Molecule FYI-1007045

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A

Molecule Summary:

ID: FYI-1007045
Names:
InChIKey: VJUGVVOGVWAGRV-UHFFFAOYSA-N
SMILES: O=C1NCCc2c1[nH]c3c(Cl)ccc(Cl)c23

Received at FYIcenter.com on: 2024-01-26

Molecule ID: FYI-1007045 Edit

Molecule Structure InChIKey: VJUGVVOGVWAGRV-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C1NCCc2c1[nH]c3c(Cl)ccc(Cl)c23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007045
FYIcenter.com

 16 18  0  0  0  0  0  0  0  0999 V2000
    6.0700    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4327    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    5.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    6.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    5.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.0000    0.0000 Cl  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  2  0  0  0  0
  7  2  1  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
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15  8  1  0  0  0  0
 16  5  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007045-3D
FYIcenter.com

 24 26  0     0  0  0  0  0  0999 V2000
   -1.3374   -3.1887    0.1332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7063    2.9057   -0.1088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0748    2.1260    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.4953    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4950   -0.1232   -0.0594 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531   -0.6506    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677   -1.8214    0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485    0.6389    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6656   -0.5764    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -1.4545   -0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970    0.7813   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    0.9813    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7056   -1.5276    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    1.2328   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -1.0892   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3345    0.2703   -0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -2.0961    1.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2835   -2.6924   -0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -2.1823   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619   -1.4439   -1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    2.5038   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4968    0.0411   -0.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -1.8085   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3785    0.5749   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
$$$$

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2024-02-11, 216👍, 0💬