Molecule FYI-1005414

A

Molecule Summary:

ID: FYI-1005414
Names:
InChIKey: PIQJFYXOGLAPEL-GPWUBDCCSA-N
SMILES: O=C(O)C3=CS[C@@H]4/C(=C\\c2cc1CSCn1n2)C(=O)N34

Received at FYIcenter.com on: 2023-10-28

Molecule ID: FYI-1005414 Edit

Molecule Structure InChIKey: PIQJFYXOGLAPEL-GPWUBDCCSA-N

Molecule Structure SMILES String: O=C(O)C3=CS[C@@H]4/C(=C\c2cc1CSCn1n2)C(=O)N34

Download SDF Download SVG Structure in 2D SDF:

FYI-1005414
FYIcenter.com

 20 23  0  0  0  0  0  0  0  0999 V2000
    1.8326    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    9.8935    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    2.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9595    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8715    4.6096    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2203    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5847    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6184    1.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 12 15  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005414-3D
FYIcenter.com

 29 32  0     1  0  0  0  0  0999 V2000
    1.1389   -1.9946   -0.4048 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0300   -1.1473    0.1076 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    2.2924   -0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    0.8375    0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.9598   -0.6888 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0666    0.6280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050   -0.5183    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.4490    0.3099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694   -0.5176    0.7072 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6030    0.8214    0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9962    1.2852    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3414   -0.7325    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    1.3852   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    0.8028   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034    0.6116   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.8545   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.5125   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693    0.5552   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3149   -1.6662    0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -0.3307   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -0.7635    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    2.4129   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540   -2.5827   -1.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1773    2.5259   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0708    1.2867    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    0.7009   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0070   -2.5003   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.9063    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    1.1375    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4 20  1  0  0  0  0
  4 29  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
$$$$

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2023-11-02, 889👍, 0💬