Molecule FYI-1008508

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A

Molecule Summary:

ID: FYI-1008508
Names:
InChIKey: BNFNNBMLBZTVGL-UHFFFAOYSA-N
SMILES: C#CCNC(=O)c1cccnc1SC

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008508 Edit

Molecule Structure InChIKey: BNFNNBMLBZTVGL-UHFFFAOYSA-N

Molecule Structure SMILES String: C#CCNC(=O)c1cccnc1SC

Download SDF Download SVG Structure in 2D SDF:

FYI-1008508
FYIcenter.com

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.4000    0.0000 O   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    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   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
  8  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  3  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008508-3D
FYIcenter.com

 24 24  0     0  0  0  0  0  0999 V2000
   -0.8299    2.1664   -0.3008 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.0537   -1.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391   -1.0274    0.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    0.4252    0.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -0.5964   -0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358    0.5036   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7742   -0.4980   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -1.8580   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -1.9794    0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -0.8175    0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -0.9857   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    3.1535    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.2311    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    1.2289    0.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5606   -2.7567   -0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4389   -1.4420    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9226   -2.9526    0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014   -1.8740    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209   -1.0468   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547   -0.8578    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560    4.2123   -0.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    2.9953    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243    2.9114   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    2.1141    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  3  0  0  0  0
 14 24  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1676👍, 0💬