Molecule FYI-1006723

A

Molecule Summary:

ID: FYI-1006723
Names:
InChIKey: CQIAKQMSTPQBAU-SCDSUCTJSA-N
SMILES: CC(=O)N[C@@H]3CC[C@H]2Nc1ccc(C(N)=O)cc1[C@@H]2C3

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006723 Edit

Molecule Structure InChIKey: CQIAKQMSTPQBAU-SCDSUCTJSA-N

Molecule Structure SMILES String: CC(=O)N[C@@H]3CC[C@H]2Nc1ccc(C(N)=O)cc1[C@@H]2C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006723
FYIcenter.com

 20 22  0  0  1  0  0  0  0  0999 V2000
    7.1026    8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    6.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    8.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    8.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    6.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304    1.4253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.8926    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  2  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  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
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 13  1  0  0  0  0
 18 17  2  0  0  0  0
 18 10  1  0  0  0  0
 19 18  1  0  0  0  0
 19  8  1  0  0  0  0
 19 20  1  1  0  0  0
 20  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006723-3D
FYIcenter.com

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.8626    1.5135   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320    1.7529   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510    2.5523   -1.1558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464    0.9904    0.4902 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996    1.1032    0.4422 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2650   -0.2477    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.1702    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1367    0.9529    1.9095 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5706    1.1860    2.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5074    2.5249    2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728    3.1688    3.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2483    4.5084    3.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0942    5.1958    3.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9367    6.6224    3.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1970    7.4299    2.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    7.0738    4.7000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1331    4.5393    2.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3608    3.2109    2.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908    2.2806    1.3456 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0752    2.2603    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2903    1.9551   -0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    1.9711    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6541    0.4394   -0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7244    0.5962    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8787    1.3458   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -0.9944    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399   -0.6200    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    0.0015   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1853   -1.1254    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6725    0.7207    2.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    0.5569    2.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3760    2.6603    3.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9874    5.0333    4.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8887    7.1596    1.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    8.4138    3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    5.0369    2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506    2.4363    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820    3.2165    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6838    2.1350    2.3633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 25  1  6  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  6  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-01-24, 174👍, 0💬