Molecule FYI-1004023

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A

Molecule Summary:

ID: FYI-1004023
Names:
InChIKey: UIZVIJUGNWTATG-UHFFFAOYSA-N
SMILES: COc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004023 Edit

Molecule Structure InChIKey: UIZVIJUGNWTATG-UHFFFAOYSA-N

Molecule Structure SMILES String: COc3ccc(CSc2nnc(c1cccnc1)o2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004023
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
   12.5341    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    8.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    7.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6843    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4719    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    6.2203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312    5.0494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    3.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007    4.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5695    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    6.2203    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  1  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
 13  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 14  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 21  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004023-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7135    1.8323   -0.0853 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    0.4937   -0.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8099   -0.5571    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    2.1907   -0.2098 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    2.7156   -0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3228   -0.8008   -0.0209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6888   -0.0812    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2084    0.0901    0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3748   -0.5450   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3879    0.2226    1.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4585   -0.4016    0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.7053   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7727    0.0624    1.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -0.1525   -0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    0.8916   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0694    1.6895   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153   -1.4844    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3482    0.1342   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.4749    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9168   -2.0844    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4475   -1.0356   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -0.3250    0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7862   -0.4776   -0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -0.7836   -1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657    0.5824    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -1.0690   -1.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    0.3003    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.7857    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7146    1.1520   -0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -3.5197    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7144   -2.8185    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5195   -1.0995   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1121   -2.0460   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -0.3340   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
$$$$

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2023-08-17, 2532👍, 0💬