Molecule FYI-1008497

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A

Molecule Summary:

ID: FYI-1008497
Names:
InChIKey: AVJKVDHOEYVARO-UHFFFAOYSA-N
SMILES: c3ccc2oc(Sc1ncc[nH]1)nc2c3

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

Molecule ID: FYI-1008497 Edit

Molecule Structure InChIKey: AVJKVDHOEYVARO-UHFFFAOYSA-N

Molecule Structure SMILES String: c3ccc2oc(Sc1ncc[nH]1)nc2c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1008497
FYIcenter.com

 15 17  0  0  0  0  0  0  0  0999 V2000
    6.8871    1.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9564    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0197    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7408    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008497-3D
FYIcenter.com

 22 24  0     0  0  0  0  0  0999 V2000
   -1.5562    1.7956   -0.2707 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234   -0.2455   -0.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842    1.7094    0.2449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013    0.3731   -0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.6599    0.7533 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586   -0.4302   -0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    0.7679    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    1.0565   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2943   -1.5926   -0.4900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.8387    0.4699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6571   -1.5049   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255   -0.3148    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.4074    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980   -0.7902   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5643   -1.4105    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451   -2.5079   -0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9005    1.7555    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884   -2.3805   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -0.2836    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058    1.0798   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973   -1.0593   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6580   -2.3594    1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1695👍, 0💬