Molecule FYI-1006337

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A

Molecule Summary:

ID: FYI-1006337
Names:
InChIKey: RNTUHFQPSLQXAO-UHFFFAOYSA-N
SMILES: CCOc4nc(N2CCc1ccccc12)c3nc[nH]c3n4

Received at FYIcenter.com on: 2023-12-10

Molecule ID: FYI-1006337 Edit

Molecule Structure InChIKey: RNTUHFQPSLQXAO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc4nc(N2CCc1ccccc12)c3nc[nH]c3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1006337
FYIcenter.com

 21 24  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936    2.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    6.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517    4.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    5.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    7.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4865    7.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006337-3D
FYIcenter.com

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.0405   -1.5894    0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541   -1.6889    0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.0198   -0.7929 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3758   -1.1314   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -1.1215    0.1764 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4951   -1.2816    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   -1.4208    1.2011 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -0.8994    2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219   -1.1040    3.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820   -2.0764    2.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0191   -2.7404    3.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956   -3.5684    2.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2198   -3.7414    0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0594   -3.0857    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4096   -2.2148    1.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192   -1.3435   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3057   -1.4389   -1.7572 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1637   -1.5968   -3.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.5086   -3.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062   -1.3371   -2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802   -1.2344   -2.2176 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457   -2.0752    1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951   -2.0590   -0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7266   -0.5405    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.7461    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9595   -1.2148    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9598   -1.4374    2.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5903    0.1667    2.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -1.4943    4.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5672   -0.1675    3.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879   -2.6091    4.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6046   -4.0842    2.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7474   -4.3767    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991   -3.2692   -0.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -1.7844   -3.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -1.5951   -4.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-12-29, 928👍, 0💬