Molecule FYI-1008495

A

Molecule Summary:

ID: FYI-1008495
Names:
InChIKey: ANESUGPVKQFVPX-JMIUGGIZSA-N
SMILES: Cn4c(c2csc(N/N=C\\c1c#cc(Br)cc1)n2)nc3ccccc34

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

Molecule ID: FYI-1008495 Edit

Molecule Structure InChIKey: ANESUGPVKQFVPX-JMIUGGIZSA-N

Molecule Structure SMILES String: Cn4c(c2csc(N/N=C\c1c#cc(Br)cc1)n2)nc3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1008495
FYIcenter.com

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8426    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    3.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    7.9998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.7304    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    6.0382    0.0000 N   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
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 11 10  1  0  0  0  0
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 13 12  1  0  0  0  0
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 15 14  1  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  1  0  0  0  0
 20 19  3  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 24 23  1  0  0  0  0
 24 18  2  0  0  0  0
 25 14  2  0  0  0  0
 25 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008495-3D
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
   -2.0813    0.9713   -1.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    0.1035   -0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.8777   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -1.3244   -0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -2.2503    0.5258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7879   -2.4683    0.1475 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6387   -1.3726   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7212   -1.1250   -1.9866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5683   -0.7202   -3.2787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5862   -0.4715   -4.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0614   -0.4666   -3.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7899   -0.8569   -2.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9839   -0.8065   -2.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171   -0.3528   -3.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7216   -0.3163   -3.1593 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -11.3441    0.0315   -4.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8577   -0.0131   -4.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4319   -0.8543   -1.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.3969    0.6713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.7852    0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -0.9807    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -0.2332    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    0.7033   -0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042    0.9233   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1798    0.1560   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1653    0.9237   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.6803   -2.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7941    2.0003   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6576   -2.7719    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5768   -1.6069   -1.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2907   -0.1855   -5.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9368    0.3891   -5.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4611    0.3567   -5.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2961   -1.7071    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.3871    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113    1.2711   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.6530   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 25  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
$$$$

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2024-06-03, 1256👍, 0💬