYSA-N

Molecule Structure SMILES String: CN4CCN(c1nc(Cl)nc2c1ncn2C3CCCCO3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007847
FYIcenter.com

 23 26  0  0  0  0  0  0  0  0999 V2000
    9.0140    9.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    8.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    9.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3767    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5892    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    5.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    7.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    7.5817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    3.4123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6352    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2048    4.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.0405    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  5  1  0  0  0  0
  9  8  2  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  2  0  0  0  0
 13  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  9  1  0  0  0  0
 18 15  1  0  0  0  0
 19 18  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
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007847-3D
FYIcenter.com

 44 47  0     1  0  0  0  0  0999 V2000
   -0.0806    4.2502    0.3968 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -1.3631    0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863    0.0957    0.0141 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9138   -0.4134    0.0814 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -0.9147    0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0563   -1.4490   -0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2720    2.0358    0.1960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.8913    0.2415 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687   -0.2356    0.1291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9741   -0.0751   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.8725   -0.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004   -0.8737    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4946    0.0141   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949   -0.0532   -1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -1.7427    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0527   -1.1400   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175    0.6811    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3419   -1.2370    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664    0.5688    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480   -0.0939    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -1.6072   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -1.7556   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0182    2.5450    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    0.6597    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1551    1.6026    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    1.4288   -1.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -1.5325    1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.3340    1.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7783    0.9663   -0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440   -0.6582   -1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    0.5690   -1.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5914   -2.3838    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -2.4023   -0.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305   -1.0154   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -2.0736   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5525   -0.3619    1.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6896   -2.1221    1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1847   -2.4191   -1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3111   -1.1370   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 17  2  0  0  0  0
  7 23  1  0  0  0  0
  8 19  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 504👍, 0💬