Molecule FYI-1007839

A

Molecule Summary:

ID: FYI-1007839
Names:
InChIKey: PBZZFRUXTGRDSA-UHFFFAOYSA-N
SMILES: Clc4ccc(N1CCOCC1)c(Nc3ccnc(Nc2ccccc2Cl)n3)c4

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

Molecule ID: FYI-1007839 Edit

Molecule Structure InChIKey: PBZZFRUXTGRDSA-UHFFFAOYSA-N

Molecule Structure SMILES String: Clc4ccc(N1CCOCC1)c(Nc3ccnc(Nc2ccccc2Cl)n3)c4

Download SDF Download SVG Structure in 2D SDF:

FYI-1007839
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 Cl  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
    4.8497    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
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   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
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  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  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 16  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 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007839-3D
FYIcenter.com

 47 50  0  0  0  0  0  0  0  0999 V2000
   -2.0687   -0.2086    0.0933 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -0.1213    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2756    1.1091   -0.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6733    1.1686   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4899    0.0134    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8807    0.1270    0.1631 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665   -0.6552   -0.7338 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -0.7919   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7327    0.4934    0.2122 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8737    1.2615    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782    1.4521    0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8164   -1.2438   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.4806    0.1293 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532   -3.6968   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -4.8919    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -6.0214   -0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -6.0037   -1.8598 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -4.8106   -2.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4060   -4.7901   -3.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358   -3.8551   -3.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0408   -2.8436   -3.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9212   -1.8671   -3.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -1.8766   -4.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -2.8678   -5.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604   -3.8463   -5.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -5.0502   -6.3736 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -3.6649   -1.6420 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -1.2824    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3043    2.0279   -0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    2.1629   -0.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.1163   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4046   -1.6548   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8336   -1.3374   -0.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642   -1.3479    0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3454    2.2365    1.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8007    0.7629    2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5605    2.0267   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796    2.0223    1.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7065   -2.6037    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -4.9546    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5785   -7.0081   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -5.6841   -3.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661   -2.8154   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2863   -1.1043   -2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016   -1.1115   -5.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1605   -2.8705   -6.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1038   -2.2399    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-03-23, 1373👍, 0💬