Molecule FYI-1004373

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A

Molecule Summary:

ID: FYI-1004373
Names:
InChIKey: BUDWTFCZGZYQHZ-UHFFFAOYSA-N
SMILES: Oc3cccc(CNc1ncnc2[nH]cnc12)c3

Received at FYIcenter.com on: 2023-09-04

Molecule ID: FYI-1004373 Edit

Molecule Structure InChIKey: BUDWTFCZGZYQHZ-UHFFFAOYSA-N

Molecule Structure SMILES String: Oc3cccc(CNc1ncnc2[nH]cnc12)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004373
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
   10.7399    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5274    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    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  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  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  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  6  2  0  0  0  0
 18  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004373-3D
FYIcenter.com

 29 31  0     0  0  0  0  0  0999 V2000
   -5.0102   -0.7092    1.9338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    0.1222   -0.1703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773   -1.8315   -0.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.7688    0.1531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -1.2076    0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    1.1742    0.2793 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681    1.0783   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502    0.4777   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4505   -0.4741   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.5105   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7821   -0.1104    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0423    0.1627    0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.3344   -1.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3294   -0.3660    0.8065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7880   -2.2247   -0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2201   -0.1945   -1.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183   -0.5447   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    2.0338    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.7998   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    1.6743    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157   -0.8597   -0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -2.4380   -0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874    0.2974    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    0.6015   -2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -3.2618   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6783   -0.3343   -2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9201   -0.9561   -0.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.0791    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824   -1.0579    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  2  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-16, 2378👍, 0💬