Molecule FYI-1002960

A

Molecule Summary:

ID: FYI-1002960
Names:
InChIKey: IYXVCNSDGXPAND-UHFFFAOYSA-N
SMILES: CN3C(C2CSC(c1ccccc1O)=N2)SCC3(C)C(=O)O

Received at FYIcenter.com on: 2023-05-01

Molecule ID: FYI-1002960 Edit

Molecule Structure InChIKey: IYXVCNSDGXPAND-UHFFFAOYSA-N

Molecule Structure SMILES String: CN3C(C2CSC(c1ccccc1O)=N2)SCC3(C)C(=O)O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002960
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.1025    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0499    4.2543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6499    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2173    2.9229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8270    5.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1270    7.5414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    6.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    5.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    7.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    8.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0403    8.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    6.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225    6.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    4.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    0.0000    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  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
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 18 17  2  0  0  0  0
 18 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002960-3D
FYIcenter.com

 40 42  0     1  0  0  0  0  0999 V2000
   -1.2097    1.4191   -0.6323 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731   -2.1481   -0.7659 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6279    0.5359   -1.2684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9552   -1.4445   -0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302    2.0328    0.1867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7092   -0.3846    0.6457 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0335   -0.0566    0.7394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459    0.5632    0.0057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3880    0.2545    0.7602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2608   -0.7712    0.6976 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9028    1.1576   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    1.6611    0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -1.6099   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643   -0.9334    1.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7932   -0.2467   -0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -0.7141    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432   -0.2782   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.0771    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528   -1.2373   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0279    1.4667   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6893   -0.8477   -0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0270    0.5043   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083    0.8561    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.4218    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3319    2.1047   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7904    2.3974    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8802    1.2457    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    2.2096    1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025   -2.4683   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6121   -1.0734   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659   -1.3687    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1718   -0.1795    2.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5026   -1.7449    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3816    0.0262   -1.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1341   -2.3010   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2979    2.5182    0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4680   -1.5970   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678    0.8076   -0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8452    1.6383    0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 40  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
$$$$

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2023-05-31, 1525👍, 0💬