Molecule FYI-1007181

A

Molecule Summary:

ID: FYI-1007181
Names:
InChIKey: FCZSOIYKDYBREX-VOTSOKGWSA-O
SMILES: CC(=O)[OH+]c2cc(/C=C/c1csc(N(=O)=O)c1)nc3ccccc23

Received at FYIcenter.com on: 2024-02-06

Molecule ID: FYI-1007181 Edit

Molecule Structure InChIKey: FCZSOIYKDYBREX-VOTSOKGWSA-O

Molecule Structure SMILES String: CC(=O)[OH+]c2cc(/C=C/c1csc(N(=O)=O)c1)nc3ccccc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1007181
FYIcenter.com

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2125    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.4247    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    5.8832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    7.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0952    1.3587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.2261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 17 18  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007181-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1037   -1.1911   -1.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -1.2821   -1.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.7476   -2.9966 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134   -0.8259   -0.8945 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.6961   -0.7876   -0.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4021   -0.5869   -2.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7826   -0.5815   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -0.4464   -3.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -0.4508   -3.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5705   -0.3307   -4.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9522   -0.3153   -4.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5408   -0.1470   -6.3493 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642   -0.0985   -6.9754 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7275    0.0536   -8.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5365    0.0877   -8.7366 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7024    0.1428   -9.1426 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986   -0.2116   -5.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4802   -0.7123   -0.9373 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8343   -0.8559    0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6111   -0.9709    1.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0476   -1.1308    2.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6696   -1.1785    2.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594   -1.0666    1.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -0.8994    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -1.3758   -2.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8335   -0.1889   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -1.9433   -0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.8199   -0.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -0.4300   -3.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8993   -0.3521   -4.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4559   -0.5532   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572   -0.3913   -3.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404   -0.2029   -6.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -0.9402    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6904   -1.2214    3.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2292   -1.3085    3.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7918   -1.1212    1.8108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
$$$$

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2024-02-18, 1776👍, 0💬