Molecule FYI-1010988

A

Molecule Summary:

ID: FYI-1010988
Names:
InChIKey: JNVRWMYBFOXGPS-UHFFFAOYSA-N
SMILES: Cc3ccc(c1cccc(S(N)(=O)=O)c1c2nnn[nH]2)cc3

Received at FYIcenter.com on: 2024-07-22

Molecule ID: FYI-1010988 Edit

Molecule Structure InChIKey: JNVRWMYBFOXGPS-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc3ccc(c1cccc(S(N)(=O)=O)c1c2nnn[nH]2)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1010988
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.4622    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    7.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    7.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3406    1.1166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1039    3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    5.6000    0.0000 C   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
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  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
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  2  0  0  0  0
 15  6  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  2  0  0  0  0
 20 19  1  0  0  0  0
 20 16  1  0  0  0  0
 21  5  1  0  0  0  0
 22 21  2  0  0  0  0
 22  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010988-3D
FYIcenter.com

 35 37  0     0  0  0  0  0  0999 V2000
    3.5170    0.2492   -0.0566 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424   -0.4541   -0.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    1.5271   -0.5999 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903    0.4238    1.6193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.7639    1.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    1.7893   -1.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    2.9744    0.5914 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008    3.0368   -0.7472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -1.2692   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248   -0.3661   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.8353   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6162   -0.8279   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.6414   -0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.2074   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254   -3.1103   -0.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685    1.0542   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2658   -0.6313    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2948   -0.5987   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2724    0.0234    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -0.2056    1.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229   -0.1731   -1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6924    0.4782    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031   -3.3615   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -2.6014   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -4.1787   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -0.8045    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -0.7459   -2.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0884   -0.0540    2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403    0.0041   -2.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253   -0.0240    2.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5592    1.3278    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2375    0.1166   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2161    0.0941    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7362    1.5717    0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832    3.7953    1.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 20  1  0  0  0  0
 17 26  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

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2024-08-06, 1451👍, 0💬