Molecule FYI-1012648

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A

Molecule Summary:

ID: FYI-1012648
Names:
InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N
SMILES: CC(c2cc1ccccc1s2)N(O)C(N)=O

Received at FYIcenter.com on: 2024-10-06

Molecule ID: FYI-1012648 Edit

Molecule Structure InChIKey: MWLSOWXNZPKENC-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(c2cc1ccccc1s2)N(O)C(N)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1012648
FYIcenter.com

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    6.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   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    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   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  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 11  3  1  0  0  0  0
 12  2  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012648-3D
FYIcenter.com

 28 29  0     1  0  0  0  0  0999 V2000
    0.4383    1.2572   -0.8216 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2116   -0.9953    1.3931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479    1.3749   -0.7108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5430   -0.2243    0.2865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    0.7925    1.4642 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -0.5218   -0.8649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2329   -0.2890   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9968   -0.5993    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6962   -1.1824   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981    0.7496   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548   -1.9630   -1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2085   -1.1683    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658    1.5338   -0.2106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -0.3931    0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3450    0.9434    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445    0.6850    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    0.1323   -1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4738   -2.2167    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3476   -2.2165   -2.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.0654   -1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -2.7072   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426   -2.2143    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    2.5810   -0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -0.8413    0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.5382    0.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.3754    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892    1.4422    1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9672    0.2232    2.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 16  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-10-14, 1211👍, 0💬