Molecule FYI-1008576

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A

Molecule Summary:

ID: FYI-1008576
Names:
InChIKey: XMARWBBLMXSOIH-UHFFFAOYSA-N
SMILES: N#C/C(=C\\1NCCCN1)c3nc2ccccc2[nH]3

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008576 Edit

Molecule Structure InChIKey: XMARWBBLMXSOIH-UHFFFAOYSA-N

Molecule Structure SMILES String: N#C/C(=C\1NCCCN1)c3nc2ccccc2[nH]3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008576
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    5.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   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
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  2  1  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  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 12  4  1  0  0  0  0
 13  3  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008576-3D
FYIcenter.com

 31 33  0     0  0  0  0  0  0999 V2000
   -1.9053   -1.3343    0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4218    0.5163   -0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779    1.1867    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7985   -0.7677   -0.5530 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    3.4231   -0.2957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2530   -1.6776    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9852   -2.3037    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5842   -0.3523   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200    0.0339   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0779    0.8837   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    0.3735   -0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    0.5263    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1496   -0.6909   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    0.8786    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692   -1.6242   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7780   -0.0624    0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4824   -1.2921   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3324    2.2831   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947   -2.3723    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0992   -1.4942    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930   -3.1836    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1722   -2.6311   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8874   -0.5376   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4185    0.1415    0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -1.6867    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5799    1.5139   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    2.1085    0.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0027    1.8336    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497   -2.5824   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8065    0.1687    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -2.0029   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5 18  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 170👍, 0💬