Molecule FYI-1003079

A

Molecule Summary:

ID: FYI-1003079
Names:
InChIKey: YBJZQDUIORYJCF-UHFFFAOYSA-N
SMILES: CC(C)CCN3c2nc(Nc1ccc(O)c(C#N)c1)cnc2N(C)C(=O)C3C

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

Molecule ID: FYI-1003079 Edit

Molecule Structure InChIKey: YBJZQDUIORYJCF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)CCN3c2nc(Nc1ccc(O)c(C#N)c1)cnc2N(C)C(=O)C3C

Download SDF Download SVG Structure in 2D SDF:

FYI-1003079
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.3369    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    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  2  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
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  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
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  3  0  0  0  0
 19 16  2  0  0  0  0
 19 11  1  0  0  0  0
 20  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22  7  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 27  6  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003079-3D
FYIcenter.com

 52 54  0  0  1  0  0  0  0  0999 V2000
    6.3265   -1.8322    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3374   -1.0021    0.8980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116    0.4367    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -1.0787   -0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -0.4789   -1.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.5365   -2.9391 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -1.7929   -3.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7446   -2.9327   -2.8429 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9449   -4.1224   -3.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -5.3177   -2.7320 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5974   -6.4867   -2.7993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -6.5162   -3.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756   -7.7108   -3.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973   -8.9093   -3.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6610  -10.0876   -3.3633 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7335   -8.9183   -2.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116  -10.1456   -2.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586  -11.1047   -1.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -7.7029   -2.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -4.1644   -4.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -3.0705   -5.5752 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3197   -1.8881   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4552   -0.7249   -5.7324 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5689   -0.8251   -7.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2903    0.5302   -5.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730    1.5392   -5.8356 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.5690   -3.6423 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2491    1.9632   -3.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0800   -1.7908    2.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519   -1.4699    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   -2.8842    1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402   -1.4372    1.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    0.9523    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1547    0.4596    2.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962    1.0083    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8482   -2.1344   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6572   -0.5833   -0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4428    0.5613   -1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6441   -0.9731   -1.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133   -5.1715   -1.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676   -5.5890   -3.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5578   -7.6853   -4.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5164   -9.9131   -3.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -7.7163   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -5.1075   -5.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.8199   -7.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -0.1205   -7.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6212   -0.5385   -7.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6594    0.4259   -3.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700    2.1154   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6287    2.7509   -3.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    2.1248   -2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  3  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-19, 1304👍, 0💬