Molecule FYI-1007758

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A

Molecule Summary:

ID: FYI-1007758
Names:
InChIKey: BAVJUQKOPPVZTF-UHFFFAOYSA-N
SMILES: O=C(Cc1cccc(Cl)c1)Nc2ncccn2

Received at FYIcenter.com on: 2024-03-14

Molecule ID: FYI-1007758 Edit

Molecule Structure InChIKey: BAVJUQKOPPVZTF-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(Cc1cccc(Cl)c1)Nc2ncccn2

Download SDF Download SVG Structure in 2D SDF:

FYI-1007758
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9833    2.6585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  9  4  1  0  0  0  0
 10  2  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 15  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007758-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
   -4.0804    2.8192   -0.4694 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4143   -1.7765   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.0625    0.8775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.6465   -0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    1.0816    0.8743 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8950   -0.8607    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -0.5049    0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3472   -0.9719    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.8343    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9462   -1.5113    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6472    1.1671   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1069   -1.1785   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    0.1607   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    0.1341    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484   -0.4330   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    1.2423    0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0335    0.5066   -0.7728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.1447    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.8313    1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    1.6175    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -2.5583    0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7374   -1.9620   -1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281    0.5500    1.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    0.4051   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.0589   -2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2147    2.0042    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0123    0.6566   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
$$$$

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2024-03-23, 1037👍, 0💬