Molecule FYI-1009051

A

Molecule Summary:

ID: FYI-1009051
Names:
InChIKey: WYLPEILBEHVOEW-UHFFFAOYSA-N
SMILES: CN6CCN(c5ccc(Nc4ncc3nc(Sc1ccccc1)n(C2CCOCC2)c3n4)cc5)CC6

Received at FYIcenter.com on: 2024-04-29

Molecule ID: FYI-1009051 Edit

Molecule Structure InChIKey: WYLPEILBEHVOEW-UHFFFAOYSA-N

Molecule Structure SMILES String: CN6CCN(c5ccc(Nc4ncc3nc(Sc1ccccc1)n(C2CCOCC2)c3n4)cc5)CC6

Download SDF Download SVG Structure in 2D SDF:

FYI-1009051
FYIcenter.com

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   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    1.4000    0.0000 N   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
    1.2124    5.6000    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
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   10.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812   12.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    8.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   11.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    8.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    7.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    8.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    9.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096    6.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790    6.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4158    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    8.4448    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 15 16  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 17 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 24 36  1  0  0  0  0
 24 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009051-3D
FYIcenter.com

 67 72  0     0  0  0  0  0  0999 V2000
    4.8493    1.7384   -0.0237 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8682    3.2959   -0.0285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    0.5377   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8535   -0.2216    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3746    1.0934   -0.2477 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275   -0.8785    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638   -1.0452    0.0222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119   -2.8547    0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -3.3472    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167    1.8325   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    1.9730   -1.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    2.0040    1.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0755    3.2569   -1.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700    3.2857    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0941   -1.0027    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9335    1.0875   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2630   -0.1464    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1391    1.8762   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8642   -0.7158    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676    0.3880   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -1.5794    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6188   -0.8800    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5266    1.8767    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5100   -0.2769    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4965   -2.1394   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -2.9417    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4169   -2.3880    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -2.1924    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792   -0.9330    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2657   -2.7955   -0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.9559   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0929    0.6376   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    0.6670    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3488    0.0304   -1.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    0.0599    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9794   -0.2584   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518    2.6425   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0546    1.1253   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3690    1.9640   -2.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    2.0212    2.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667    1.1594    1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    3.3041   -2.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    4.1435   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734    4.1733    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7455    3.3535    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0017   -1.8680    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3121   -1.3741   -0.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0335    1.6879   -0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0158    0.9394   -1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1836   -0.7347    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1289    0.0767    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    2.1642    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2193    2.8010   -0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6309    2.7842   -0.4074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4472    2.1711    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4526    1.3055    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5910    0.6924    1.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3345   -2.6325   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4232   -3.7151    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614   -0.4560    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1821   -3.7746   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9728   -3.8610   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6163    0.8550   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.9074    2.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8355   -0.2177   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455   -0.1652    2.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9572   -0.7312   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 31  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 20  2  0  0  0  0
  6 21  1  0  0  0  0
  7 19  2  0  0  0  0
  7 27  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 62  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 29  1  0  0  0  0
 24 57  1  0  0  0  0
 25 30  2  0  0  0  0
 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-05, 1712👍, 0💬