Molecule FYI-1008264

A

Molecule Summary:

ID: FYI-1008264
Names:
InChIKey: WLHQHAUOOXYABV-UHFFFAOYSA-N
SMILES: CN3C(C(=O)Nc1ccccn1)=C(O)c2sc(Cl)cc2S3(=O)=O

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008264 Edit

Molecule Structure InChIKey: WLHQHAUOOXYABV-UHFFFAOYSA-N

Molecule Structure SMILES String: CN3C(C(=O)Nc1ccccn1)=C(O)c2sc(Cl)cc2S3(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1008264
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2747    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    6.2694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6580    7.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   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
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   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
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  5  1  0  0  0  0
 13 11  1  0  0  0  0
 14  4  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008264-3D
FYIcenter.com

 33 35  0     1  0  0  0  0  0999 V2000
   -6.3174   -1.8757    0.5259 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748    1.7937    0.2990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -2.1507   -0.1456 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    2.7155   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9339    1.9659    1.7171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204   -2.2234   -0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.0353   -2.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.5205   -0.5207 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0329   -0.0572    0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9983   -0.2571    1.6025 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    0.3237    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    0.1710   -0.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3489   -0.8141   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.9168   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4098    0.1434    0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    2.6993   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.0147   -0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -1.1753    0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4379   -0.2072    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538   -0.2941   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -0.4420   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3419   -0.4012    1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1469   -0.4975    0.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0994    0.9247    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3920    3.6257   -0.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7360    2.6434   -1.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8984    2.7524    0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5579    0.0028    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -2.2218   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488   -0.2588   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320   -0.5139   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.4389    2.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2211   -0.6123    0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 28  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 18  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
$$$$

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2024-07-11, 862👍, 0💬