Molecule FYI-1002929

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A

Molecule Summary:

ID: FYI-1002929
Names:
InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N
SMILES: O=N(=O)/N=C/1NCCN1Cc2ccc(Cl)nc2

Received at FYIcenter.com on: 2023-04-27

Molecule ID: FYI-1002929 Edit

Molecule Structure InChIKey: YWTYJOPNNQFBPC-UHFFFAOYSA-N

Molecule Structure SMILES String: O=N(=O)/N=C/1NCCN1Cc2ccc(Cl)nc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1002929
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.4357    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7357    4.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3663    4.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0075    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2199    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259    5.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    4.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    5.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    5.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    3.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  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  6  2  0  0  0  0
  9  4  1  0  0  0  0
  9  1  1  0  0  0  0
 10  3  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
 17 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002929-3D
FYIcenter.com

 27 28  0     0  0  0  0  0  0999 V2000
   -4.9980   -1.1150   -1.2394 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0436   -2.7423    0.4187 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7457   -1.1607   -0.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.2298    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.0597   -0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.8148    0.4652 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -1.6054   -0.0629 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4965    0.7035   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767    2.4898   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1400    0.8354    1.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.4397   -0.9797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.4708    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3514    0.2908    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -1.0578    0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    1.1281    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -1.5325   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670   -0.6193   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    3.3444    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    2.5489   -0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    1.7025    2.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431    0.1099    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934    2.6816   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    3.1511   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.1584    1.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669   -1.7569    0.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    2.1935    0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752   -2.5879   -0.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-09, 1411👍, 0💬